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{
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"results": [
{
"id": "mp-558897",
"created_at": "2022-09-04T14:42:03.931501Z",
"structure_string": "Li2 Mg2 In2 Mo6 O24\n1.0\n7.100470 0.000000 0.000000\n-1.755283 8.436410 0.000000\n-2.815680 -1.736279 9.364197\nLi Mg In Mo O\n2 2 2 6 24\ndirect\n0.462162 0.894698 0.202712 Li\n0.537838 0.105302 0.797288 Li\n0.040787 0.696925 0.992350 Mg\n0.959213 0.303075 0.007650 Mg\n0.746837 0.698116 0.404683 In\n0.253163 0.301884 0.595317 In\n0.517411 0.298378 0.119769 Mo\n0.994582 0.007144 0.748579 Mo\n0.198479 0.602292 0.334469 Mo\n0.005418 0.992856 0.251421 Mo\n0.482589 0.701622 0.880231 Mo\n0.801521 0.397708 0.665531 Mo\n0.162618 0.096599 0.425721 O\n0.837382 0.903401 0.574279 O\n0.942238 0.475431 0.851708 O\n0.556771 0.266887 0.645196 O\n0.261584 0.304197 0.034587 O\n0.139141 0.862180 0.181657 O\n0.510848 0.128619 0.203466 O\n0.232388 0.125548 0.737068 O\n0.352219 0.723977 0.012072 O\n0.952596 0.134869 0.140883 O\n0.649677 0.479715 0.254811 O\n0.860859 0.137820 0.818343 O\n0.047404 0.865131 0.859117 O\n0.057762 0.524569 0.148292 O\n0.060325 0.704485 0.425287 O\n0.752655 0.562234 0.580012 O\n0.489152 0.871381 0.796534 O\n0.443229 0.733113 0.354804 O\n0.738416 0.695803 0.965413 O\n0.647781 0.276023 0.987928 O\n0.767612 0.874452 0.262932 O\n0.350323 0.520285 0.745189 O\n0.939675 0.295515 0.574713 O\n0.247345 0.437766 0.419988 O\n",
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"formula_full": "Li2 Mg2 In2 Mo6 O24",
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"spacegroup": 2
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{
"id": "mp-27426",
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"structure_string": "B16 P4 F36\n1.0\n6.127230 0.000000 0.000000\n0.000000 10.688744 0.000000\n0.000000 0.000000 14.065646\nB P F\n16 4 36\ndirect\n0.787614 0.120584 0.230182 B\n0.287614 0.879416 0.269818 B\n0.212386 0.620584 0.769818 B\n0.712386 0.379416 0.730182 B\n0.787614 0.379416 0.230182 B\n0.287614 0.620584 0.269818 B\n0.212386 0.879416 0.769818 B\n0.420165 0.750000 0.231211 B\n0.825257 0.750000 0.778120 B\n0.325257 0.250000 0.721880 B\n0.174743 0.250000 0.221880 B\n0.674743 0.750000 0.278120 B\n0.079835 0.750000 0.731211 B\n0.579835 0.250000 0.768789 B\n0.920165 0.250000 0.268789 B\n0.712386 0.120584 0.730182 B\n0.071535 0.750000 0.599928 P\n0.571535 0.250000 0.900072 P\n0.928465 0.250000 0.400072 P\n0.428465 0.750000 0.099928 P\n0.296739 0.750000 0.549394 F\n0.543743 0.637398 0.051580 F\n0.956257 0.862602 0.551580 F\n0.456257 0.137398 0.948420 F\n0.956257 0.637398 0.551580 F\n0.456257 0.362602 0.948420 F\n0.043743 0.137398 0.448420 F\n0.543743 0.862602 0.051580 F\n0.859036 0.750000 0.224913 F\n0.043743 0.362602 0.448420 F\n0.140964 0.250000 0.775087 F\n0.640964 0.750000 0.724913 F\n0.708168 0.750000 0.371954 F\n0.208168 0.250000 0.128046 F\n0.291832 0.250000 0.628046 F\n0.791832 0.750000 0.871954 F\n0.212316 0.529738 0.211227 F\n0.712316 0.470262 0.288773 F\n0.787684 0.029738 