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{
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"results": [
{
"id": "mp-29151",
"created_at": "2022-09-04T14:45:55.167050Z",
"structure_string": "Li5 N1 Cl2\n1.0\n9.688660 -1.827166 0.000000\n9.688660 1.827166 0.000000\n9.344079 0.000000 3.145929\nLi N Cl\n5 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.932977 0.932977 0.932977 Li\n0.067023 0.067023 0.067023 Li\n0.674539 0.674539 0.674539 Li\n0.325461 0.325461 0.325461 Li\n0.000000 0.000000 0.000000 N\n0.218163 0.218163 0.218163 Cl\n0.781837 0.781837 0.781837 Cl\n",
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"volume": 111.383441749328,
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"formula_full": "Li5 N1 Cl2",
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{
"id": "mp-1175838",
"created_at": "2022-09-04T14:45:55.186106Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.058854 0.000000 0.000000\n-1.730014 7.538921 0.000000\n-1.563451 -1.473049 7.501758\nLi Mn Co O\n9 2 5 16\ndirect\n0.483433 0.741374 0.741741 Li\n0.005698 0.376318 0.133140 Li\n0.501808 0.002489 0.502113 Li\n0.003157 0.869099 0.620665 Li\n0.502823 0.498726 0.995934 Li\n0.996219 0.136727 0.384378 Li\n0.991959 0.617425 0.860951 Li\n0.510273 0.256543 0.257877 Li\n0.999089 0.498024 0.501504 Li\n0.000247 0.997944 0.001070 Mn\n0.500508 0.626517 0.380136 Mn\n0.998246 0.254338 0.745081 Co\n0.501949 0.873182 0.124860 Co\n0.495584 0.131816 0.871151 Co\n0.999229 0.741907 0.257524 Co\n0.501546 0.376707 0.615799 Co\n0.764026 0.765588 0.002686 O\n0.270508 0.393471 0.377289 O\n0.769065 0.018564 0.774607 O\n0.243503 0.883257 0.885742 O\n0.749561 0.520051 0.251421 O\n0.241635 0.135163 0.639481 O\n0.278438 0.635406 0.142362 O\n0.729834 0.249694 0.508939 O\n0.265092 0.749828 0.486114 O\n0.753454 0.364209 0.863980 O\n0.226609 0.985996 0.229862 O\n0.739193 0.863042 0.368610 O\n0.247973 0.477169 0.748465 O\n0.755466 0.107312 0.118870 O\n0.724373 0.624703 0.606533 O\n0.249503 0.227410 0.001115 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.196274467778519,
"density_atomic": 0.11184732200802074,
"volume": 286.10430205655916,
"volume_molar": 5.3842511844567404,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.58485539,
"energy_per_atom": -6.5182767309375,
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"energy_uncorrected": -186.06685539,
"band_gap": 0.4518,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.922000Z",
"spacegroup": 1
},
{
"id": "mp-1225523",
"created_at": "2022-09-04T14:45:55.236079Z",
"structure_string": "Er3 Th1\n1.0\n1.766084 -3.058948 0.000000\n1.766084 3.058948 0.000000\n0.000000 0.000000 11.540731\nEr Th\n3 1\ndirect\n0.333333 0.666667 0.000000 Er\n0.000000 0.000000 0.752977 Er\n0.000000 0.000000 0.247023 Er\n0.333333 0.666667 0.500000 Th\n",
"nsites": 4,
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"elements": [
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"Th"
],
"chemical_system": "Er-Th",
"density": 9.772123650693912,
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"volume": 124.69434673013946,
"volume_molar": 18.77317269962864,
"formula_full": "Er3 Th1",
"formula_reduced": "Er3Th",
"formula_anonymous": "AB3",
"energy": -20.96547628,
"energy_per_atom": -5.24136907,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:07.862000Z",
"spacegroup": 187
},
{
"id": "mp-1026564",
"created_at": "2022-09-04T14:45:55.133443Z",
