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{
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"results": [
{
"id": "mp-639335",
"created_at": "2022-09-04T14:46:10.648748Z",
"structure_string": "Mn8 Sb8 Se16 Br8\n1.0\n3.925474 0.000000 0.000000\n0.000000 10.900101 0.000000\n0.000000 0.081373 27.606783\nMn Sb Se Br\n8 8 16 8\ndirect\n0.500000 0.000530 0.499162 Mn\n0.500000 0.930302 0.244423 Mn\n0.500000 0.424895 0.255835 Mn\n0.500000 0.575758 0.744119 Mn\n0.500000 0.999061 0.000363 Mn\n0.500000 0.068948 0.755586 Mn\n0.500000 0.514285 0.502540 Mn\n0.500000 0.499830 0.999777 Mn\n0.500000 0.352290 0.144084 Sb\n0.000000 0.173075 0.397739 Sb\n0.500000 0.145269 0.643643 Sb\n0.000000 0.825285 0.602991 Sb\n0.000000 0.328130 0.896673 Sb\n0.500000 0.853930 0.355898 Sb\n0.000000 0.671807 0.102972 Sb\n0.500000 0.647910 0.855831 Sb\n0.500000 0.730576 0.035652 Se\n0.000000 0.722407 0.790758 Se\n0.000000 0.217637 0.708632 Se\n0.500000 0.229540 0.464548 Se\n0.500000 0.766365 0.535353 Se\n0.500000 0.426658 0.818745 Se\n0.000000 0.948337 0.434061 Se\n0.000000 0.048751 0.565702 Se\n0.500000 0.573603 0.180923 Se\n0.000000 0.551436 0.933521 Se\n0.500000 0.269597 0.963928 Se\n0.000000 0.780964 0.291039 Se\n0.500000 0.922534 0.680399 Se\n0.500000 0.076300 0.319238 Se\n0.000000 0.277887 0.209049 Se\n0.000000 0.448782 0.065839 Se\n0.500000 0.416453 0.578722 Br\n0.000000 0.945420 0.182923 Br\n0.000000 0.054559 0.816981 Br\n0.500000 0.580190 0.421896 Br\n0.000000 0.555505 0.682988 Br\n0.500000 0.082936 0.078512 Br\n0.500000 0.918216 0.921992 Br\n0.000000 0.444044 0.316963 Br\n",
"nsites": 40,
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"elements": [
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"density": 4.661742573496187,
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"volume": 1181.2407722431456,
"volume_molar": 17.783995504748308,
"formula_full": "Mn8 Sb8 Se16 Br8",
"formula_reduced": "MnSbSe2Br",
"formula_anonymous": "ABCD2",
"energy": -200.62130519,
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"updated_at": "2021-11-28T01:37:23.723000Z",
"spacegroup": 6
},
{
"id": "mp-1187015",
"created_at": "2022-09-04T14:46:10.658631Z",
"structure_string": "Sm2 Hg1 Pb1\n1.0\n0.000000 3.848673 3.848673\n3.848673 0.000000 3.848673\n3.848673 3.848673 0.000000\nSm Hg Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.318867758208684,
"density_atomic": 0.03508301881143988,
"volume": 114.01527392778637,
"volume_molar": 17.165400709577188,
"formula_full": "Sm2 Hg1 Pb1",
"formula_reduced": "Sm2HgPb",
"formula_anonymous": "ABC2",
"energy": -15.42451526,
"energy_per_atom": -3.856128815,
"energy_above_hull": null,
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"energy_uncorrected": -15.42451526,
"band_gap": 0.0,
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"total_magnetization": 0.0018459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.293000Z",
"spacegroup": 225
},
{
"id": "mp-13829",
"created_at": "2022-09-04T14:46:10.985452Z",