0.788773 F\n0.287684 0.970262 0.711227 F\n0.787684 0.470262 0.788773 F\n0.287684 0.529738 0.711227 F\n0.212316 0.970262 0.211227 F\n0.712316 0.029738 0.288773 F\n0.249699 0.600310 0.362109 F\n0.749699 0.399690 0.137891 F\n0.750301 0.100310 0.637891 F\n0.250301 0.899690 0.862109 F\n0.750301 0.399690 0.637891 F\n0.250301 0.600310 0.862109 F\n0.249699 0.899690 0.362109 F\n0.749699 0.100310 0.137891 F\n0.703261 0.250000 0.450606 F\n0.203261 0.750000 0.049394 F\n0.359036 0.250000 0.275087 F\n0.796739 0.250000 0.950606 F\n",
"nsites": 56,
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"elements": [
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"P",
"F"
],
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"density_atomic": 0.0607907477523118,
"volume": 921.1928142119355,
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"formula_full": "B16 P4 F36",
"formula_reduced": "B4PF9",
"formula_anonymous": "AB4C9",
"energy": -337.31022048,
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"updated_at": "2021-11-28T01:35:33.289000Z",
"spacegroup": 62
},
{
"id": "mp-1218166",
"created_at": "2022-09-04T14:42:04.770416Z",
"structure_string": "Ta4 In2 Bi2 O16\n1.0\n-0.137922 5.424856 -0.159652\n0.053913 -0.019986 -7.668296\n-7.754034 -0.117834 -1.609017\nTa In Bi O\n4 2 2 16\ndirect\n0.757060 0.807228 0.328191 Ta\n0.242940 0.192772 0.671809 Ta\n0.238527 0.688064 0.652996 Ta\n0.761473 0.311936 0.347004 Ta\n0.238717 0.617113 0.115543 In\n0.761283 0.382887 0.884457 In\n0.724480 0.873244 0.852205 Bi\n0.275520 0.126756 0.147795 Bi\n0.066420 0.197606 0.455769 O\n0.933580 0.802394 0.544231 O\n0.474531 0.388215 0.181274 O\n0.525469 0.611785 0.818726 O\n0.674842 0.061356 0.299706 O\n0.325158 0.938644 0.700294 O\n0.556339 0.281041 0.547376 O\n0.443661 0.718959 0.452624 O\n0.545934 0.800201 0.110590 O\n0.454066 0.199799 0.889410 O\n0.971802 0.337052 0.113375 O\n0.028198 0.662948 0.886625 O\n0.036639 0.849748 0.168359 O\n0.963361 0.150252 0.831641 O\n0.864378 0.548791 0.338392 O\n0.135622 0.451209 0.661608 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Bi-In-O-Ta",
"density": 8.36168196193424,
"density_atomic": 0.074262088100829,
"volume": 323.17970870162054,
"volume_molar": 8.109307069070649,
"formula_full": "Ta4 In2 Bi2 O16",
"formula_reduced": "Ta2InBiO8",
"formula_anonymous": "ABC2D8",
"energy": -204.98844346,
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"updated_at": "2021-11-28T01:35:29.728000Z",
"spacegroup": 2
},
{
"id": "mp-1206154",
"created_at": "2022-09-04T14:41:56.122481Z",
"structure_string": "Rb3 Fe1 F6\n1.0\n-3.280444 3.280444 4.759696\n3.280444 -3.280444 4.759696\n3.280444 3.280444 -4.759696\nRb Fe F\n3 1 6\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 Fe\n0.000000 0.295572 0.295572 F\n0.000000 0.704428 0.704428 F\n0.295572 0.000000 0.295572 F\n0.704428 0.000000 0.704428 F\n0.213923 0.213923 0.000000 F\n0.786077 0.786077 0.000000 F\n",
"nsites": 10,
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"elements": [
"Rb",
"Fe",
"F"
],
"chemical_system": "F-Fe-Rb",
