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{
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"results": [
{
"id": "mp-1022188",
"created_at": "2022-09-04T14:46:19.959839Z",
"structure_string": "Ba2 Mg12 Cu2\n1.0\n4.989360 0.000000 0.000000\n0.000000 6.083314 0.000000\n0.000000 0.000000 14.018783\nBa Mg Cu\n2 12 2\ndirect\n0.500000 0.500000 0.206593 Ba\n0.500000 0.000000 0.706593 Ba\n0.500000 0.243342 0.442372 Mg\n0.500000 0.756658 0.442372 Mg\n0.000000 0.759262 0.073679 Mg\n0.000000 0.240738 0.073679 Mg\n0.000000 0.000000 0.289749 Mg\n0.000000 0.500000 0.373706 Mg\n0.500000 0.743342 0.942372 Mg\n0.500000 0.256658 0.942372 Mg\n0.000000 0.259262 0.573679 Mg\n0.000000 0.740738 0.573679 Mg\n0.000000 0.500000 0.789749 Mg\n0.000000 0.000000 0.873706 Mg\n0.500000 0.000000 0.097847 Cu\n0.500000 0.500000 0.597847 Cu\n",
"nsites": 16,
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"elements": [
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"Mg",
"Cu"
],
"chemical_system": "Ba-Cu-Mg",
"density": 2.706084194373364,
"density_atomic": 0.03760318181858084,
"volume": 425.49590822375376,
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"formula_full": "Ba2 Mg12 Cu2",
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"formula_anonymous": "ABC6",
"energy": -29.96418113,
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"updated_at": "2021-11-28T01:37:24.056000Z",
"spacegroup": 38
},
{
"id": "mp-1221141",
"created_at": "2022-09-04T14:43:10.234888Z",
"structure_string": "Na5 Br4 Cl1\n1.0\n-2.110877 2.110877 14.920559\n2.110877 -2.110877 14.920559\n2.110877 2.110877 -14.920559\nNa Br Cl\n5 4 1\ndirect\n0.800006 0.800006 0.000000 Na\n0.199994 0.199994 0.000000 Na\n0.599059 0.599059 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.400941 0.400941 0.000000 Na\n0.900253 0.900253 0.000000 Br\n0.300037 0.300037 0.000000 Br\n0.699963 0.699963 0.000000 Br\n0.099747 0.099747 0.000000 Br\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 10,
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"elements": [
"Na",
"Br",
"Cl"
],
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"density": 2.93489456719915,
"density_atomic": 0.03760356833450748,
"volume": 265.9322091734403,
"volume_molar": 16.014811962602206,
"formula_full": "Na5 Br4 Cl1",
"formula_reduced": "Na5Br4Cl",
"formula_anonymous": "AB4C5",
"energy": -33.91901046,
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"updated_at": "2021-11-28T01:36:05.852000Z",
"spacegroup": 139
},
{
"id": "mp-1232150",
"created_at": "2022-09-04T14:46:17.118886Z",
"structure_string": "Mg2 Sc2 Se6\n1.0\n6.349084 3.529914 0.000000\n-6.349084 3.529914 0.000000\n0.000000 3.307279 5.932551\nMg Sc Se\n2 2 6\ndirect\n0.335253 0.664747 0.000000 Mg\n0.664747 0.335253 0.000000 Mg\n0.803021 0.803021 0.321047 Sc\n0.196979 0.196979 0.678953 Sc\n0.203481 0.867308 0.225792 Se\n0.796519 0.132692 0.774208 Se\n0.132692 0.796519 0.774208 Se\n0.867308 0.203481 0.225792 Se\n0.527691 0.527691 0.742806 Se\n0.472309 0.472309 0.257194 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"Se"
],
"chemical_system": "Mg-Sc-Se",
"density": 3.8234357014186604,
"density_atomic": 0.03760566962168968,
"volume": 265.9173497134681,
"volume_molar": 16.013917105006506,
"formula_full": "Mg2 Sc2 Se6",
"formula_reduced": "MgScSe3",
"formula_anonymous": "ABC3",
"energy": -50.28159294,
"energy_per_atom": -5.028159294,
"energy_above_hull": null,
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"energy_uncorrected": -47.44959294,
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"total_magnetization": 2.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.570000Z",
