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{
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"results": [
{
"id": "mp-560589",
"created_at": "2022-09-04T14:47:05.562506Z",
"structure_string": "Nb4 Se8 S4 N8 Cl4 F24\n1.0\n8.543657 0.000000 0.000000\n0.000000 10.677697 0.000000\n0.000000 6.700667 11.968352\nNb Se S N Cl F\n4 8 4 8 4 24\ndirect\n0.191110 0.764961 0.322108 Nb\n0.808890 0.235039 0.677892 Nb\n0.691110 0.235039 0.177892 Nb\n0.308890 0.764961 0.822108 Nb\n0.176835 0.301621 0.977350 Se\n0.095809 0.319170 0.364023 Se\n0.595809 0.680830 0.135977 Se\n0.676835 0.698379 0.522650 Se\n0.323165 0.301621 0.477350 Se\n0.904191 0.680830 0.635977 Se\n0.404191 0.319170 0.864023 Se\n0.823165 0.698379 0.022650 Se\n0.229318 0.050994 0.950046 S\n0.729318 0.949006 0.549954 S\n0.270682 0.050994 0.450046 S\n0.770682 0.949006 0.049954 S\n0.118289 0.140096 0.389010 N\n0.624095 0.870638 0.503968 N\n0.881711 0.859904 0.610990 N\n0.381711 0.140096 0.889010 N\n0.875905 0.870638 0.003968 N\n0.618289 0.859904 0.110990 N\n0.375905 0.129362 0.496032 N\n0.124095 0.129362 0.996032 N\n0.812292 0.547474 0.813035 Cl\n0.687708 0.547474 0.313035 Cl\n0.312292 0.452526 0.686965 Cl\n0.187708 0.452526 0.186965 Cl\n0.653294 0.445295 0.102360 F\n0.763356 0.034021 0.748687 F\n0.489418 0.205464 0.248333 F\n0.010582 0.205464 0.748333 F\n0.285189 0.752928 0.198515 F\n0.594383 0.225196 0.052832 F\n0.714811 0.247072 0.801485 F\n0.094383 0.774804 0.447168 F\n0.390821 0.719288 0.399876 F\n0.153294 0.554705 0.397640 F\n0.609179 0.280712 0.600124 F\n0.736644 0.034021 0.248687 F\n0.346706 0.554705 0.897640 F\n0.989418 0.794536 0.251667 F\n0.109179 0.719288 0.899876 F\n0.785189 0.247072 0.301485 F\n0.236644 0.965979 0.251313 F\n0.846706 0.445295 0.602360 F\n0.510582 0.794536 0.751667 F\n0.905617 0.225196 0.552832 F\n0.890821 0.280712 0.100124 F\n0.263356 0.965979 0.751313 F\n0.405617 0.774804 0.947168 F\n0.214811 0.752928 0.698515 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Nb",
"Se",
"S",
"N",
"Cl",
"F"
],
"chemical_system": "Cl-F-N-Nb-S-Se",
"density": 2.800527144033072,
"density_atomic": 0.04762638217835144,
"volume": 1091.831829788587,
"volume_molar": 12.644548010067753,
"formula_full": "Nb4 Se8 S4 N8 Cl4 F24",
"formula_reduced": "NbSe2SN2ClF6",
"formula_anonymous": "ABCD2E2F6",
"energy": -296.73112654,
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"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.051000Z",
"spacegroup": 14
},
{
"id": "mp-772927",
"created_at": "2022-09-04T14:47:05.678064Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.694484 0.000000 0.000000\n0.052287 8.657328 0.000000\n0.097865 0.401683 10.085146\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.748930 0.916975 0.124508 Na\n0.997631 0.744744 0.873870 Na\n0.500422 0.748178 0.875121 Na\n0.498335 0.255934 0.625801 Na\n0.764919 0.901627 0.615980 Li\n0.968444 0.720125 0.387381 Li\n0.536893 0.718061 0.389053 Li\n0.469771 0.277124 0.112110 Li\n0.032336 0.277577 0.117469 Li\n0.010920 0.269103 0.620991 Li\n0.243341 0.095173 0.373622 