"structure_string": "Tl2 Cu6 S4\n1.0\n1.921988 7.264539 0.000000\n-1.921988 7.264539 0.000000\n0.000000 3.086915 7.842241\nTl Cu S\n2 6 4\ndirect\n0.859864 0.859864 0.051771 Tl\n0.140136 0.140136 0.948229 Tl\n0.410418 0.410418 0.638683 Cu\n0.312946 0.312946 0.418371 Cu\n0.058886 0.058886 0.597026 Cu\n0.941114 0.941114 0.402974 Cu\n0.687054 0.687054 0.581629 Cu\n0.589582 0.589582 0.361317 Cu\n0.476756 0.476756 0.231065 S\n0.523244 0.523244 0.768935 S\n0.813478 0.813478 0.671644 S\n0.186522 0.186522 0.328356 S\n",
"nsites": 12,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-S-Tl",
"density": 6.963153991980455,
"density_atomic": 0.05479643876136697,
"volume": 218.99233364888553,
"volume_molar": 10.990022154953943,
"formula_full": "Tl2 Cu6 S4",
"formula_reduced": "TlCu3S2",
"formula_anonymous": "AB2C3",
"energy": -50.41395256,
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"updated_at": "2021-11-28T01:37:15.138000Z",
"spacegroup": 12
},
{
"id": "mp-850940",
"created_at": "2022-09-04T14:46:10.662678Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.880547 0.000000 0.000000\n0.271192 5.856905 0.000000\n0.071359 0.166421 15.952091\nMn O F\n12 5 19\ndirect\n0.044898 0.198584 0.425059 Mn\n0.986453 0.853403 0.250314 Mn\n0.972744 0.161096 0.084684 Mn\n0.992497 0.164271 0.746466 Mn\n0.990806 0.837059 0.583582 Mn\n0.017280 0.839719 0.905017 Mn\n0.507085 0.351524 0.588005 Mn\n0.507176 0.331492 0.924835 Mn\n0.511751 0.321080 0.244915 Mn\n0.521050 0.649435 0.080989 Mn\n0.493546 0.645507 0.417078 Mn\n0.490244 0.652002 0.752327 Mn\n0.221427 0.882705 0.800170 O\n0.309525 0.400965 0.482347 O\n0.718669 0.373643 0.031955 O\n0.704611 0.389417 0.695399 O\n0.784833 0.109204 0.187914 O\n0.237450 0.103530 0.307725 F\n0.223515 0.119763 0.636742 F\n0.204773 0.123176 0.978114 F\n0.235806 0.891741 0.130983 F\n0.237240 0.892316 0.473423 F\n0.262801 0.396850 0.139613 F\n0.262509 0.605035 0.302673 F\n0.264953 0.612538 0.644161 F\n0.261555 0.382747 0.814287 F\n0.272616 0.622864 0.971093 F\n0.728633 0.618328 0.195670 F\n0.742023 0.385013 0.357082 F\n0.742076 0.608381 0.527319 F\n0.724045 0.609957 0.859982 F\n0.770398 0.120695 0.529049 F\n0.759312 0.875275 0.364878 F\n0.777877 0.869745 0.013494 F\n0.769986 0.111318 0.858749 F\n0.747834 0.889621 0.693906 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.0065964204689095,
"density_atomic": 0.07894928535603636,
"volume": 455.9889280523739,
"volume_molar": 7.627859749258079,
"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
"formula_anonymous": "A5B12C19",
"energy": -266.62199565,
"energy_per_atom": -7.406166545833333,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:23.346000Z",
"spacegroup": 1
},
{
"id": "mp-1218670",
"created_at": "2022-09-04T14:46:10.675932Z",
"structure_string": "Sr8 La2 Mn10 O26\n1.0\n0.000000 0.000000 7.881349\n8.786144 0.000000 0.000000\n0.000000 8.786144 0.000000\nSr La Mn O\n8 2 10 26\ndirect\n0.251327 0.278846 0.111955 Sr\n0.251327 0.721154 0.888045 Sr\n0.751327 0.111955 0.721154 Sr\n0.751327 0.888045 0.278846 Sr\n0.748673 0.721154 0.888045 Sr\n0.748673 0.278846 0.111955 Sr\n0.248673 0.888045 0.278846 Sr\n0.248673 0.111955 0.721154 Sr\n0.250000 0.500000 0.500000 La\n0.750000 0.500000 0.500000 La\n0.500000 0.596286 0.195144 Mn\n0.500000 0.403714 0.804856 Mn\n0.000000 0.195144 0.403714 Mn\n0.000000 