"spacegroup": 12
},
{
"id": "mp-10988",
"created_at": "2022-09-04T14:42:54.362727Z",
"structure_string": "Na1 Yb1 Se2\n1.0\n7.114233 -2.092768 0.000000\n7.114233 2.092768 0.000000\n6.498612 0.000000 3.572120\nNa Yb Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Yb\n0.755570 0.755570 0.755570 Se\n0.244430 0.244430 0.244430 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Yb",
"Se"
],
"chemical_system": "Na-Se-Yb",
"density": 5.5256773786333735,
"density_atomic": 0.037605795927109144,
"volume": 106.36658263404799,
"volume_molar": 16.013863319560215,
"formula_full": "Na1 Yb1 Se2",
"formula_reduced": "NaYbSe2",
"formula_anonymous": "ABC2",
"energy": -15.83470016,
"energy_per_atom": -3.95867504,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0011462,
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"updated_at": "2021-11-28T01:35:50.519000Z",
"spacegroup": 166
},
{
"id": "mp-711343",
"created_at": "2022-09-04T14:39:23.468327Z",
"structure_string": "H16 Ru8 C64 S24 N8 Cl24 O24\n1.0\n10.597685 0.000000 0.000000\n0.000000 14.790547 0.000000\n0.000000 0.000000 28.500391\nH Ru C S N Cl O\n16 8 64 24 8 24 24\ndirect\n0.883848 0.217470 0.883406 H\n0.383848 0.782530 0.116594 H\n0.383848 0.717470 0.616594 H\n0.883848 0.282530 0.383406 H\n0.774115 0.152927 0.852309 H\n0.274115 0.847073 0.147691 H\n0.274115 0.652927 0.647691 H\n0.774115 0.347073 0.352309 H\n0.266077 0.075614 0.677468 H\n0.766077 0.924386 0.322532 H\n0.766077 0.575614 0.822532 H\n0.266077 0.424386 0.177468 H\n0.184376 0.147240 0.591724 H\n0.684376 0.852760 0.408276 H\n0.684376 0.647240 0.908276 H\n0.184376 0.352760 0.091724 H\n0.481194 0.106742 0.755927 Ru\n0.981194 0.893258 0.244073 Ru\n0.981194 0.606742 0.744073 Ru\n0.481194 0.393258 0.255927 Ru\n0.991695 0.215977 0.529867 Ru\n0.491695 0.784023 0.470133 Ru\n0.491695 0.715977 0.970133 Ru\n0.991695 0.284023 0.029867 Ru\n0.946490 0.096703 0.858955 C\n0.446490 0.903297 0.141045 C\n0.446490 0.596703 0.641045 C\n0.946490 0.403297 0.358955 C\n0.369946 0.115675 0.868717 C\n0.869946 0.884325 0.131283 C\n0.869946 0.615675 0.631283 C\n0.369946 0.384325 0.368717 C\n0.307614 0.179494 0.888873 C\n0.807614 0.820506 0.111127 C\n0.807614 0.679494 0.611127 C\n0.307614 0.320506 0.388873 C\n0.031512 0.034478 0.850757 C\n0.531512 0.965522 0.149243 C\n0.531512 0.534478 0.649243 C\n0.031512 0.465522 0.350757 C\n0.653527 0.835184 0.751554 C\n0.153527 0.164816 0.248446 C\n0.153527 0.335184 0.748446 C\n0.653527 0.664816 0.251554 C\n0.662831 0.915756 0.735542 C\n0.162831 0.084244 0.264458 C\n0.162831 0.415756 0.764458 C\n0.662831 0.584244 0.235542 C\n0.629712 0.299679 0.717568 C\n0.129712 0.700321 0.282432 C\n0.129712 0.799679 0.782432 C\n0.629712 0.200321 0.217568 C\n0.703094 0.307995 0.681743 C\n0.203094 0.692005 0.318257 C\n0.203094 0.807995 0.818257 C\n0.703094 0.192005 0.181743 C\n0.052525 0.050588 0.682292 C\n0.552525 0.949412 0.317708 C\n0.552525 0.550588 0.817708 C\n0.052525 0.449412 0.182292 C\n0.092565 0.073537 0.444799 C\n0.592565 0.926463 0.555201 C\n0.592565 0.573537 0.055201 C\n0.092565 0.426463 0.944799 C\n0.203019 0.051915 0.429605 C\n0.703019 0.948085 0.570395 C\n0.703019 0.551915 0.070395 C\n0.203019 0.448085 0.929605 C\n0.113432 0.979644 0.650464 C\n0.613432 0.020356 0.349536 C\n0.613432 0.479644 0.849536 C\n0.113432 0.520356 0.150464 C\n0.266277 0.424006 0.547127 C\n0.766277 0.575994 0.452873 C\n0.766277 0.924006 0.952873 C\n0.266277 0.075994 0.047127 C\n0.155766 0.418542 0.528513 C\n0.655766 0.581458 0.471487 C\n0.655766 0.918542 0.971487 C\n0.155766 0.081458 0.028513 C\n0.580053 0.201312 0.531488 C\n0.080053 