"density": 3.454598928984309,
"density_atomic": 0.048808508492785826,
"volume": 204.8823106626595,
"volume_molar": 12.338301140445843,
"formula_full": "Rb3 Fe1 F6",
"formula_reduced": "Rb3FeF6",
"formula_anonymous": "AB3C6",
"energy": -51.39483098,
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"updated_at": "2021-11-28T01:35:41.027000Z",
"spacegroup": 139
},
{
"id": "mp-29057",
"created_at": "2022-09-04T14:42:05.472920Z",
"structure_string": "Nb3 S1 Br7\n1.0\n3.601906 -6.238685 0.000000\n3.601906 6.238685 0.000000\n0.000000 0.000000 6.934884\nNb S Br\n3 1 7\ndirect\n0.603083 0.801541 0.223228 Nb\n0.198459 0.396917 0.223228 Nb\n0.198459 0.801541 0.223228 Nb\n0.333333 0.666667 0.472736 S\n0.998159 0.499079 0.976208 Br\n0.500921 0.001841 0.976208 Br\n0.000000 0.000000 0.020830 Br\n0.336101 0.168051 0.431009 Br\n0.831949 0.168051 0.431009 Br\n0.831949 0.663899 0.431009 Br\n0.500921 0.499079 0.976208 Br\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Nb",
"S",
"Br"
],
"chemical_system": "Br-Nb-S",
"density": 4.635853424754877,
"density_atomic": 0.03529377036835125,
"volume": 311.6697333607621,
"volume_molar": 17.06290004481979,
"formula_full": "Nb3 S1 Br7",
"formula_reduced": "Nb3SBr7",
"formula_anonymous": "AB3C7",
"energy": -61.13605728,
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"updated_at": "2021-11-28T01:35:33.055000Z",
"spacegroup": 156
},
{
"id": "mp-1190390",
"created_at": "2022-09-04T14:42:03.014843Z",
"structure_string": "Ba2 Cl4 O16\n1.0\n0.000000 5.887073 7.385468\n3.719676 0.000000 7.385468\n3.719676 5.887073 0.000000\nBa Cl O\n2 4 16\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ba\n0.945816 0.554184 0.945816 Cl\n0.554184 0.945816 0.554184 Cl\n0.304184 0.695816 0.304184 Cl\n0.695816 0.304184 0.695816 Cl\n0.976218 0.367041 0.066580 O\n0.367041 0.976218 0.590161 O\n0.066580 0.590161 0.976218 O\n0.590161 0.066580 0.367041 O\n0.273782 0.882959 0.183420 O\n0.882959 0.273782 0.659839 O\n0.183420 0.659839 0.273782 O\n0.659839 0.183420 0.882959 O\n0.048490 0.485216 0.703881 O\n0.485216 0.048490 0.762413 O\n0.703881 0.762412 0.048490 O\n0.762413 0.703881 0.485216 O\n0.201510 0.764784 0.546119 O\n0.764784 0.201510 0.487587 O\n0.546119 0.487588 0.201510 O\n0.487588 0.546119 0.764784 O\n",
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"elements": [
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],
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"volume": 323.45401780298283,
"volume_molar": 8.854025566350492,
"formula_full": "Ba2 Cl4 O16",
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"formula_anonymous": "AB2C8",
"energy": -114.83484654,
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"spacegroup": 70
},
{
"id": "mp-1147727",
"created_at": "2022-09-04T14:41:53.747313Z",