0.804856 0.596286 Mn\n0.000000 0.602670 0.201194 Mn\n0.000000 0.397330 0.798806 Mn\n0.500000 0.201194 0.397330 Mn\n0.500000 0.798806 0.602670 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.731443 0.392056 O\n0.000000 0.268557 0.607944 O\n0.500000 0.392056 0.268557 O\n0.500000 0.607944 0.731443 O\n0.500000 0.676349 0.417375 O\n0.500000 0.323651 0.582625 O\n0.000000 0.417375 0.323651 O\n0.000000 0.582625 0.676349 O\n0.249127 0.583301 0.186490 O\n0.249127 0.416699 0.813510 O\n0.749127 0.186490 0.416699 O\n0.749127 0.813510 0.583301 O\n0.750873 0.416699 0.813510 O\n0.750873 0.583301 0.186490 O\n0.250873 0.813510 0.583301 O\n0.250873 0.186490 0.416699 O\n0.500000 0.781194 0.074815 O\n0.500000 0.218806 0.925185 O\n0.000000 0.074815 0.218806 O\n0.000000 0.925185 0.781194 O\n0.250000 0.000000 0.000000 O\n0.750000 0.000000 0.000000 O\n0.000000 0.772937 0.066260 O\n0.000000 0.227063 0.933740 O\n0.500000 0.066260 0.227063 O\n0.500000 0.933740 0.772937 O\n",
"nsites": 46,
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"elements": [
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"O"
],
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"density": 5.306137500853009,
"density_atomic": 0.07560676195989025,
"volume": 608.4111897875381,
"volume_molar": 7.965082227955715,
"formula_full": "Sr8 La2 Mn10 O26",
"formula_reduced": "Sr4LaMn5O13",
"formula_anonymous": "AB4C5D13",
"energy": -365.1462309900001,
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"spacegroup": 84
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{
"id": "mp-14842",
"created_at": "2022-09-04T14:46:10.989878Z",
"structure_string": "Mg3 Ni20 P6\n1.0\n0.000000 5.545931 5.545931\n5.545931 0.000000 5.545931\n5.545931 5.545931 0.000000\nMg Ni P\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.384153 0.384153 0.847542 Ni\n0.615848 0.615848 0.615847 Ni\n0.000000 0.349187 0.000000 Ni\n0.349187 0.000000 0.000000 Ni\n0.000000 0.349187 0.650813 Ni\n0.847542 0.384153 0.384152 Ni\n0.349187 0.000000 0.650813 Ni\n0.000000 0.000000 0.349187 Ni\n0.650813 0.349187 0.000000 Ni\n0.000000 0.650813 0.349187 Ni\n0.000000 0.000000 0.650813 Ni\n0.349187 0.650813 0.000000 Ni\n0.650813 0.000000 0.000000 Ni\n0.000000 0.650813 0.000000 Ni\n0.384153 0.847543 0.384153 Ni\n0.615847 0.615848 0.152457 Ni\n0.615847 0.152458 0.615847 Ni\n0.152458 0.615848 0.615848 Ni\n0.384152 0.384153 0.384152 Ni\n0.650813 0.000000 0.349187 Ni\n0.264361 0.264361 0.735639 P\n0.735639 0.735639 0.264361 P\n0.735639 0.264361 0.264361 P\n0.264361 0.735639 0.735639 P\n0.264361 0.735639 0.264361 P\n0.735639 0.264361 0.735639 P\n",
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"formula_full": "Mg3 Ni20 P6",
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{
"id": "mp-771885",
"created_at": "2022-09-04T14:46:10.704769Z",