0.798688 0.468512 C\n0.080053 0.701312 0.968512 C\n0.580053 0.298688 0.031488 C\n0.677588 0.252383 0.535805 C\n0.177588 0.747617 0.464195 C\n0.177588 0.752383 0.964195 C\n0.677588 0.247617 0.035805 C\n0.486438 0.092983 0.834935 S\n0.986438 0.907017 0.165065 S\n0.986438 0.592983 0.665065 S\n0.486438 0.407017 0.334935 S\n0.661028 0.022320 0.747920 S\n0.161028 0.977680 0.252080 S\n0.161028 0.522320 0.752080 S\n0.661028 0.477680 0.247920 S\n0.598309 0.234599 0.760803 S\n0.098309 0.765401 0.239197 S\n0.098309 0.734599 0.739197 S\n0.598309 0.265401 0.260803 S\n0.987890 0.146437 0.459295 S\n0.487890 0.853563 0.540705 S\n0.487890 0.646437 0.040705 S\n0.987890 0.353563 0.959295 S\n0.091473 0.340527 0.497430 S\n0.591473 0.659473 0.502570 S\n0.591473 0.840527 0.002570 S\n0.091473 0.159473 0.997430 S\n0.810914 0.284975 0.516273 S\n0.310914 0.715025 0.483727 S\n0.310914 0.784975 0.983727 S\n0.810914 0.215025 0.016273 S\n0.864242 0.159095 0.865135 N\n0.364242 0.840905 0.134865 N\n0.364242 0.659095 0.634865 N\n0.864242 0.340905 0.365135 N\n0.174996 0.046991 0.672260 N\n0.674996 0.953009 0.327740 N\n0.674996 0.546991 0.827740 N\n0.174996 0.453009 0.172260 N\n0.459296 0.115297 0.673050 Cl\n0.959296 0.884703 0.326950 Cl\n0.959296 0.615297 0.826950 Cl\n0.459296 0.384703 0.173050 Cl\n0.360675 0.973447 0.752438 Cl\n0.860675 0.026553 0.247562 Cl\n0.860675 0.473447 0.747562 Cl\n0.360675 0.526553 0.252438 Cl\n0.290233 0.187492 0.760993 Cl\n0.790233 0.812508 0.239007 Cl\n0.790233 0.687492 0.739007 Cl\n0.290233 0.312508 0.260993 Cl\n0.013330 0.275295 0.605439 Cl\n0.513330 0.724705 0.394561 Cl\n0.513330 0.775295 0.894561 Cl\n0.013330 0.224705 0.105439 Cl\n0.205416 0.142352 0.546889 Cl\n0.705416 0.857648 0.453111 Cl\n0.705416 0.642352 0.953111 Cl\n0.205416 0.357648 0.046889 Cl\n0.897703 0.088513 0.563814 Cl\n0.397703 0.911487 0.436186 Cl\n0.397703 0.588513 0.936186 Cl\n0.897703 0.411487 0.063814 Cl\n0.603433 0.065542 0.858686 O\n0.103433 0.934458 0.141314 O\n0.103433 0.565542 0.641314 O\n0.603433 0.434458 0.358686 O\n0.783646 0.060628 0.761004 O\n0.283646 0.939372 0.238996 O\n0.283646 0.560628 0.738996 O\n0.783646 0.439372 0.261004 O\n0.660015 0.256899 0.805578 O\n0.160015 0.743101 0.194422 O\n0.160015 0.756899 0.694422 O\n0.660015 0.243101 0.305578 O\n0.893595 0.169638 0.423292 O\n0.393595 0.830362 0.576708 O\n0.393595 0.669638 0.076708 O\n0.893595 0.330362 0.923292 O\n0.104330 0.347631 0.446433 O\n0.604330 0.652369 0.553567 O\n0.604330 0.847631 0.053567 O\n0.104330 0.152369 0.946433 O\n0.809583 0.362967 0.484710 O\n0.309583 0.637033 0.515290 O\n0.309583 0.862967 0.015290 O\n0.809583 0.137033 0.984710 O\n",
"nsites": 168,
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"elements": [
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"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.3789819202968892,
"density_atomic": 0.03760652642172134,
"volume": 4467.309692898519,
"volume_molar": 16.013552255444793,
"formula_full": "H16 Ru8 C64 S24 N8 Cl24 O24",
"formula_reduced": "H2RuC8S3N(ClO)3",
"formula_anonymous": "ABC2D3E3F3G8",
"energy": -950.1031155,
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"updated_at": "2021-11-28T01:34:35.006000Z",
"spacegroup": 33
},
{
"id": "mp-1217831",
"created_at": "2022-09-04T14:42:19.411913Z",