"structure_string": "Cs1 Mg14 Ga1\n1.0\n6.525650 0.000000 -0.000000\n-3.262825 5.651378 0.000000\n0.000000 0.000000 10.812219\nCs Mg Ga\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Cs\n0.172264 0.836131 0.125000 Mg\n0.160936 0.830467 0.625000 Mg\n0.663869 0.327736 0.125000 Mg\n0.669533 0.339064 0.625000 Mg\n0.663869 0.836131 0.125000 Mg\n0.669533 0.830467 0.625000 Mg\n0.337539 0.162461 0.395333 Mg\n0.337539 0.162461 0.854667 Mg\n0.337539 0.675079 0.395333 Mg\n0.337539 0.675079 0.854667 Mg\n0.824921 0.162461 0.395333 Mg\n0.824921 0.162461 0.854667 Mg\n0.833333 0.666667 0.369783 Mg\n0.833333 0.666667 0.880217 Mg\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
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"elements": [
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"Mg",
"Ga"
],
"chemical_system": "Cs-Ga-Mg",
"density": 2.2608655351574964,
"density_atomic": 0.040126105938837184,
"volume": 398.74290379405966,
"volume_molar": 15.008036835618535,
"formula_full": "Cs1 Mg14 Ga1",
"formula_reduced": "CsMg14Ga",
"formula_anonymous": "ABC14",
"energy": -23.71934171,
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"updated_at": "2021-11-28T01:37:15.792000Z",
"spacegroup": 187
},
{
"id": "mp-1103009",
"created_at": "2022-09-04T14:45:55.155087Z",
"structure_string": "Hg4 N4 Cl4\n1.0\n4.111539 0.000000 0.000000\n0.000000 7.859045 0.000000\n0.000000 0.000000 11.389771\nHg N Cl\n4 4 4\ndirect\n0.000000 0.250000 0.250000 Hg\n0.000000 0.250000 0.750000 Hg\n0.000000 0.750000 0.250000 Hg\n0.000000 0.750000 0.750000 Hg\n0.028668 0.000000 0.049163 N\n0.028668 0.000000 0.950837 N\n0.971332 0.500000 0.450837 N\n0.971332 0.500000 0.549163 N\n0.512710 0.000000 0.704390 Cl\n0.512710 0.000000 0.295610 Cl\n0.487290 0.500000 0.795610 Cl\n0.487290 0.500000 0.204390 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"N",
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],
"chemical_system": "Cl-Hg-N",
"density": 4.512801641246324,
"density_atomic": 0.032605590066618055,
"volume": 368.03505090636975,
"volume_molar": 18.469657343099367,
"formula_full": "Hg4 N4 Cl4",
"formula_reduced": "HgNCl",
"formula_anonymous": "ABC",
"energy": -46.78746293,
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"updated_at": "2021-11-28T01:37:10.282000Z",
"spacegroup": 59
},
{
"id": "mp-1182197",
"created_at": "2022-09-04T14:45:55.237054Z",
"structure_string": "Nd4 Mn4 O12\n1.0\n14.392943 0.000000 0.000000\n0.000000 14.078227 0.000000\n0.000000 0.736223 19.895749\nNd Mn O\n4 4 12\ndirect\n0.517957 0.444517 0.746592 Nd\n0.482043 0.555483 0.253408 Nd\n0.017957 0.055483 0.253408 Nd\n0.982043 0.944517 0.746592 Nd\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.038933 0.173863 0.210243 O\n0.725110 0.299288 0.044134 O\n0.461067 0.673863 0.210243 O\n0.356848 0.254213 0.517090 O\n0.961067 0.826137 0.789757 O\n0.143152 0.754213 0.517090 O\n0.774890 0.799288 0.044134 O\n0.274890 0.700712 0.955866 O\n0.643152 0.745787 0.482910 O\n0.538933 0.326137 0.789757 O\n0.225110 0.200712 0.955866 O\n0.856848 0.245787 0.482910 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Mn-Nd-O",
"density": 0.40725035426490375,
"density_atomic": 0.004961033198513596,
"volume": 4031.418295284199,
"volume_molar": 121.38884218320344,
"formula_full": "Nd4 Mn4 O12",
"formula_reduced": "NdMnO3",
"formula_anonymous": "ABC3",
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"energy_above_hull": null,
