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{
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"results": [
{
"id": "mp-1239132",
"created_at": "2022-09-04T14:47:02.778895Z",
"structure_string": "Hf8 Cr8 Cu8 S32\n1.0\n11.668918 -0.172753 -0.027347\n-0.103579 6.938363 0.225902\n-0.026259 0.392801 12.569524\nHf Cr Cu S\n8 8 8 32\ndirect\n0.116939 0.875621 0.694415 Hf\n0.882444 0.159613 0.183869 Hf\n0.387636 0.950296 0.178799 Hf\n0.603833 0.088752 0.694534 Hf\n0.898722 0.551769 0.843399 Hf\n0.386638 0.349468 0.837517 Hf\n0.610498 0.637392 0.333410 Hf\n0.875112 0.382257 0.499492 Hf\n0.120930 0.402253 0.326773 Cr\n0.157440 0.614264 0.956732 Cr\n0.339669 0.637194 0.442175 Cr\n0.643132 0.300288 0.965957 Cr\n0.144538 0.154251 0.082055 Cr\n0.852706 0.897997 0.461548 Cr\n0.341083 0.125477 0.450997 Cr\n0.652845 0.801897 0.966459 Cr\n0.099851 0.322275 0.633802 Cu\n0.877059 0.587610 0.180141 Cu\n0.414588 0.491186 0.165418 Cu\n0.610363 0.661918 0.673323 Cu\n0.128470 0.839778 0.330953 Cu\n0.898002 0.104383 0.802681 Cu\n0.367731 0.939992 0.765731 Cu\n0.633733 0.125369 0.265758 Cu\n0.016939 0.842954 0.878797 S\n0.971982 0.157941 0.376256 S\n0.467990 0.901324 0.371033 S\n0.511399 0.054105 0.887094 S\n0.043963 0.419393 0.151013 S\n0.980959 0.577846 0.650933 S\n0.492178 0.389249 0.665477 S\n0.550411 0.735025 0.139821 S\n0.039320 0.331953 0.914277 S\n0.972147 0.636856 0.374100 S\n0.469570 0.395364 0.400877 S\n0.530728 0.560816 0.910969 S\n0.014072 0.909295 0.155190 S\n0.956784 0.082883 0.625319 S\n0.465521 0.877360 0.617332 S\n0.521554 0.226192 0.128894 S\n0.210801 0.864190 0.510509 S\n0.770045 0.058730 0.025194 S\n0.257908 0.890844 0.029556 S\n0.715332 0.125524 0.519967 S\n0.218197 0.373211 0.493370 S\n0.780261 0.557608 0.018149 S\n0.289100 0.389546 0.024688 S\n0.721494 0.639763 0.515773 S\n0.223614 0.163343 0.756230 S\n0.766361 0.893877 0.291963 S\n0.232698 0.131782 0.272992 S\n0.732397 0.824465 0.787660 S\n0.261892 0.652890 0.796001 S\n0.753675 0.392267 0.295856 S\n0.269087 0.627159 0.270351 S\n0.747660 0.314945 0.796424 S\n",
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"elements": [
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"S"
],
"chemical_system": "Cr-Cu-Hf-S",
"density": 5.519312866991745,
"density_atomic": 0.05509611782103637,
"volume": 1016.405551147898,
"volume_molar": 10.930245175460751,
"formula_full": "Hf8 Cr8 Cu8 S32",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -382.8687082,
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"updated_at": "2021-11-28T01:37:47.785000Z",
"spacegroup": 1
},
{
"id": "mp-26143",
"created_at": "2022-09-04T14:45:23.624646Z",
"structure_string": "Li6 Mn6 P8 O32\n1.0\n8.165131 0.000000 0.000000\n0.000000 7.723990 0.000000\n0.000000 0.478307 10.003539\nLi Mn P O\n6 6 8 32\ndirect\n0.369471 0.666102 0.174884 Li\n0.869471 0.333898 0.825116 Li\n0.141858 0.152887 0.423180 Li\n0.136654 0.162224 0.922657 Li\n0.641858 0.847113 0.576820 Li\n0.636654 0.837776 0.077343 Li\n0.361040 0.659330 0.688406 Mn\n0.861040 0.340670 0.311594 Mn\n0.492532 0.245421 0.377782 Mn\n0.511093 0.221485 0.877356 Mn\n0.992532 0.754579 0.622218 Mn\n0.011093 0.778515 0.122644 Mn\n0.806475 0.943115 0.359214 P\n0.821467 0.940475 0.860029 P\n0.321467 0.059525 0.139971 P\n0.306475 0.056885 0.640786 P\n0.682108 0.439598 0.102087 P\n0.682122 0.433918 0.615543 P\n0.182122 0.566082 0.384457 P\n0.182108 0.560402 0.897913 P\n0.880058 0.796910 