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{
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"results": [
{
"id": "mp-1333616",
"created_at": "2022-09-04T14:41:28.180696Z",
"structure_string": "Fe13 Si2 Sb2 O28\n1.0\n5.623672 0.000000 0.000000\n1.754252 8.635539 0.000000\n2.788774 0.006847 11.148513\nFe Si Sb O\n13 2 2 28\ndirect\n0.965436 0.635675 0.679448 Fe\n0.647887 0.355008 0.146484 Fe\n0.360811 0.361359 0.682424 Fe\n0.034564 0.364325 0.320552 Fe\n0.352113 0.644992 0.853516 Fe\n0.284090 0.995181 0.436912 Fe\n0.206106 0.643730 0.152752 Fe\n0.000000 0.000000 0.000000 Fe\n0.422042 0.001065 0.149614 Fe\n0.793894 0.356270 0.847248 Fe\n0.639189 0.638641 0.317576 Fe\n0.577958 0.998935 0.850386 Fe\n0.715910 0.004819 0.563087 Fe\n0.233160 0.313701 0.001304 Si\n0.766840 0.686299 0.998696 Si\n0.854939 0.001310 0.289050 Sb\n0.145061 0.998690 0.710950 Sb\n0.701714 0.406735 0.290926 O\n0.213646 0.350782 0.417972 O\n0.930322 0.356448 0.007789 O\n0.303608 0.123087 0.999309 O\n0.786354 0.649218 0.582028 O\n0.298286 0.593265 0.709074 O\n0.008312 0.099705 0.577293 O\n0.991688 0.900295 0.422707 O\n0.696392 0.876913 0.000691 O\n0.114736 0.886278 0.154744 O\n0.307239 0.378180 0.119662 O\n0.987908 0.585851 0.298233 O\n0.420147 0.896218 0.577689 O\n0.721325 0.124807 0.156067 O\n0.595693 0.614637 0.120122 O\n0.069678 0.643552 0.992211 O\n0.278675 0.875193 0.843933 O\n0.885264 0.113722 0.845256 O\n0.579853 0.103782 0.422311 O\n0.118834 0.135205 0.288665 O\n0.881166 0.864795 0.711335 O\n0.404307 0.385363 0.879878 O\n0.411964 0.130229 0.713003 O\n0.628767 0.346885 0.579403 O\n0.692761 0.621820 0.880338 O\n0.588036 0.869771 0.286997 O\n0.012092 0.414149 0.701767 O\n0.371233 0.653115 0.420597 O\n",
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"O"
],
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"density": 4.5198058520775115,
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"volume": 541.4101296695558,
"volume_molar": 7.245440021688705,
"formula_full": "Fe13 Si2 Sb2 O28",
"formula_reduced": "Fe13Si2(SbO14)2",
"formula_anonymous": "A2B2C13D28",
"energy": -319.49013591000005,
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"updated_at": "2021-11-28T01:35:25.162000Z",
"spacegroup": 2
},
{
"id": "mp-763324",
"created_at": "2022-09-04T14:41:25.906888Z",
"structure_string": "Li2 Mn2 P4 H3 O16\n1.0\n4.880230 0.000000 0.000000\n1.904592 7.276729 0.000000\n0.339396 0.081507 8.101279\nLi Mn P H O\n2 2 4 3 16\ndirect\n0.396315 0.149283 0.876671 Li\n0.591152 0.848377 0.121069 Li\n0.497636 0.999043 0.500079 Mn\n0.000218 0.501807 0.997669 Mn\n0.108945 0.747492 0.330916 P\n0.376952 0.760866 0.842493 P\n0.620442 0.246046 0.158971 P\n0.887069 0.251123 0.668813 P\n0.463236 0.526715 0.398051 H\n0.538204 0.480307 0.616052 H\n0.960194 0.018783 0.012369 H\n0.999075 0.304399 0.834043 O\n0.136387 0.157137 0.556245 O\n0.178453 0.629138 0.831249 O\n0.257943 0.562202 0.422087 O\n0.366546 0.338256 0.051279 O\n0.250540 0.937590 0.941169 O\n0.323693 0.862768 0.302103 O\n0.540470 0.191876 0.331835 O\n0.458259 0.804072 0.664941 O\n0.673395 0.135353 0.698777 O\n0.750844 0.061555 0.058922 O\n0.636317 0.660484 0.947040 O\n0.736315 0.435821 0.576494 O\n0.828157 0.368677 0.166918 O\n0.860345 0.843161 0.443622 O\n0.992912 0.696085 0.166396 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.924434795816581,
"density_atomic": 0.09384987175910713,
"volume": 287.69352044831044,
"volume_molar": 6.416781021776533,
"formula_full": "Li2 Mn2 P4 H3 O16",
"formula_reduced": "Li2Mn2P4H3O16",
"formula_anonymous": "A2B2C3D4E16",
"energy": -194.20961251,
"energy_per_atom": -7.192948611481482,
