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{
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"results": [
{
"id": "mp-28955",
"created_at": "2022-09-04T14:46:07.500066Z",
"structure_string": "Mg6 B2 N6\n1.0\n1.782274 -3.086989 0.000000\n1.782274 3.086989 0.000000\n0.000000 0.000000 16.160815\nMg B N\n6 2 6\ndirect\n0.333333 0.666667 0.377503 Mg\n0.666667 0.333333 0.877503 Mg\n0.666667 0.333333 0.622497 Mg\n0.333333 0.666667 0.122497 Mg\n0.000000 0.000000 0.750000 Mg\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.416631 N\n0.000000 0.000000 0.916631 N\n0.000000 0.000000 0.583369 N\n0.000000 0.000000 0.083369 N\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.348393174901982,
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"volume": 177.82909076228728,
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"formula_full": "Mg6 B2 N6",
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"spacegroup": 194
},
{
"id": "mp-631404",
"created_at": "2022-09-04T14:46:07.520938Z",
"structure_string": "Cr1 Ir1 Ru1\n1.0\n0.000000 2.921541 2.921541\n2.921541 0.000000 2.921541\n2.921541 2.921541 0.000000\nCr Ir Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ir\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 3,
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"elements": [
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"Ir",
"Ru"
],
"chemical_system": "Cr-Ir-Ru",
"density": 11.496310040718308,
"density_atomic": 0.06015272451191404,
"volume": 49.87305270612989,
"volume_molar": 10.011418117573772,
"formula_full": "Cr1 Ir1 Ru1",
"formula_reduced": "CrIrRu",
"formula_anonymous": "ABC",
"energy": -25.87060464,
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"energy_uncorrected": -25.87060464,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:21.441000Z",
"spacegroup": 216
},
{
"id": "mp-1233356",
"created_at": "2022-09-04T14:46:07.522079Z",
"structure_string": "Rb4 Mg1 Se4 O14\n1.0\n7.472322 4.309821 -0.444345\n7.108729 -3.637024 -0.387091\n-0.096854 0.026553 -8.177499\nRb Mg Se O\n4 1 4 14\ndirect\n0.180977 0.498948 0.370768 Rb\n0.440701 0.845226 0.143724 Rb\n0.679362 0.543985 0.577481 Rb\n0.660231 0.076052 0.824474 Rb\n0.066650 0.381186 0.854192 Mg\n0.706387 0.060077 0.359194 Se\n0.888038 0.310243 0.112174 Se\n0.219142 0.995608 0.652852 Se\n0.178360 0.645880 0.892712 Se\n0.604173 0.251493 0.488004 O\n0.807440 0.419146 0.920743 O\n0.296556 0.883248 0.475298 O\n0.271577 0.627751 0.072789 O\n0.563133 0.104672 0.209182 O\n0.796554 0.491260 0.250296 O\n0.391306 0.914257 0.781732 O\n0.289493 0.415744 0.801585 O\n0.776619 0.846347 0.462344 O\n0.115671 0.235941 0.076774 O\n0.105827 0.248941 0.634911 O\n0.966198 0.675853 0.918211 O\n0.907271 0.027029 0.274996 O\n0.054999 0.959445 0.737233 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Se",
"O"
],
"chemical_system": "Mg-O-Rb-Se",
"density": 3.1800881415382873,
"density_atomic": 0.048616754045150166,
"volume": 473.0879395740818,
"volume_molar": 12.386965930319546,
"formula_full": "Rb4 Mg1 Se4 O14",
"formula_reduced": "Rb4Mg(Se2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -126.25693305999998,
"energy_per_atom": -5.489431872173912,
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"updated_at": "2021-11-28T01:37:18.584000Z",
"spacegroup": 1