"structure_string": "Li12 Zn3 P6 S24\n1.0\n6.406675 0.000000 0.000000\n0.048848 7.930760 0.000000\n0.058237 0.042085 18.442563\nLi Zn P S\n12 3 6 24\ndirect\n0.688107 0.761994 0.331232 Li\n0.695024 0.766683 0.998546 Li\n0.314449 0.743788 0.500523 Li\n0.310455 0.733157 0.836915 Li\n0.684885 0.241926 0.329962 Li\n0.309654 0.265450 0.162093 Li\n0.315133 0.247313 0.500094 Li\n0.319917 0.250542 0.834534 Li\n0.850279 0.008056 0.499507 Li\n0.848318 0.017225 0.823458 Li\n0.140675 0.492304 0.330827 Li\n0.141437 0.456840 0.663383 Li\n0.694952 0.741143 0.667125 Zn\n0.302470 0.757306 0.164747 Zn\n0.699908 0.259595 0.000503 Zn\n0.168419 0.003795 0.330062 P\n0.186239 0.984989 0.668922 P\n0.200673 0.004963 0.001431 P\n0.810543 0.513870 0.165118 P\n0.816377 0.504495 0.500347 P\n0.820167 0.489933 0.831314 P\n0.320492 0.782213 0.293863 S\n0.330648 0.761476 0.632960 S\n0.324747 0.786751 0.966601 S\n0.663214 0.730548 0.129994 S\n0.676391 0.722023 0.463545 S\n0.678264 0.717096 0.796553 S\n0.322347 0.215429 0.293898 S\n0.335831 0.188733 0.629508 S\n0.339370 0.226432 0.967335 S\n0.686597 0.289896 0.128566 S\n0.674572 0.291534 0.460789 S\n0.671707 0.290399 0.788863 S\n0.176723 0.008608 0.113226 S\n0.195165 0.996442 0.441777 S\n0.200902 0.988461 0.780394 S\n0.790847 0.502641 0.276467 S\n0.787987 0.483018 0.612604 S\n0.818528 0.506184 0.943695 S\n0.876395 0.001989 0.290712 S\n0.876283 0.988267 0.635198 S\n0.891448 0.018957 0.960433 S\n0.113080 0.519972 0.125485 S\n0.122909 0.498960 0.466504 S\n0.123563 0.492387 0.795211 S\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.1883646858890438,
"density_atomic": 0.04802238631342063,
"volume": 937.0629711381923,
"volume_molar": 12.54027802928447,
"formula_full": "Li12 Zn3 P6 S24",
"formula_reduced": "Li4Zn(PS4)2",
"formula_anonymous": "AB2C4D8",
"energy": -206.39528809,
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"energy_uncorrected": -194.32328809,
"band_gap": 2.6745,
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"updated_at": "2021-11-28T01:35:30.649000Z",
"spacegroup": 1
},
{
"id": "mp-1199974",
"created_at": "2022-09-04T14:42:04.521778Z",
"structure_string": "Al24 Pb40 F152\n1.0\n0.000000 0.000000 7.311965\n20.479415 0.000000 -0.000000\n-0.000000 20.479415 0.000000\nAl Pb F\n24 40 152\ndirect\n0.757156 0.750000 0.750000 Al\n0.242844 0.250000 0.250000 Al\n0.251969 0.750000 0.750000 Al\n0.748031 0.250000 0.250000 Al\n0.746866 0.250000 0.750000 Al\n0.746866 0.750000 0.250000 Al\n0.253134 0.750000 0.250000 Al\n0.253134 0.250000 0.750000 Al\n0.990812 0.833080 0.508529 Al\n0.990812 0.666920 0.991471 Al\n0.990812 0.508529 0.666920 Al\n0.990812 0.991471 0.833080 Al\n0.009188 0.166920 0.491471 Al\n0.009188 0.333080 0.008529 Al\n0.009188 0.491471 0.333080 Al\n0.009188 0.008529 0.166920 Al\n0.505641 0.991213 0.334725 Al\n0.505641 0.508787 0.165275 Al\n0.505641 0.334725 0.508787 Al\n0.505641 0.165275 0.991213 Al\n0.494359 0.008787 0.665275 Al\n0.494359 0.491213 0.834725 Al\n0.494359 0.665275 0.491213 Al\n0.494359 0.834725 0.008787 Al\n0.988768 0.914551 0.673251 Pb\n0.988768 0.585449 0.826749 Pb\n0.988768 0.673251 0.585449 Pb\n0.988768 0.826749 0.914551 Pb\n0.011232 0.085449 0.326749 Pb\n0.011232 0.414551 0.173251 Pb\n0.011232 0.326749 0.414551 Pb\n0.011232 0.173251 0.085449 Pb\n0.493865 0.826269 0.609990 Pb\n0.493865 