"energy_above_hull": null,
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"energy_uncorrected": -179.88161251,
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"updated_at": "2021-11-28T01:35:22.173000Z",
"spacegroup": 1
},
{
"id": "mp-572790",
"created_at": "2022-09-04T14:41:28.899690Z",
"structure_string": "Cs8 Mn4 P16 O48\n1.0\n13.468311 0.000000 0.000000\n0.000000 8.121997 0.000000\n0.000000 5.691124 11.460931\nCs Mn P O\n8 4 16 48\ndirect\n0.120223 0.441652 0.636234 Cs\n0.124791 0.069093 0.343600 Cs\n0.624791 0.930907 0.156400 Cs\n0.620223 0.558348 0.863766 Cs\n0.875209 0.930907 0.656400 Cs\n0.379777 0.441652 0.136234 Cs\n0.879777 0.558348 0.363766 Cs\n0.375209 0.069093 0.843600 Cs\n0.355736 0.253254 0.487340 Mn\n0.644264 0.746746 0.512660 Mn\n0.855736 0.746746 0.012660 Mn\n0.144264 0.253254 0.987340 Mn\n0.674610 0.074172 0.829993 P\n0.174610 0.925828 0.670007 P\n0.425083 0.945273 0.379445 P\n0.407541 0.582444 0.587379 P\n0.812657 0.394432 0.701551 P\n0.092459 0.582444 0.087379 P\n0.074917 0.945273 0.879445 P\n0.907541 0.417556 0.912621 P\n0.312657 0.605568 0.798449 P\n0.592459 0.417556 0.412621 P\n0.925083 0.054727 0.120555 P\n0.325390 0.925828 0.170007 P\n0.574917 0.054727 0.620555 P\n0.687343 0.394432 0.201551 P\n0.187343 0.605568 0.298449 P\n0.825390 0.074172 0.329993 P\n0.358462 0.086456 0.389496 O\n0.339421 0.648982 0.665210 O\n0.619647 0.257135 0.540209 O\n0.909949 0.040935 0.249873 O\n0.598550 0.387781 0.133928 O\n0.246400 0.438258 0.848148 O\n0.228493 0.105452 0.602776 O\n0.641538 0.913544 0.610504 O\n0.160579 0.648982 0.165210 O\n0.771507 0.894548 0.397224 O\n0.590051 0.040935 0.749873 O\n0.253600 0.438258 0.348148 O\n0.377287 0.836441 0.105574 O\n0.035200 0.051608 0.104752 O\n0.877287 0.163559 0.394426 O\n0.751326 0.210237 0.228911 O\n0.464800 0.051608 0.604752 O\n0.098550 0.612219 0.366072 O\n0.660579 0.351018 0.334790 O\n0.380353 0.742865 0.459791 O\n0.141538 0.086456 0.889496 O\n0.090051 0.959065 0.750127 O\n0.746400 0.561742 0.651852 O\n0.251326 0.789763 0.271089 O\n0.515303 0.586092 0.615747 O\n0.622713 0.163559 0.894426 O\n0.964800 0.948392 0.895248 O\n0.839421 0.351018 0.834790 O\n0.862703 0.591620 0.906476 O\n0.728493 0.894548 0.897224 O\n0.362703 0.408380 0.593524 O\n0.401450 0.612219 0.866072 O\n0.409949 0.959065 0.250127 O\n0.858462 0.913544 0.110504 O\n0.484697 0.413908 0.384253 O\n0.271507 0.105452 0.102776 O\n0.015303 0.413908 0.884253 O\n0.137297 0.408380 0.093524 O\n0.901450 0.387781 0.633928 O\n0.748674 0.210237 0.728911 O\n0.984697 0.586092 0.115747 O\n0.248674 0.789763 0.771089 O\n0.880353 0.257135 0.040209 O\n0.637297 0.591620 0.406476 O\n0.122713 0.836441 0.605574 O\n0.535200 0.948392 0.395248 O\n0.753600 0.561742 0.151852 O\n0.119647 0.742865 0.959791 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Cs",
"Mn",
"P",
"O"
],
"chemical_system": "Cs-Mn-O-P",
"density": 3.372911659175905,
"density_atomic": 0.06062025144362752,
"volume": 1253.7064461151988,
"volume_molar": 9.934206171348793,
"formula_full": "Cs8 Mn4 P16 O48",
"formula_reduced": "Cs2Mn(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -569.39990043,
"energy_per_atom": -7.492103953026316,
"energy_above_hull": null,
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"energy_uncorrected": -529.75190043,
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"updated_at": "2021-11-28T01:35:26.085000Z",
"spacegroup": 14
},
{
"id": "mp-1218204",
"created_at": "2022-09-04T14:41:28.197192Z",