},
{
"id": "mp-760207",
"created_at": "2022-09-04T14:46:07.523345Z",
"structure_string": "Na4 Li8 Co4 C8 S2 O32\n1.0\n0.000000 6.938815 6.956556\n6.624022 0.000000 6.956556\n6.624022 6.938815 0.000000\nNa Li Co C S O\n4 8 4 8 2 32\ndirect\n0.472072 0.472072 0.027928 Na\n0.222072 0.222072 0.777928 Na\n0.027928 0.027928 0.472072 Na\n0.777928 0.777928 0.222072 Na\n0.943102 0.291736 0.152639 Li\n0.637477 0.097361 0.958264 Li\n0.152639 0.612523 0.943102 Li\n0.958264 0.306898 0.637477 Li\n0.291736 0.943102 0.612523 Li\n0.097361 0.637477 0.306898 Li\n0.612523 0.152639 0.291736 Li\n0.306898 0.958264 0.097361 Li\n0.625000 0.625000 0.125000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.851297 0.461596 0.839288 C\n0.402181 0.410712 0.788404 C\n0.461596 0.851297 0.847819 C\n0.839288 0.847819 0.851297 C\n0.410712 0.402181 0.398703 C\n0.788404 0.398703 0.402181 C\n0.847819 0.839288 0.461596 C\n0.398703 0.788404 0.410712 C\n0.000000 0.000000 0.000000 S\n0.250000 0.250000 0.250000 S\n0.063959 0.810023 0.060642 O\n0.717836 0.837887 0.997485 O\n0.810023 0.063959 0.065376 O\n0.060642 0.065376 0.063959 O\n0.446792 0.997485 0.837887 O\n0.065376 0.060642 0.810023 O\n0.831727 0.464682 0.982223 O\n0.528632 0.267777 0.785318 O\n0.729662 0.465440 0.818124 O\n0.263226 0.431876 0.784560 O\n0.465440 0.729662 0.986774 O\n0.997485 0.446792 0.717836 O\n0.431876 0.263226 0.520338 O\n0.412113 0.532164 0.803208 O\n0.982223 0.721368 0.831727 O\n0.785318 0.418273 0.528632 O\n0.464682 0.831727 0.721368 O\n0.267777 0.528632 0.418273 O\n0.837887 0.717836 0.446792 O\n0.818124 0.986774 0.729662 O\n0.252515 0.803208 0.532164 O\n0.784560 0.520338 0.263226 O\n0.986774 0.818124 0.465440 O\n0.520338 0.784560 0.431876 O\n0.721368 0.982223 0.464682 O\n0.418273 0.785318 0.267777 O\n0.184624 0.189358 0.439977 O\n0.803208 0.252515 0.412113 O\n0.189358 0.184624 0.186041 O\n0.439977 0.186041 0.184624 O\n0.532164 0.412113 0.252515 O\n0.186041 0.439977 0.189358 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Na",
"Li",
"Co",
"C",
"S",
"O"
],
"chemical_system": "C-Co-Li-Na-O-S",
"density": 2.7405739227590287,
"density_atomic": 0.09069777593280882,
"volume": 639.4864637360881,
"volume_molar": 6.639788790919583,
"formula_full": "Na4 Li8 Co4 C8 S2 O32",
"formula_reduced": "Na2Li4Co2C4SO16",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -404.50932899,
"energy_per_atom": -6.974298775689655,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:23.410000Z",
"spacegroup": 70
},
{
"id": "mp-1205266",
"created_at": "2022-09-04T14:46:07.531835Z",
"structure_string": "Ba4 H40 Ru4 Cl20 O22\n1.0\n0.000000 -8.960962 0.000000\n-10.663430 -4.480481 0.000000\n-0.973455 -4.480481 -13.276699\nBa H Ru Cl O\n4 40 4 20 22\ndirect\n0.668799 0.788296 0.830561 Ba\n0.287656 0.711704 0.669439 Ba\n0.331201 0.211704 0.169439 Ba\n0.712344 0.288296 0.330561 Ba\n0.248111 0.957470 0.901782 H\n0.107363 0.542530 0.598218 H\n0.751889 0.042530 0.098218 H\n0.892637 0.457470 0.401782 H\n0.296625 0.903324 0.003149 H\n0.203098 0.596676 0.496851 H\n0.703375 0.096676 0.996851 H\n0.796902 0.403324 0.503149 H\n0.638391 0.785506 0.595992 H\n0.019889 0.714494 0.904008 H\n0.361609 0.214494 0.404008 H\n0.980111 0.285506 0.095992 H\n0.496711 0.906153 0.645211 H\n0.048075 0.593847 0.854789 H\n0.503289 0.093847 