0.967332 O\n0.863178 0.800200 0.465078 O\n0.819065 0.867416 0.218177 O\n0.433445 0.904938 0.148783 O\n0.817144 0.847074 0.722612 O\n0.421760 0.895565 0.637176 O\n0.149047 0.703339 0.776659 O\n0.127631 0.713286 0.284072 O\n0.175990 0.638983 0.529238 O\n0.560867 0.591508 0.614091 O\n0.190237 0.655922 0.029190 O\n0.567512 0.589943 0.099050 O\n0.854924 0.491178 0.648834 O\n0.359878 0.509875 0.847456 O\n0.859878 0.490125 0.152544 O\n0.354924 0.508822 0.351166 O\n0.060867 0.408492 0.385909 O\n0.675990 0.361017 0.470762 O\n0.067512 0.410057 0.900950 O\n0.627631 0.286714 0.715928 O\n0.690237 0.344078 0.970810 O\n0.649047 0.296661 0.223341 O\n0.363178 0.199800 0.534922 O\n0.380058 0.203090 0.032668 O\n0.319065 0.132584 0.781823 O\n0.933445 0.095062 0.851217 O\n0.317144 0.152926 0.277388 O\n0.921760 0.104435 0.362824 O\n0.632176 0.993796 0.397199 O\n0.132176 0.006204 0.602801 O\n0.142268 0.018386 0.102673 O\n0.642268 0.981614 0.897327 O\n",
"nsites": 52,
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"elements": [
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"P",
"O"
],
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"density": 2.9769429783561177,
"density_atomic": 0.08242231611555086,
"volume": 630.897097420792,
"volume_molar": 7.306444472583542,
"formula_full": "Li6 Mn6 P8 O32",
"formula_reduced": "Li3Mn3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -399.89244071,
"energy_per_atom": -7.690239244423077,
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"updated_at": "2021-11-28T01:37:06.320000Z",
"spacegroup": 4
},
{
"id": "mp-754386",
"created_at": "2022-09-04T14:47:03.244986Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n5.177546 0.000000 0.000000\n-1.723945 5.697847 0.000000\n-0.868639 -1.811782 7.608781\nLi Cr Fe O\n6 3 3 12\ndirect\n0.500098 0.582363 0.834963 Li\n0.499902 0.417637 0.165037 Li\n0.498043 0.248977 0.499251 Li\n0.502003 0.085221 0.833245 Li\n0.497997 0.914779 0.166755 Li\n0.501957 0.751023 0.500749 Li\n0.000996 0.165431 0.666494 Cr\n0.000000 0.000000 0.000000 Cr\n0.999004 0.834569 0.333506 Cr\n0.000000 0.500000 0.000000 Fe\n0.000254 0.334626 0.333307 Fe\n0.999746 0.665374 0.666693 Fe\n0.771120 0.548332 0.417565 O\n0.772631 0.212790 0.084512 O\n0.228880 0.451668 0.582435 O\n0.772448 0.377491 0.750823 O\n0.227664 0.283239 0.913548 O\n0.774659 0.047287 0.420453 O\n0.225277 0.118041 0.247111 O\n0.772336 0.716761 0.086452 O\n0.227369 0.787210 0.915488 O\n0.774723 0.881959 0.752889 O\n0.225341 0.952713 0.579547 O\n0.227552 0.622509 0.249177 O\n",
"nsites": 24,
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"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.121742254944753,
"density_atomic": 0.10692060516375378,
"volume": 224.46562066537976,
"volume_molar": 5.632348180948674,
"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy": -177.29337088,
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"updated_at": "2021-11-28T01:37:54.391000Z",
"spacegroup": 2
},
{
"id": "mp-1043130",
"created_at": "2022-09-04T14:47:07.313262Z",