0.673731 0.890010 Pb\n0.493865 0.609990 0.673731 Pb\n0.493865 0.890010 0.826269 Pb\n0.506135 0.173731 0.390010 Pb\n0.506135 0.326269 0.109990 Pb\n0.506135 0.390010 0.326269 Pb\n0.506135 0.109990 0.173731 Pb\n0.997643 0.111479 0.668903 Pb\n0.997643 0.388521 0.831097 Pb\n0.997643 0.668903 0.388521 Pb\n0.997643 0.831097 0.111479 Pb\n0.002357 0.888521 0.331097 Pb\n0.002357 0.611479 0.168903 Pb\n0.002357 0.331097 0.611479 Pb\n0.002357 0.168903 0.888521 Pb\n0.505533 0.829232 0.411459 Pb\n0.505533 0.670768 0.088541 Pb\n0.505533 0.411459 0.670768 Pb\n0.505533 0.088541 0.829232 Pb\n0.494467 0.170768 0.588541 Pb\n0.494467 0.329232 0.911459 Pb\n0.494467 0.588541 0.329232 Pb\n0.494467 0.911459 0.170768 Pb\n0.754218 0.017799 0.492609 Pb\n0.754218 0.482201 0.007391 Pb\n0.754218 0.492609 0.482201 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{
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{
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{
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"created_at": "2022-09-04T14:42:04.750839Z",
"structure_string": "Fe2 S2 O10\n1.0\n-2.999720 -3.985393 1.682274\n-2.999720 3.985393 1.682274\n0.356457 0.000000 -7.427287\nFe S O\n2 2 10\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.089254 0.910746 0.250000 S\n0.910746 0.089254 0.750000 S\n0.674773 0.325227 0.250000 O\n0.325227 0.674773 0.750000 O\n0.772395 0.809016 0.123984 O\n0.190984 0.227605 0.376016 O\n0.227605 0.190984 0.876016 O\n0.809016 0.772395 0.623984 O\n0.165685 0.773402 0.394941 O\n0.226598 0.834315 0.105059 O\n0.834315 0.226598 0.605059 O\n0.773402 0.165685 0.894941 O\n",
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{
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"structure_string": "Co4 Br10 N18 O4\n1.0\n-5.333080 -6.102786 0.275971\n-5.333080 6.102786 0.275971\n0.732813 0.000000 -12.162820\nCo Br N O\n4 10 18 4\ndirect\n0.912581 0.335835 0.192969 Co\n0.664165 0.087419 0.307031 Co\n0.087419 0.664165 0.807031 Co\n0.335835 0.912581 0.692969 Co\n0.617332 0.382668 0.250000 Br\n0.382668 0.617332 0.750000 Br\n0.877057 0.833564 0.377602 Br\n0.166436 0.122943 0.122398 Br\n0.122943 0.166436 0.622398 Br\n0.833564 0.877057 0.877602 Br\n0.278304 0.610218 0.038038 Br\n0.389782 0.721696 0.461962 Br\n0.721696 0.389782 0.961962 Br\n0.610218 0.278304 0.538038 Br\n0.847887 0.152113 0.250000 N\n0.152113 0.847887 0.750000 N\n0.882733 0.302177 0.043137 N\n0.697823 0.117267 0.456863 N\n0.117267 0.697823 0.956863 N\n0.302177 0.882733 0.543137 N\n0.012194 0.483100 0.456434 N\n0.516900 0.987806 0.043566 N\n0.987806 0.516900 0.543566 N\n0.483100 0.012194 0.956434 N\n0.122691 0.310992 0.198772 N\n0.689008 0.877309 0.301228 N\n0.877309 0.689008 0.801228 N\n0.310992 0.122691 0.698772 N\n0.950181 0.574593 0.173490 N\n0.425407 0.049819 0.326510 N\n0.049819 0.425407 0.826510 N\n0.574593 0.950181 0.673490 N\n0.887624 0.661152 0.116051 O\n0.338848 0.112376 0.383949 O\n0.112376 0.338848 0.883949 O\n0.661152 0.887624 0.616051 O\n",
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}
]
}