"structure_string": "Fe5 Sb1 P6 O24\n1.0\n7.390033 -4.345170 0.000000\n7.390033 4.345170 0.000000\n4.835172 0.000000 7.079138\nFe Sb P O\n5 1 6 24\ndirect\n0.005665 0.005665 0.005665 Fe\n0.355934 0.355934 0.355934 Fe\n0.499466 0.499466 0.499466 Fe\n0.144332 0.144332 0.144332 Fe\n0.642001 0.642001 0.642001 Fe\n0.857539 0.857539 0.857539 Sb\n0.744933 0.045328 0.455123 P\n0.045328 0.455123 0.744933 P\n0.455123 0.744933 0.045328 P\n0.539486 0.252194 0.955416 P\n0.955416 0.539486 0.252194 P\n0.252194 0.955416 0.539486 P\n0.888031 0.503815 0.678518 O\n0.503815 0.678518 0.888031 O\n0.678518 0.888031 0.503815 O\n0.909174 0.057684 0.264061 O\n0.812934 0.010020 0.614356 O\n0.589121 0.240799 0.442684 O\n0.057684 0.264061 0.909174 O\n0.240799 0.442684 0.589121 O\n0.390698 0.177954 0.995799 O\n0.442684 0.589121 0.240799 O\n0.743834 0.086766 0.939932 O\n0.995799 0.390698 0.177954 O\n0.010020 0.614356 0.812934 O\n0.264061 0.909174 0.057684 O\n0.562943 0.405186 0.757280 O\n0.614356 0.812934 0.010020 O\n0.757280 0.562943 0.405186 O\n0.939932 0.743834 0.086766 O\n0.405186 0.757280 0.562943 O\n0.177954 0.995799 0.390698 O\n0.086766 0.939932 0.743834 O\n0.310375 0.112104 0.508502 O\n0.508502 0.310375 0.112104 O\n0.112104 0.508502 0.310375 O\n",
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"formula_full": "Fe5 Sb1 P6 O24",
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"energy": -281.28023739,
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"spacegroup": 146
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{
"id": "mp-569848",
"created_at": "2022-09-04T14:46:10.770556Z",
"structure_string": "Lu3 In3 Pt3\n1.0\n3.825581 -6.626100 0.000000\n3.825581 6.626100 0.000000\n0.000000 0.000000 3.767402\nLu In Pt\n3 3 3\ndirect\n0.000000 0.594600 0.500000 Lu\n0.594600 0.000000 0.500000 Lu\n0.405400 0.405400 0.500000 Lu\n0.000000 0.262683 0.000000 In\n0.262683 0.000000 0.000000 In\n0.737317 0.737317 0.000000 In\n0.000000 0.000000 0.500000 Pt\n0.666667 0.333333 0.000000 Pt\n0.333333 0.666667 0.000000 Pt\n",
"nsites": 9,
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"volume": 190.99735251826976,
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"formula_full": "Lu3 In3 Pt3",
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"spacegroup": 189
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{
"id": "mp-1046311",
"created_at": "2022-09-04T14:46:11.010156Z",
"structure_string": "Sr4 Y2 Cu4 Ag2 O14\n1.0\n-2.686327 2.687988 12.037759\n2.686327 -2.687988 12.037759\n2.686327 2.687988 -12.037759\nSr Y Cu Ag O\n4 2 4 2 14\ndirect\n0.672853 0.150407 0.520864 Sr\n0.370456 0.849593 0.522446 Sr\n0.172853 0.651990 0.522446 Sr\n0.870456 0.348010 0.520864 Sr\n0.014376 0.500000 0.514376 Y\n0.514376 0.000000 0.514376 Y\n0.089737 0.073862 0.016815 Cu\n0.942954 0.926138 0.015875 Cu\n0.589737 0.572921 0.015875 Cu\n0.442954 0.427079 0.016815 Cu\n0.758984 0.766617 0.025601 Ag\n0.258984 0.233383 0.992367 Ag\n0.835907 0.211884 0.547791 O\n0.335907 0.788116 0.624024 O\n0.824845 0.308332 0.012853 O\n0.704521 0.691668 0.516513 O\n0.324845 0.311992 0.516513 O\n0.204521 0.688008 0.012853 O\n0.326135 0.810960 0.016108 O\n0.205148 0.189040 0.515175 O\n0.826135 0.810027 0.515175 O\n0.705148 0.189973 0.016108 O\n0.683714 0.664469 0.022189 O\n0.357720 0.335531 0.019245 O\n0.183714 0.161525 0.019245 O\n0.857720 0.838475 0.022189 O\n",
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"formula_full": "Sr4 Y2 Cu4 Ag2 O14",
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