Li\n0.237003 0.105269 0.879473 Li\n0.247565 0.648317 0.120205 Fe\n0.248074 0.648884 0.604341 Fe\n0.757064 0.338245 0.384268 Fe\n0.753773 0.354538 0.893837 Fe\n0.748518 0.580925 0.152553 P\n0.753700 0.586396 0.637525 P\n0.251611 0.405767 0.353937 P\n0.246104 0.410254 0.861471 P\n0.248382 0.961981 0.134278 C\n0.239181 0.957275 0.636964 C\n0.751774 0.033128 0.373841 C\n0.757303 0.063873 0.846267 C\n0.749091 0.885622 0.355010 O\n0.750051 0.919723 0.816232 O\n0.246715 0.926743 0.010422 O\n0.245048 0.927465 0.512534 O\n0.243673 0.852069 0.226434 O\n0.250052 0.841238 0.724542 O\n0.932434 0.674188 0.101103 O\n0.563165 0.676243 0.106621 O\n0.930667 0.694645 0.593513 O\n0.564644 0.676915 0.588682 O\n0.752685 0.568956 0.308292 O\n0.246546 0.573332 0.406016 O\n0.747868 0.566527 0.792123 O\n0.252709 0.570802 0.922225 O\n0.745623 0.412939 0.102346 O\n0.243494 0.420378 0.198757 O\n0.772576 0.425827 0.578174 O\n0.227372 0.431610 0.707461 O\n0.440307 0.312871 0.396184 O\n0.074176 0.305148 0.407608 O\n0.433363 0.310136 0.898283 O\n0.069226 0.311030 0.918510 O\n0.761154 0.131827 0.272606 O\n0.775461 0.171414 0.753467 O\n0.746078 0.085185 0.492283 O\n0.746123 0.105949 0.968074 O\n0.254497 0.105299 0.168901 O\n0.223201 0.096448 0.678730 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.814794674261676,
"density_atomic": 0.08896520299138291,
"volume": 584.4981886349057,
"volume_molar": 6.769096857546989,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.78886132,
"energy_per_atom": -7.149785794615385,
"energy_above_hull": null,
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"energy_uncorrected": -343.52886132,
"band_gap": 3.9249,
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"updated_at": "2021-11-28T01:37:54.991000Z",
"spacegroup": 1
},
{
"id": "mp-1234723",
"created_at": "2022-09-04T14:47:05.680728Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.668153 -0.118940 -0.144292\n4.406219 -7.599999 0.018964\n4.456762 -2.498821 -7.144173\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.749526 0.379310 0.729077 Mg\n0.068242 0.645643 0.644420 Fe\n0.434336 0.862923 0.855049 Fe\n0.934418 0.356986 0.347884 Fe\n0.035098 0.968656 0.012425 Co\n0.496267 0.498222 0.487990 Co\n0.566881 0.137142 0.148898 Sb\n0.223888 0.259568 0.562934 P\n0.246575 0.946733 0.264023 P\n0.261273 0.542678 0.939839 P\n0.749509 0.458385 0.042313 P\n0.741510 0.046648 0.752125 P\n0.744966 0.766689 0.458085 P\n0.078285 0.094776 0.346630 O\n0.104324 0.473487 0.103638 O\n0.026493 0.332553 0.550666 O\n0.222404 0.094373 0.744141 O\n0.384914 0.216593 0.371481 O\n0.269418 0.411405 0.558333 O\n0.225252 0.940082 0.103882 O\n0.279369 0.747807 0.411001 O\n0.584798 0.595847 0.973768 O\n0.285729 0.558395 0.744714 O\n0.771006 0.251504 0.062570 O\n0.553938 0.020086 0.834921 O\n0.445514 0.975367 0.193029 O\n0.239416 0.729537 0.936060 O\n0.714093 0.451326 0.236977 O\n0.469863 0.381396 0.952900 O\n0.723960 0.247976 0.602587 O\n0.774169 0.080014 0.901600 O\n0.715150 0.593435 0.479781 O\n0.565093 0.875641 0.579493 O\n0.778803 0.904168 0.240688 O\n0.929386 0.706425 0.487439 O\n0.942422 0.478371 0.888648 O\n0.921527 0.883915 0.699991 O\n",