0.354789 H\n0.951925 0.406153 0.145211 H\n0.728456 0.067236 0.791603 H\n0.587295 0.432764 0.708397 H\n0.271544 0.932764 0.208397 H\n0.412705 0.567236 0.291603 H\n0.557691 0.087500 0.877893 H\n0.523083 0.412500 0.622107 H\n0.442309 0.912500 0.122107 H\n0.476917 0.587500 0.377893 H\n0.321939 0.680220 0.910946 H\n0.913106 0.819780 0.589054 H\n0.678060 0.319780 0.089054 H\n0.086894 0.180220 0.410946 H\n0.476029 0.566623 0.861920 H\n0.904571 0.933377 0.638080 H\n0.523971 0.433377 0.138080 H\n0.095429 0.066623 0.361920 H\n0.681209 0.893446 0.036046 H\n0.610701 0.606554 0.463954 H\n0.318791 0.106554 0.963954 H\n0.389299 0.393446 0.536046 H\n0.696498 0.753948 0.075491 H\n0.525936 0.746052 0.424509 H\n0.303502 0.246052 0.924509 H\n0.474064 0.253948 0.575491 H\n0.908064 0.366778 0.839546 Ru\n0.114387 0.133222 0.660454 Ru\n0.091936 0.633222 0.160454 Ru\n0.885613 0.866778 0.339546 Ru\n0.942987 0.214036 0.978883 Cl\n0.135907 0.285964 0.521117 Cl\n0.057013 0.785964 0.021117 Cl\n0.864093 0.714036 0.478883 Cl\n0.858904 0.533414 0.710720 Cl\n0.103037 0.966586 0.789280 Cl\n0.141096 0.466586 0.289280 Cl\n0.896963 0.033414 0.210720 Cl\n0.770413 0.517945 0.959740 Cl\n0.248098 0.982055 0.540260 Cl\n0.229587 0.482055 0.040260 Cl\n0.751902 0.017945 0.459740 Cl\n0.637096 0.356823 0.861643 Cl\n0.855563 0.143177 0.638357 Cl\n0.362904 0.643177 0.138357 Cl\n0.144437 0.856823 0.361643 Cl\n0.165929 0.394627 0.826648 Cl\n0.387205 0.105373 0.673352 Cl\n0.834071 0.605373 0.173352 Cl\n0.612795 0.894627 0.326648 Cl\n0.011285 0.250000 0.750000 O\n0.988715 0.750000 0.250000 O\n0.336062 0.940717 0.935648 O\n0.212427 0.559283 0.564352 O\n0.663938 0.059283 0.064352 O\n0.787573 0.440717 0.435648 O\n0.545132 0.813623 0.657429 O\n0.016183 0.686377 0.842571 O\n0.454868 0.186377 0.342571 O\n0.983817 0.313623 0.157429 O\n0.666011 0.022901 0.846239 O\n0.535151 0.477099 0.653761 O\n0.333989 0.977099 0.153761 O\n0.464849 0.522901 0.346239 O\n0.415578 0.657449 0.849569 O\n0.922596 0.842551 0.650431 O\n0.584422 0.342551 0.150431 O\n0.077404 0.157449 0.349569 O\n0.637172 0.827330 0.035636 O\n0.500138 0.672670 0.464364 O\n0.362828 0.172670 0.964364 O\n0.499862 0.327330 0.535636 O\n",
"nsites": 90,
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"elements": [
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"H",
"Ru",
"Cl",
"O"
],
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"density": 2.689733156752694,
"density_atomic": 0.07094157759645128,
"volume": 1268.649543036129,
"volume_molar": 8.488873470303608,
"formula_full": "Ba4 H40 Ru4 Cl20 O22",
"formula_reduced": "Ba2H20Ru2Cl10O11",
"formula_anonymous": "A2B2C10D11E20",
"energy": -457.3128274,
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"updated_at": "2021-11-28T01:37:24.308000Z",
"spacegroup": 15
},
{
"id": "mp-2965",
"created_at": "2022-09-04T14:46:07.538048Z",
"structure_string": "Ce1 Mn2 Si2\n1.0\n-1.971158 1.971158 5.202351\n1.971158 -1.971158 5.202351\n1.971158 1.971158 -5.202351\nCe Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.621761 0.621761 0.000000 Si\n0.378239 0.378239 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Mn",
"Si"
],
"chemical_system": "Ce-Mn-Si",
"density": 6.287810059536879,
"density_atomic": 0.061839716315511405,
"volume": 80.8541872101997,
"volume_molar": 9.738305928304285,