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"energy_uncorrected": -80.02866873,
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"updated_at": "2021-11-28T01:37:13.663000Z",
"spacegroup": 14
},
{
"id": "mp-34489",
"created_at": "2022-09-04T14:45:55.237959Z",
"structure_string": "Li2 In2 Se4\n1.0\n-2.833063 2.833063 5.614757\n2.833063 -2.833063 5.614757\n2.833063 2.833063 -5.614757\nLi In Se\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.010770 0.510770 0.500000 Se\n0.739230 0.739230 0.000000 Se\n0.489230 0.989230 0.500000 Se\n0.260770 0.260770 0.000000 Se\n",
"nsites": 8,
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"elements": [
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"In",
"Se"
],
"chemical_system": "In-Li-Se",
"density": 5.152707978837869,
"density_atomic": 0.04437992520634037,
"volume": 180.2616827947487,
"volume_molar": 13.569515342805587,
"formula_full": "Li2 In2 Se4",
"formula_reduced": "LiInSe2",
"formula_anonymous": "ABC2",
"energy": -31.23734497,
"energy_per_atom": -3.90466812125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:16.964000Z",
"spacegroup": 141
},
{
"id": "mp-1220374",
"created_at": "2022-09-04T14:45:55.261694Z",
"structure_string": "Nb2 V2 Cr2\n1.0\n-2.475605 2.523433 3.524467\n2.475605 -2.523433 3.524467\n2.475605 2.523433 -3.524467\nNb V Cr\n2 2 2\ndirect\n0.126180 0.876180 0.250000 Nb\n0.873820 0.123820 0.750000 Nb\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n",
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"Cr"
],
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"density_atomic": 0.06812784961498775,
"volume": 88.0697106089201,
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"formula_full": "Nb2 V2 Cr2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:09.548000Z",
"spacegroup": 74
},
{
"id": "mp-1345324",
"created_at": "2022-09-04T14:45:55.271016Z",
"structure_string": "Li5 Mn3 V2 O10\n1.0\n5.212381 0.000000 0.000000\n-1.064212 5.152580 0.000000\n-1.480201 -2.774469 7.236739\nLi Mn V O\n5 3 2 10\ndirect\n0.202588 0.502859 0.400077 Li\n0.386149 0.508560 0.782098 Li\n0.500000 0.000000 0.500000 Li\n0.613851 0.491440 0.217902 Li\n0.797412 0.497141 0.599923 Li\n0.000000 0.500000 0.000000 Mn\n0.693498 0.991839 0.896515 Mn\n0.306502 0.008161 0.103485 Mn\n0.102473 0.016076 0.687347 V\n0.897527 0.983924 0.312653 V\n0.052013 0.236918 0.834813 O\n0.322915 0.750716 0.937925 O\n0.136560 0.785555 0.541462 O\n0.211058 0.252885 0.239027 O\n0.421031 0.228621 0.653590 O\n0.578969 0.771379 0.346410 O\n0.788942 0.747115 0.760973 O\n0.863440 0.214445 0.458538 O\n0.677085 0.249284 0.062075 O\n0.947987 0.763082 0.165187 O\n",
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"elements": [
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"volume": 194.358619711062,
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"formula_full": "Li5 Mn3 V2 O10",
"formula_reduced": "Li5Mn3V2O10",
"formula_anonymous": "A2B3C5D10",
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"spacegroup": 2
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{
"id": "mp-1029605",
"created_at": "2022-09-04T14:45:55.274287Z",