"structure_string": "Ca4 Fe4 Ni4 P8 O36\n1.0\n6.455248 0.000000 0.000000\n0.000000 7.440271 0.000000\n0.000000 0.000000 14.277966\nCa Fe Ni P O\n4 4 4 8 36\ndirect\n0.250000 0.117057 0.719690 Ca\n0.250000 0.382943 0.219690 Ca\n0.750000 0.882943 0.280310 Ca\n0.750000 0.617057 0.780310 Ca\n0.250000 0.651279 0.619288 Fe\n0.750000 0.348721 0.380712 Fe\n0.750000 0.151279 0.880712 Fe\n0.250000 0.848721 0.119288 Fe\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.750000 0.646003 0.563806 P\n0.250000 0.353997 0.436194 P\n0.250000 0.146003 0.936194 P\n0.750000 0.853997 0.063806 P\n0.250000 0.611931 0.809000 P\n0.750000 0.388069 0.191000 P\n0.750000 0.111931 0.691000 P\n0.250000 0.888069 0.309000 P\n0.552138 0.394878 0.130987 O\n0.052138 0.605122 0.869013 O\n0.447862 0.894878 0.369013 O\n0.947862 0.105122 0.630987 O\n0.447862 0.605122 0.869013 O\n0.947862 0.394878 0.130987 O\n0.552138 0.105122 0.630987 O\n0.052138 0.894878 0.369013 O\n0.750000 0.666927 0.015187 O\n0.250000 0.333073 0.984813 O\n0.250000 0.166927 0.484813 O\n0.750000 0.833073 0.515187 O\n0.250000 0.871190 0.554120 O\n0.750000 0.128810 0.445880 O\n0.750000 0.371190 0.945880 O\n0.250000 0.628810 0.054120 O\n0.250000 0.786530 0.747407 O\n0.750000 0.213470 0.252593 O\n0.750000 0.286530 0.752593 O\n0.250000 0.713470 0.247407 O\n0.938573 0.865816 0.131765 O\n0.438573 0.134184 0.868235 O\n0.061427 0.365816 0.368235 O\n0.561427 0.634184 0.631765 O\n0.061427 0.134184 0.868235 O\n0.561427 0.865816 0.131765 O\n0.938573 0.634184 0.631765 O\n0.438573 0.365816 0.368235 O\n0.250000 0.038631 0.231805 O\n0.750000 0.961369 0.768195 O\n0.750000 0.538631 0.268195 O\n0.250000 0.461369 0.731805 O\n0.250000 0.001047 0.010682 O\n0.750000 0.998953 0.989318 O\n0.750000 0.501047 0.489318 O\n0.250000 0.498953 0.510682 O\n",
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"elements": [
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],
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"density": 3.4923424784824317,
"density_atomic": 0.081661997242764,
"volume": 685.753494780733,
"volume_molar": 7.37447155755625,
"formula_full": "Ca4 Fe4 Ni4 P8 O36",
"formula_reduced": "CaFeNiP2O9",
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"energy": -422.49300268,
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{
"id": "mp-1197310",
"created_at": "2022-09-04T14:44:03.728173Z",
"structure_string": "Co8 P16 O56\n1.0\n12.877831 0.000000 0.000000\n0.000000 8.998910 0.000000\n0.000000 3.234957 8.956984\nCo P O\n8 16 56\ndirect\n0.253461 0.246255 0.754005 Co\n0.753461 0.753745 0.745995 Co\n0.746539 0.753745 0.245995 Co\n0.246539 0.246255 0.254005 Co\n0.087671 0.250952 0.997682 Co\n0.587671 0.749048 0.502318 Co\n0.912329 0.749048 0.002318 Co\n0.412329 0.250952 0.497682 Co\n0.287959 0.482896 0.933124 P\n0.787959 0.517104 0.566876 P\n0.712041 0.517104 0.066876 P\n0.212041 0.482896 0.433124 P\n0.036697 0.441423 0.237453 P\n0.536697 0.558577 0.262547 P\n0.963303 0.558577 0.762547 P\n0.463303 0.441423 0.737453 P\n0.277739 0.007865 0.073479 P\n0.777739 0.992135 0.426521 P\n0.722261 0.992135 0.926521 P\n0.222261 0.007865 0.573479 P\n0.451724 0.043401 0.269260 P\n0.951724 0.956599 0.230740 P\n0.548276 0.956599 0.730740 P\n0.048276 0.043401 0.769260 P\n0.217795 0.374593 0.872036 O\n0.717795 0.625407 0.627964 O\n0.782205 0.625407 0.127964 O\n0.282205 0.374593 0.372036 O\n0.319774 0.390478 0.096790 O\n0.819774 0.609522 0.403210 O\n0.680226 0.609522 0.903210 O\n0.180226 0.390478 0.596790 O\n0.236392 0.637226 0.914816 O\n0.736392 0.362774 0.585184 O\n0.763608 0.362774 0.085184 O\n0.263608 0.637226 0.414816 O\n0.394775 0.506019 0.845014 O\n0.894775 0.493981 0.654986 O\n0.605225 0.493981 0.154986 O\n0.105225 0.506019 0.345014 O\n0.995311 0.410764 0.892103 O\n0.495311 0.589236 0.607897 O\n0.004689 0.589236 0.107897 