"structure_string": "Sr2 La2 Zn2 Ru2 O12\n1.0\n5.695293 0.000000 0.000000\n0.000000 5.642754 0.000000\n0.000000 5.619535 7.958316\nSr La Zn Ru O\n2 2 2 2 12\ndirect\n0.217158 0.243982 0.250645 Sr\n0.782842 0.243982 0.750645 Sr\n0.291635 0.758200 0.751628 La\n0.708365 0.758200 0.251628 La\n0.755844 0.499658 0.001322 Zn\n0.244156 0.499658 0.501322 Zn\n0.751021 0.000258 0.499839 Ru\n0.248979 0.000258 0.999839 Ru\n0.763601 0.329398 0.258188 O\n0.236399 0.329398 0.758188 O\n0.727148 0.689584 0.741844 O\n0.272852 0.689584 0.241844 O\n0.951498 0.762033 0.455974 O\n0.048502 0.762033 0.955974 O\n0.537685 0.233669 0.538131 O\n0.462315 0.233669 0.038131 O\n0.035079 0.153515 0.543841 O\n0.964921 0.153515 0.043841 O\n0.478320 0.829702 0.458588 O\n0.521680 0.829702 0.958588 O\n",
"nsites": 20,
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"elements": [
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"La",
"Zn",
"Ru",
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],
"chemical_system": "La-O-Ru-Sr-Zn",
"density": 6.349804529264316,
"density_atomic": 0.07819907700149895,
"volume": 255.75749442179008,
"volume_molar": 7.701038159164674,
"formula_full": "Sr2 La2 Zn2 Ru2 O12",
"formula_reduced": "SrLaZnRuO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:20.080000Z",
"spacegroup": 7
},
{
"id": "mp-1227304",
"created_at": "2022-09-04T14:41:28.198630Z",
"structure_string": "Ba1 Tb1 Fe2 O5\n1.0\n3.978997 0.000000 0.000000\n0.000000 3.978997 0.000000\n0.000000 0.000000 7.607768\nBa Tb Fe O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.267690 Fe\n0.500000 0.500000 0.732310 Fe\n0.500000 0.000000 0.314882 O\n0.500000 0.000000 0.685118 O\n0.000000 0.500000 0.314882 O\n0.000000 0.500000 0.685118 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ba1 Tb1 Fe2 O5",
"formula_reduced": "BaTbFe2O5",
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"energy": -71.23019379,
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"updated_at": "2021-11-28T01:35:17.098000Z",
"spacegroup": 123
},
{
"id": "mp-1026457",
"created_at": "2022-09-04T14:41:25.918695Z",
"structure_string": "Mg14 Bi1 Mo1\n1.0\n6.300676 0.000000 0.000000\n-3.150338 5.456545 -0.000000\n0.000000 0.000000 10.323725\nMg Bi Mo\n14 1 1\ndirect\n0.164638 0.832319 0.125000 Mg\n0.166873 0.833436 0.625000 Mg\n0.667681 0.335362 0.125000 Mg\n0.666564 0.333127 0.625000 Mg\n0.667681 0.832319 0.125000 Mg\n0.666564 0.833436 0.625000 Mg\n0.328921 0.171079 0.358893 Mg\n0.328921 0.171079 0.891107 Mg\n0.328921 0.657843 0.358893 Mg\n0.328921 0.657843 0.891107 Mg\n0.842157 0.171079 0.358893 Mg\n0.842157 0.171079 0.891107 Mg\n0.833333 0.666667 0.373274 Mg\n0.833333 0.666667 0.876726 Mg\n0.166667 0.333333 0.625000 Bi\n0.166667 0.333333 0.125000 Mo\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.0185312627580387,
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"formula_full": "Mg14 Bi1 Mo1",
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"energy": -35.93498101,
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"spacegroup": 187
},
{
"id": "mp-1223635",
"created_at": "2022-09-04T14:41:25.923496Z",
"structure_string": "K1 Mn8 O16\n1.0\n5.901834 0.000000 0.000000\n-1.478649 -7.048598 0.000000\n-1.465014 0.008470 -7.062330\nK Mn O\n1 8 16\ndirect\n0.000000 0.000000 0.000000 K\n0.575747 0.816884 0.482527 Mn\n0.076669 0.817114 0.486698 Mn\n0.923331 0.182886 0.513302 Mn\n0.424253 0.183116 0.517473 Mn\n0.166775 0.486305 0.182832 Mn\n0.666038 0.482680 0.182347 Mn\n0.333962 0.517320 0.817653 Mn\n0.833225 0.513695 0.817168 Mn\n0.673660 0.047260 0.640174 O\n0.169110 0.048695 0.642081 O\n0.830890 0.951305 0.357919 O\n0.326340 0.952740 0.359826 O\n0.651040 0.640845 0.952731 O\n0.146916 0.642152 0.951400 O\n0.853084 0.357848 0.048600 O\n0.348960 0.359155 0.047269 O\n0.977933 0.624806 0.290038 O\n0.478833 0.620902 0.292622 O\n0.521167 0.379098 0.707378 O\n0.022067 0.375194 0.709962 O\n0.666952 0.293207 0.379148 O\n0.166732 0.291206 0.376340 O\n0.833268 0.708794 0.623660 O\n0.333048 0.706793 0.620852 O\n",