"nsites": 37,
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"elements": [
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"Fe",
"Co",
"Sb",
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"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Sb",
"density": 3.58336962245899,
"density_atomic": 0.07974112836073712,
"volume": 464.00146023288573,
"volume_molar": 7.552113800994541,
"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -280.8340739,
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"updated_at": "2021-11-28T01:37:50.791000Z",
"spacegroup": 1
},
{
"id": "mp-720205",
"created_at": "2022-09-04T14:47:09.572828Z",
"structure_string": "Sr6 Tm6 Al8 Si16 N34 O8\n1.0\n6.090356 0.000000 0.000000\n2.651842 5.845339 0.000000\n1.001440 1.127452 28.483632\nSr Tm Al Si N O\n6 6 8 16 34 8\ndirect\n0.392833 0.323283 0.622235 Sr\n0.354133 0.250844 0.962887 Sr\n0.227713 0.378762 0.297918 Sr\n0.697291 0.583983 0.450304 Sr\n0.670865 0.727528 0.125896 Sr\n0.685733 0.608701 0.790741 Sr\n0.223249 0.400715 0.080137 Tm\n0.377583 0.141215 0.415502 Tm\n0.446801 0.163999 0.743133 Tm\n0.765424 0.554335 0.925393 Tm\n0.733186 0.636306 0.569251 Tm\n0.624311 0.795607 0.244859 Tm\n0.680493 0.235980 0.199958 Al\n0.657665 0.139821 0.518798 Al\n0.884052 0.802913 0.689988 Al\n0.753755 0.870236 0.347539 Al\n0.882608 0.809200 0.012870 Al\n0.357338 0.840709 0.679022 Al\n0.374782 0.752111 0.352063 Al\n0.359834 0.817348 0.023027 Al\n0.965242 0.042664 0.758065 Si\n0.998238 0.957431 0.934334 Si\n0.669385 0.145837 0.851109 Si\n0.148592 0.159861 0.517860 Si\n0.239865 0.156987 0.186829 Si\n0.998309 0.991187 0.427056 Si\n0.141889 0.200718 0.850155 Si\n0.061430 0.018912 0.098808 Si\n0.220550 0.577509 0.527863 Si\n0.199910 0.663632 0.191574 Si\n0.250801 0.565128 0.871340 Si\n0.850681 0.392606 0.672905 Si\n0.768809 0.343160 0.349580 Si\n0.801138 0.387510 0.033878 Si\n0.987906 0.944308 0.605049 Si\n0.104691 0.913200 0.277673 Si\n0.478378 0.499859 0.027625 N\n0.067272 0.175157 0.909916 N\n0.667603 0.340370 0.986655 N\n0.941413 0.116749 0.818473 N\n0.121515 0.125922 0.583150 N\n0.890844 0.295335 0.610966 N\n0.961253 0.058057 0.488406 N\n0.212157 0.084835 0.245895 N\n0.828166 0.101384 0.307315 N\n0.862485 0.302508 0.091066 N\n0.764447 0.288799 0.724000 N\n0.962096 0.254649 0.394837 N\n0.060536 0.493163 0.684703 N\n0.742068 0.602961 0.323743 N\n0.999125 0.491852 0.011477 N\n0.040255 0.501401 0.847433 N\n0.036399 0.460377 0.508770 N\n0.126938 0.451964 0.165408 N\n0.193759 0.686001 0.922730 N\n0.110693 0.681542 0.579679 N\n0.024076 0.742087 0.242865 N\n0.995241 0.813732 0.072941 N\n0.105156 0.973092 0.161164 N\n0.814024 0.875908 0.751788 N\n0.781151 0.911096 0.409091 N\n0.553842 0.432054 0.866861 N\n0.523407 0.461342 0.524732 N\n0.514398 0.556541 0.200233 N\n0.440854 0.089550 0.826483 N\n0.441782 0.031347 0.497943 N\n0.551546 0.045690 0.180373 N\n0.329681 0.008469 0.070644 N\n0.260682 0.922382 0.738963 N\n0.292854 0.820106 0.414940 N\n0.712740 0.006050 0.578051 O\n0.745161 0.982903 0.901667 O\n0.657764 0.174232 0.266487 O\n0.559991 0.979868 0.672717 O\n0.434748 0.013798 0.341203 O\n0.591065 0.847563 0.985177 O\n0.568852 0.589751 0.651247 O\n0.476496 0.415311 0.364748 O\n",