O\n0.504689 0.410764 0.392103 O\n0.945407 0.348130 0.319194 O\n0.445407 0.651870 0.180806 O\n0.054593 0.651870 0.680806 O\n0.554593 0.348130 0.819194 O\n0.114944 0.344318 0.174220 O\n0.614944 0.655682 0.325780 O\n0.885056 0.655682 0.825780 O\n0.385056 0.344318 0.674220 O\n0.209880 0.122374 0.131026 O\n0.709880 0.877626 0.368974 O\n0.790120 0.877626 0.868974 O\n0.290120 0.122374 0.631026 O\n0.176884 0.102328 0.416771 O\n0.676884 0.897672 0.083229 O\n0.823116 0.897672 0.583229 O\n0.323116 0.102328 0.916771 O\n0.217833 0.864820 0.077794 O\n0.717833 0.135180 0.422206 O\n0.782167 0.135180 0.922206 O\n0.282167 0.864820 0.577794 O\n0.374839 0.964132 0.182083 O\n0.874839 0.035868 0.317917 O\n0.625161 0.035868 0.817917 O\n0.125161 0.964132 0.682083 O\n0.489726 0.904542 0.402297 O\n0.989726 0.095458 0.097703 O\n0.510274 0.095458 0.597703 O\n0.010274 0.904542 0.902297 O\n0.537336 0.134566 0.170646 O\n0.037336 0.865434 0.329354 O\n0.462664 0.865434 0.829354 O\n0.962664 0.134566 0.670646 O\n0.121207 0.149539 0.831033 O\n0.621207 0.850461 0.668967 O\n0.878793 0.850461 0.168967 O\n0.378793 0.149539 0.331033 O\n",
"nsites": 80,
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"elements": [
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"volume": 1037.9930082817546,
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"formula_full": "Co8 P16 O56",
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"energy": -581.94199016,
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"spacegroup": 14
},
{
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{
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"id": "mp-572298",
"created_at": "2022-09-04T14:39:47.955395Z",
"structure_string": "Cs4 K2 Mn6 F24\n1.0\n3.874122 6.713905 0.000000\n-3.874122 6.713905 0.000000\n0.000000 4.190331 12.268537\nCs K Mn F\n4 2 6 24\ndirect\n0.904503 0.474981 0.677451 Cs\n0.095497 0.525019 0.322549 Cs\n0.525019 0.095497 0.822549 Cs\n0.474981 0.904503 0.177451 Cs\n0.227925 0.772075 0.750000 K\n0.772075 0.227925 0.250000 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.895276 0.962021 0.648018 F\n0.513477 0.892605 0.647631 F\n0.261956 0.412157 0.029843 F\n0.681821 0.215888 0.028749 F\n0.892605 0.513477 0.147631 F\n0.107395 0.486523 0.852369 F\n0.486523 0.107395 0.352369 F\n0.784112 0.318179 0.471251 F\n0.104724 0.037979 0.351982 F\n0.587843 0.738044 0.470157 F\n0.453874 0.511459 0.146780 F\n0.412157 0.261956 0.529843 F\n0.511459 0.453874 0.646780 F\n0.821474 0.929100 0.463846 F\n0.178526 0.070900 0.536154 F\n0.546126 0.488541 0.853220 F\n0.929100 0.821474 0.963846 F\n0.488541 0.546126 0.353220 F\n0.738044 0.587843 0.970157 F\n0.962021 0.895276 0.148018 F\n0.070900 0.178526 0.036154 F\n0.318179 0.784112 0.971251 F\n0.037979 0.104724 0.851982 F\n0.215888 0.681821 0.528749 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"K",
"Mn",
"F"
],
"chemical_system": "Cs-F-K-Mn",
"density": 3.6306063158153865,
"density_atomic": 0.05640677152301535,
"volume": 638.221245924545,
"volume_molar": 10.676272719389404,
"formula_full": "Cs4 K2 Mn6 F24",
"formula_reduced": "Cs2KMn3F12",
"formula_anonymous": "AB2C3D12",
"energy": -213.31174405,
"energy_per_atom": -5.925326223611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.21574405,
"band_gap": 0.8101999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.003742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.927000Z",
"spacegroup": 15
}
]
}