"formula_full": "Ce1 Mn2 Si2",
"formula_reduced": "Ce(MnSi)2",
"formula_anonymous": "AB2C2",
"energy": -37.89313138999999,
"energy_per_atom": -7.578626277999999,
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"updated_at": "2021-11-28T01:37:28.514000Z",
"spacegroup": 139
},
{
"id": "mp-1199774",
"created_at": "2022-09-04T14:46:07.539337Z",
"structure_string": "In4 Mo30 Se38\n1.0\n19.791299 -4.896069 0.000000\n19.791299 4.896069 0.000000\n18.580085 0.000000 8.393297\nIn Mo Se\n4 30 38\ndirect\n0.386305 0.386305 0.386305 In\n0.886305 0.886305 0.886305 In\n0.613695 0.613695 0.613695 In\n0.113695 0.113695 0.113695 In\n0.312252 0.502340 0.626503 Mo\n0.626503 0.312252 0.502340 Mo\n0.502340 0.626503 0.312252 Mo\n0.126503 0.002340 0.812252 Mo\n0.812252 0.126503 0.002340 Mo\n0.002340 0.812252 0.126503 Mo\n0.687748 0.497660 0.373497 Mo\n0.373497 0.687748 0.497660 Mo\n0.497660 0.373497 0.687748 Mo\n0.873497 0.997660 0.187748 Mo\n0.187748 0.873497 0.997660 Mo\n0.997660 0.187748 0.873497 Mo\n0.138851 0.275874 0.452342 Mo\n0.452342 0.138851 0.275874 Mo\n0.275874 0.452342 0.138851 Mo\n0.952342 0.775874 0.638851 Mo\n0.638851 0.952342 0.775874 Mo\n0.775874 0.638851 0.952342 Mo\n0.861149 0.724126 0.547658 Mo\n0.547658 0.861149 0.724126 Mo\n0.724126 0.547658 0.861149 Mo\n0.047658 0.224126 0.361149 Mo\n0.361149 0.047658 0.224126 Mo\n0.224126 0.361149 0.047658 Mo\n0.090926 0.409074 0.250000 Mo\n0.250000 0.090926 0.409074 Mo\n0.409074 0.250000 0.090926 Mo\n0.750000 0.909074 0.590926 Mo\n0.590926 0.750000 0.909074 Mo\n0.909074 0.590926 0.750000 Mo\n0.443498 0.197431 0.810055 Se\n0.810055 0.443498 0.197431 Se\n0.197431 0.810055 0.443498 Se\n0.310055 0.697431 0.943498 Se\n0.943498 0.310055 0.697431 Se\n0.697431 0.943498 0.310055 Se\n0.556502 0.802569 0.189945 Se\n0.189945 0.556502 0.802569 Se\n0.802569 0.189945 0.556502 Se\n0.689945 0.302569 0.056502 Se\n0.056502 0.689945 0.302569 Se\n0.302569 0.056502 0.689945 Se\n0.961764 0.579160 0.315800 Se\n0.315800 0.961764 0.579160 Se\n0.579160 0.315800 0.961764 Se\n0.815800 0.079160 0.461764 Se\n0.461764 0.815800 0.079160 Se\n0.079160 0.461764 0.815800 Se\n0.038236 0.420840 0.684200 Se\n0.684200 0.038236 0.420840 Se\n0.420840 0.684200 0.038236 Se\n0.184200 0.920840 0.538236 Se\n0.538236 0.184200 0.920840 Se\n0.920840 0.538236 0.184200 Se\n0.558346 0.941654 0.250000 Se\n0.250000 0.558346 0.941654 Se\n0.941654 0.250000 0.558346 Se\n0.750000 0.441654 0.058346 Se\n0.058346 0.750000 0.441654 Se\n0.441654 0.058346 0.750000 Se\n0.445595 0.445595 0.445595 Se\n0.945595 0.945595 0.945595 Se\n0.554405 0.554405 0.554405 Se\n0.054405 0.054405 0.054405 Se\n0.323704 0.323704 0.323704 Se\n0.823704 0.823704 0.823704 Se\n0.676296 0.676296 0.676296 Se\n0.176296 0.176296 0.176296 Se\n",
"nsites": 72,
"nelements": 3,
"elements": [
"In",
"Mo",
"Se"
],
"chemical_system": "In-Mo-Se",
"density": 6.470139237994234,
"density_atomic": 0.044263737330063745,
"volume": 1626.6136648858592,
"volume_molar": 13.605133961225157,
"formula_full": "In4 Mo30 Se38",
"formula_reduced": "In2Mo15Se19",
"formula_anonymous": "A2B15C19",
"energy": -522.56475925,
"energy_per_atom": -7.2578438784722215,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:24.455000Z",
"spacegroup": 167
},
{
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