"nsites": 25,
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"elements": [
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],
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"density": 4.152007977970463,
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"volume": 293.7904938177639,
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"formula_full": "K1 Mn8 O16",
"formula_reduced": "KMn8O16",
"formula_anonymous": "AB8C16",
"energy": -201.0860905,
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"spacegroup": 2
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{
"id": "mp-20687",
"created_at": "2022-09-04T14:41:25.932281Z",
"structure_string": "Sr4 Lu2 Ru2 O12\n1.0\n5.791731 0.000000 0.000000\n0.000000 5.778343 0.000000\n0.000000 5.743370 8.167179\nSr Lu Ru O\n4 2 2 12\ndirect\n0.027330 0.243134 0.751050 Sr\n0.527330 0.756866 0.748950 Sr\n0.472670 0.243134 0.251050 Sr\n0.972670 0.756866 0.248950 Sr\n0.500000 0.500000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.013065 0.303675 0.262313 O\n0.513065 0.696325 0.237687 O\n0.986935 0.696325 0.737687 O\n0.486935 0.303675 0.762313 O\n0.729978 0.829076 0.465037 O\n0.229978 0.170924 0.034963 O\n0.270022 0.170924 0.534963 O\n0.770022 0.829076 0.965037 O\n0.291947 0.766474 0.965506 O\n0.791947 0.233526 0.534494 O\n0.708053 0.233526 0.034494 O\n0.208053 0.766474 0.465506 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 6.649663342780214,
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"volume": 273.3277803597959,
"volume_molar": 8.230091834725272,
"formula_full": "Sr4 Lu2 Ru2 O12",
"formula_reduced": "Sr2LuRuO6",
"formula_anonymous": "ABC2D6",
"energy": -151.79764339,
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"updated_at": "2021-11-28T01:35:26.531000Z",
"spacegroup": 14
},
{
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{
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{
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{
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"structure_string": "Gd8 Si6 S24\n1.0\n6.076405 -9.499931 0.000000\n6.076405 9.499931 0.000000\n-8.775911 0.000000 7.082002\nGd Si S\n8 6 24\ndirect\n0.501430 0.501430 0.501430 Gd\n0.001430 0.001430 0.001430 Gd\n0.528845 0.069491 0.293394 Gd\n0.069491 0.293394 0.528845 Gd\n0.293394 0.528845 0.069491 Gd\n0.793394 0.569491 0.028845 Gd\n0.569491 0.028845 0.793394 Gd\n0.028845 0.793394 0.569491 Gd\n0.532428 0.359243 0.146280 Si\n0.359243 0.146280 0.532428 Si\n0.146280 0.532428 0.359243 Si\n0.646280 0.859243 0.032428 Si\n0.859243 0.032428 0.646280 Si\n0.032428 0.646280 0.859243 Si\n0.717091 0.111004 0.186602 S\n0.111004 0.186602 0.717091 S\n0.186602 0.717091 0.111004 S\n0.686602 0.611004 0.217091 S\n0.611004 0.217091 0.686602 S\n0.217091 0.686602 0.611004 S\n0.315554 0.314309 0.128471 S\n0.314309 0.128471 0.315554 S\n0.128471 0.315554 0.314309 S\n0.628471 0.814309 0.815554 S\n0.814309 0.815554 0.628471 S\n0.815554 0.628471 0.814309 S\n0.701458 0.413756 0.382435 S\n0.413756 0.382435 0.701458 S\n0.382435 0.701458 0.413756 S\n0.882435 0.913756 0.201458 S\n0.913756 0.201458 0.882435 S\n0.201458 0.882435 0.913756 S\n0.379874 0.646893 0.918444 S\n0.646893 0.918444 0.379874 S\n0.918444 0.379874 0.646893 S\n0.418444 0.146893 0.879874 S\n0.146893 0.879874 0.418444 S\n0.879874 0.418444 0.146893 S\n",
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}