"structure_string": "Na8 Mn4 N8\n1.0\n6.066950 0.000000 0.000000\n0.000000 4.896337 0.000000\n0.000000 0.000000 10.605658\nNa Mn N\n8 4 8\ndirect\n0.576218 0.250000 0.818677 Na\n0.076218 0.250000 0.681323 Na\n0.423782 0.750000 0.181323 Na\n0.923782 0.750000 0.318677 Na\n0.180387 0.250000 0.036210 Na\n0.680387 0.250000 0.463790 Na\n0.819613 0.750000 0.963790 Na\n0.319613 0.750000 0.536210 Na\n0.727127 0.250000 0.169710 Mn\n0.227127 0.250000 0.330290 Mn\n0.272873 0.750000 0.830290 Mn\n0.772873 0.750000 0.669710 Mn\n0.457696 0.250000 0.231295 N\n0.957696 0.250000 0.268705 N\n0.542304 0.750000 0.768705 N\n0.042304 0.750000 0.731295 N\n0.764932 0.250000 0.018409 N\n0.264932 0.250000 0.481590 N\n0.235068 0.750000 0.981591 N\n0.735068 0.750000 0.518409 N\n",
"nsites": 20,
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"density": 2.71823530616835,
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"volume": 315.0498922749003,
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"formula_full": "Na8 Mn4 N8",
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"formula_anonymous": "AB2C2",
"energy": -121.16442479,
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"spacegroup": 62
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{
"id": "mp-975015",
"created_at": "2022-09-04T14:45:55.293943Z",
"structure_string": "Rb3 Ga1\n1.0\n-3.134327 3.134327 5.635995\n3.134327 -3.134327 5.635995\n3.134327 3.134327 -5.635995\nRb Ga\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ga\n",
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"formula_full": "Rb3 Ga1",
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{
"id": "mp-1213349",
"created_at": "2022-09-04T14:45:52.823926Z",
"structure_string": "Cs4 Gd8 Cl28\n1.0\n7.125510 0.000000 0.000000\n0.000000 12.885449 0.000000\n0.000000 0.000000 13.805840\nCs Gd Cl\n4 8 28\ndirect\n0.250000 0.804010 0.042061 Cs\n0.750000 0.195990 0.957939 Cs\n0.750000 0.304010 0.457939 Cs\n0.250000 0.695990 0.542061 Cs\n0.250000 0.459694 0.237094 Gd\n0.750000 0.540306 0.762906 Gd\n0.750000 0.959694 0.262906 Gd\n0.250000 0.040306 0.737094 Gd\n0.250000 0.156249 0.250305 Gd\n0.750000 0.843751 0.749695 Gd\n0.750000 0.656249 0.249695 Gd\n0.250000 0.343751 0.750305 Gd\n0.013590 0.306257 0.176736 Cl\n0.986410 0.693743 0.823264 Cl\n0.986410 0.806257 0.323264 Cl\n0.513590 0.693743 0.823264 Cl\n0.013590 0.193743 0.676736 Cl\n0.486410 0.306257 0.176736 Cl\n0.486410 0.193743 0.676736 Cl\n0.513590 0.806257 0.323264 Cl\n0.009048 0.575745 0.124385 Cl\n0.990952 0.424255 0.875615 Cl\n0.990952 0.075745 0.375615 Cl\n0.509048 0.424255 0.875615 Cl\n0.009048 0.924255 0.624385 Cl\n0.490952 0.575745 0.124385 Cl\n0.490952 0.924255 0.624385 Cl\n0.509048 0.075745 0.375615 Cl\n0.009332 0.040172 0.135949 Cl\n0.990668 0.959828 0.864051 Cl\n0.990668 0.540172 0.364051 Cl\n0.509332 0.959828 0.864051 Cl\n0.009332 0.459828 0.635949 Cl\n0.490668 0.040172 0.135949 Cl\n0.490668 0.459828 0.635949 Cl\n0.509332 0.540172 0.364051 Cl\n0.250000 0.311056 0.387732 Cl\n0.750000 0.688944 0.612268 Cl\n0.750000 0.811056 0.112268 Cl\n0.250000 0.188944 0.887732 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"Gd",
"Cl"
],
"chemical_system": "Cl-Cs-Gd",
"density": 3.6448160392793927,
"density_atomic": 0.03155597803875497,
"volume": 1267.5886626259735,
"volume_molar": 19.083993380284408,
"formula_full": "Cs4 Gd8 Cl28",
"formula_reduced": "CsGd2Cl7",
"formula_anonymous": "AB2C7",
"energy": -276.13577091,
"energy_per_atom": -6.903394272750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.94377091,
"band_gap": 2.6213,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 56.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.410000Z",
"spacegroup": 62
}
]
}