"nsites": 78,
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"elements": [
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"Tm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr-Tm",
"density": 4.599570771357809,
"density_atomic": 0.07692134229785176,
"volume": 1014.0228663453571,
"volume_molar": 7.828959532038984,
"formula_full": "Sr6 Tm6 Al8 Si16 N34 O8",
"formula_reduced": "Sr3Tm3Al4Si8N17O4",
"formula_anonymous": "A3B3C4D4E8F17",
"energy": -589.6831657399999,
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"updated_at": "2021-11-28T01:37:55.778000Z",
"spacegroup": 1
},
{
"id": "mp-771003",
"created_at": "2022-09-04T14:47:11.509466Z",
"structure_string": "Na2 Li4 Mn2 P2 C2 O14\n1.0\n8.727476 0.440413 0.223577\n0.341232 6.777962 -0.032508\n0.114944 -0.022460 5.105617\nNa Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.243303 0.515652 0.253067 Na\n0.756641 0.484422 0.746913 Na\n0.090018 0.186347 0.744202 Li\n0.290267 0.057588 0.233534 Li\n0.709713 0.942415 0.766457 Li\n0.909953 0.813646 0.255854 Li\n0.352267 0.768903 0.780045 Mn\n0.648044 0.231268 0.219592 Mn\n0.414420 0.250510 0.720062 P\n0.585541 0.749434 0.279903 P\n0.036973 0.767459 0.724211 C\n0.963021 0.232558 0.275986 C\n0.100981 0.239309 0.357516 O\n0.066116 0.762543 0.970199 O\n0.149361 0.782674 0.549330 O\n0.308067 0.094562 0.831422 O\n0.337138 0.456204 0.806223 O\n0.426570 0.232125 0.414072 O\n0.419391 0.787911 0.181333 O\n0.580589 0.212033 0.818675 O\n0.573488 0.767800 0.585896 O\n0.662854 0.543752 0.193774 O\n0.691870 0.905254 0.168537 O\n0.850623 0.217364 0.450798 O\n0.933843 0.237470 0.029840 O\n0.898949 0.760796 0.642560 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.722329672016196,
"density_atomic": 0.08635893530497013,
"volume": 301.06901976249407,
"volume_molar": 6.9733846749421575,
"formula_full": "Na2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -189.77375702,
"energy_per_atom": -7.298990654615385,
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"updated_at": "2021-11-28T01:37:56.563000Z",
"spacegroup": 2
},
{
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{
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{
"id": "mp-772558",
"created_at": "2022-09-04T14:47:20.258481Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.719402 0.000000 0.000000\n-0.028004 8.665707 0.000000\n-0.006314 -0.255821 10.127062\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.239552 0.915062 0.376959 Na\n0.998243 0.751630 0.628610 Na\n0.501855 0.748861 0.125105 Na\n0.500383 0.249498 0.374431 Na\n0.254081 0.921493 0.871767 Li\n0.471154 0.726783 0.617293 Li\n0.027616 0.724653 0.111062 Li\n0.524105 0.264760 0.883245 Li\n0.974449 0.264882 0.883067 Li\n0.971770 0.274063 0.389012 Li\n0.743411 0.088084 0.630846 Li\n0.773810 0.090312 0.125256 Li\n0.753389 0.646163 