"structure_string": "Tb10 Si3 Sb3\n1.0\n4.380938 -7.588008 0.000000\n4.380938 7.588008 0.000000\n0.000000 0.000000 6.399106\nTb Si Sb\n10 3 3\ndirect\n0.757042 0.000000 0.000000 Tb\n0.000000 0.757042 0.000000 Tb\n0.242958 0.242958 0.000000 Tb\n0.243469 0.000000 0.500000 Tb\n0.000000 0.243469 0.500000 Tb\n0.756531 0.756531 0.500000 Tb\n0.333333 0.666667 0.259656 Tb\n0.666667 0.333333 0.259656 Tb\n0.666667 0.333333 0.740344 Tb\n0.333333 0.666667 0.740344 Tb\n0.608890 0.000000 0.500000 Si\n0.000000 0.608890 0.500000 Si\n0.391110 0.391110 0.500000 Si\n0.394436 0.000000 0.000000 Sb\n0.000000 0.394436 0.000000 Sb\n0.605564 0.605564 0.000000 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 7.957513887864753,
"density_atomic": 0.03760761530039834,
"volume": 425.44574741569767,
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"formula_full": "Tb10 Si3 Sb3",
"formula_reduced": "Tb10(SiSb)3",
"formula_anonymous": "A3B3C10",
"energy": -88.19893076999999,
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"updated_at": "2021-11-28T01:35:47.151000Z",
"spacegroup": 189
},
{
"id": "mp-675120",
"created_at": "2022-09-04T14:39:49.346510Z",
"structure_string": "Cu4 Si2 Te6\n1.0\n6.336089 3.648028 0.000000\n-6.336089 3.648028 0.000000\n0.000000 2.398593 6.902322\nCu Si Te\n4 2 6\ndirect\n0.166179 0.991342 0.003897 Cu\n0.843014 0.337724 0.000939 Cu\n0.991342 0.166179 0.503897 Cu\n0.337724 0.843014 0.500939 Cu\n0.514805 0.680761 0.987400 Si\n0.680761 0.514805 0.487400 Si\n0.544113 0.369958 0.874429 Te\n0.885311 0.048271 0.877096 Te\n0.048271 0.885311 0.377096 Te\n0.216702 0.707877 0.872675 Te\n0.369958 0.544113 0.374429 Te\n0.707877 0.216702 0.372675 Te\n",
"nsites": 12,
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"elements": [
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],
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"formula_full": "Cu4 Si2 Te6",
"formula_reduced": "Cu2SiTe3",
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"spacegroup": 9
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{
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"created_at": "2022-09-04T14:39:42.593662Z",
"structure_string": "Nd4 Au4\n1.0\n4.793236 0.000000 0.000000\n0.000000 5.858461 0.000000\n0.000000 0.000000 7.575318\nNd Au\n4 4\ndirect\n0.250000 0.350605 0.688533 Nd\n0.250000 0.149395 0.188533 Nd\n0.750000 0.649395 0.311467 Nd\n0.750000 0.850605 0.811467 Nd\n0.250000 0.845682 0.541954 Au\n0.250000 0.654318 0.041954 Au\n0.750000 0.154318 0.458046 Au\n0.750000 0.345682 0.958046 Au\n",
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{
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{
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{
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"structure_string": "Li4 Al4 Cl16\n1.0\n6.874934 0.000000 0.000000\n0.000000 7.055927 0.000000\n0.000000 0.601365 13.154656\nLi Al Cl\n4 4 16\ndirect\n0.020086 0.154346 0.631991 Li\n0.520086 0.845654 0.868009 Li\n0.979914 0.845654 0.368009 Li\n0.479914 0.154346 0.131991 Li\n0.674764 0.706818 0.101292 Al\n0.174764 0.293182 0.398708 Al\n0.325236 0.293182 0.898708 Al\n0.825236 0.706818 0.601292 Al\n0.806909 0.696001 0.953478 Cl\n0.306909 0.303999 0.546522 Cl\n0.193091 0.303999 0.046522 Cl\n0.693091 0.696001 0.453478 Cl\n0.382238 0.814530 0.072982 Cl\n0.882238 0.185470 0.427018 Cl\n0.617762 0.185470 0.927018 Cl\n0.117762 0.814530 0.572982 Cl\n0.811801 0.923360 0.189557 Cl\n0.311801 0.076640 0.310443 Cl\n0.188199 0.076640 0.810443 Cl\n0.688199 0.923360 0.689557 Cl\n0.677151 0.436747 0.183238 Cl\n0.177151 0.563253 0.316762 Cl\n0.322849 0.563253 0.816762 Cl\n0.822849 0.436747 0.683238 Cl\n",
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"volume": 638.1196345597184,
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{
"id": "mp-1185343",
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"updated_at": "2021-11-28T01:34:28.209000Z",
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}