0.886589 Mn\n0.745254 0.639051 0.389891 Mn\n0.243631 0.353455 0.615664 Mn\n0.250539 0.351043 0.106237 Mn\n0.256505 0.592865 0.851631 P\n0.237286 0.583346 0.353717 P\n0.742704 0.405830 0.649304 P\n0.760384 0.406720 0.140972 P\n0.749299 0.962260 0.866751 C\n0.761212 0.956633 0.364218 C\n0.259493 0.050838 0.643824 C\n0.240408 0.041753 0.128248 C\n0.282493 0.903732 0.662649 O\n0.216977 0.895898 0.149137 O\n0.747747 0.920358 0.988431 O\n0.756503 0.920660 0.488487 O\n0.753647 0.859013 0.771057 O\n0.743397 0.848723 0.273239 O\n0.072248 0.690074 0.896197 O\n0.439367 0.686538 0.901826 O\n0.058692 0.681114 0.404519 O\n0.427444 0.672799 0.401003 O\n0.263293 0.580733 0.697200 O\n0.729067 0.573392 0.597388 O\n0.233063 0.574012 0.199224 O\n0.771631 0.574393 0.090116 O\n0.250299 0.424857 0.902732 O\n0.755057 0.418227 0.803818 O\n0.230953 0.416487 0.405519 O\n0.768804 0.417710 0.295293 O\n0.561422 0.304869 0.607757 O\n0.925918 0.315937 0.594324 O\n0.568995 0.318876 0.095648 O\n0.933556 0.303782 0.087046 O\n0.240230 0.144074 0.745573 O\n0.253884 0.139226 0.228243 O\n0.254026 0.106051 0.526196 O\n0.251280 0.092330 0.009003 O\n0.746828 0.107685 0.836037 O\n0.782643 0.098410 0.328643 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7798328773548526,
"density_atomic": 0.0881830771937046,
"volume": 589.6823024873108,
"volume_molar": 6.829134287037469,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.67647629,
"energy_per_atom": -7.282239928653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.76847629,
"band_gap": 3.5568,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0041697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.347000Z",
"spacegroup": 1
},
{
"id": "mp-1235305",
"created_at": "2022-09-04T14:47:21.080520Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n-0.091341 -5.939375 0.061514\n-5.515182 -0.095138 0.061520\n0.086322 0.085416 -7.934650\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.563406 0.512056 0.753510 Sr\n0.945314 0.041516 0.251399 Sr\n0.728989 0.643834 0.136538 Li\n0.066441 0.984307 0.744330 Pr\n0.398955 0.464904 0.279747 Pr\n0.044728 0.512551 0.983311 Fe\n0.508838 0.993089 0.504904 Fe\n0.990026 0.502289 0.502886 Ru\n0.504996 0.011493 0.000990 Ru\n0.989331 0.413404 0.750400 O\n0.471835 0.072416 0.753779 O\n0.007126 0.577288 0.244390 O\n0.531948 0.889349 0.248799 O\n0.209934 0.204493 0.466209 O\n0.679913 0.314807 0.055757 O\n0.812523 0.812042 0.952774 O\n0.280190 0.708381 0.539777 O\n0.793892 0.799115 0.548008 O\n0.298027 0.721510 0.955914 O\n0.215005 0.212996 0.045715 O\n0.696674 0.298635 0.464198 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.199065204120832,
"density_atomic": 0.08083615885717561,
"volume": 259.7847336747358,
"volume_molar": 7.449810635658909,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -159.28442266,
"energy_per_atom": -7.584972507619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.52842266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.1086753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.583000Z",
"spacegroup": 1
}
]
}