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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:06.547317Z",
"structure_string": "Li6 V1 Cl8\n1.0\n0.000000 5.165584 5.165584\n5.165584 0.000000 5.165584\n5.165584 5.165584 0.000000\nLi V Cl\n6 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.759616 0.240384 0.759616 Cl\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.750000 Cl\n0.240384 0.759616 0.240384 Cl\n0.240384 0.759616 0.759616 Cl\n0.759616 0.240384 0.240384 Cl\n0.759616 0.759616 0.240384 Cl\n0.240384 0.240384 0.759616 Cl\n",
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{
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"structure_string": "Na1 Zr2 S1 N2 Cl1\n1.0\n10.161959 -1.843301 0.000000\n10.161959 1.843301 0.000000\n9.827598 0.000000 3.175134\nNa Zr S N Cl\n1 2 1 2 1\ndirect\n0.004481 0.004481 0.004481 Na\n0.205396 0.205396 0.205396 Zr\n0.785500 0.785500 0.785500 Zr\n0.395674 0.395674 0.395674 S\n0.137230 0.137230 0.137230 N\n0.862776 0.862776 0.862776 N\n0.608943 0.608943 0.608943 Cl\n",
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{
"id": "mp-27442",
"created_at": "2022-09-04T14:41:06.561900Z",
"structure_string": "Rb4 Cr4 I12\n1.0\n4.063186 7.020657 0.000000\n-4.063186 7.020657 0.000000\n0.000000 1.518979 14.340695\nRb Cr I\n4 4 12\ndirect\n0.319770 0.347961 0.117844 Rb\n0.652039 0.680230 0.882156 Rb\n0.291398 0.385368 0.619424 Rb\n0.614632 0.708602 0.380576 Rb\n0.967071 0.034703 0.249688 Cr\n0.965297 0.032929 0.750312 Cr\n0.932688 0.067312 0.500000 Cr\n0.003799 0.996201 0.000000 Cr\n0.144211 0.188856 0.835827 I\n0.811144 0.855789 0.164173 I\n0.783174 0.882110 0.663651 I\n0.117890 0.216826 0.336349 I\n0.611772 0.218519 0.397493 I\n0.781481 0.388228 0.602507 I\n0.682013 0.158967 0.893777 I\n0.841033 0.317987 0.106223 I\n0.098511 0.748645 0.391827 I\n0.251355 0.901489 0.608173 I\n0.158366 0.676646 0.896289 I\n0.323354 0.841634 0.103711 I\n",
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{
"id": "mp-1213532",
"created_at": "2022-09-04T14:41:06.575622Z",
"structure_string": "La30 Ge18 Ru2\n1.0\n7.834897 -13.570440 0.000000\n7.834897 13.570440 0.000000\n0.000000 0.000000 7.076728\nLa Ge Ru\n30 18 2\ndirect\n0.343049 0.018303 0.517243 La\n0.981697 0.324746 0.517243 La\n0.656951 0.981697 0.017243 La\n0.981697 0.656951 0.517243 La\n0.675254 0.656951 0.517243 La\n0.018303 0.675254 0.017243 La\n0.675254 0.018303 0.517243 La\n0.018303 0.343049 0.017243 La\n0.324746 0.343049 0.017243 La\n0.324746 0.981697 0.017243 La\n0.343049 0.324746 0.517243 La\n0.656951 0.675254 0.017243 La\n0.583437 0.416563 0.770892 La\n0.583437 0.166873 0.770892 La\n0.416563 0.583437 0.270892 La\n0.833127 0.416563 0.770892 La\n0.416563 0.833127 0.270892 La\n0.166873 0.583437 0.270892 La\n0.917756 0.082244 0.795763 La\n0.917756 0.835512 0.795763 La\n0.082244 0.917756 0.295763 La\n0.164488 0.082244 0.795763 La\n0.082244 0.164488 0.295763 La\n0.835512 0.917756 0.295763 La\n0.250693 0.749307 0.737982 La\n0.250693 0.501386 0.737982 La\n0.749307 0.250693 0.237982 La\n0.498614 0.749307 0.737982 La\n0.749307 0.498614 0.237982 La\n0.501386 0.250693 0.237982 La\n0.131278 0.868722 0.739861 Ge\n0.131278 0.262557 0.739861 Ge\n0.868722 0.131278 0.239861 Ge\n0.737443 0.868722 0.739861 Ge\n0.868722 0.737443 0.239861 Ge\n0.262557 0.131278 0.239861 Ge\n0.801953 0.198047 0.803714 Ge\n0.801953 0.603906 0.803714 Ge\n0.198047 0.801953 0.303714 Ge\n0.396094 0.198047 0.803714 Ge\n0.198047 0.396094 0.303714 Ge\n0.603906 0.801953 0.303714 Ge\n0.467300 0.532700 0.757557 Ge\n0.467300 0.934599 0.757557 Ge\n0.532700 0.467300 0.257557 Ge\n0.065401 0.532700 0.757557 Ge\n0.532700 0.065401 0.257557 Ge\n0.934599 0.467300 0.257557 Ge\n0.333333 0.666667 0.503245 Ru\n0.666667 0.333333 0.003245 Ru\n",
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{
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{
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{
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"created_at": "2022-09-04T14:41:06.805915Z",
"structure_string": "K16 Ti8 Cr8 P24 O96\n1.0\n9.940574 0.000000 0.000000\n-0.010294 9.943159 0.000000\n-0.011590 -0.004617 19.886719\nK Ti Cr P O\n16 8 8 24 96\ndirect\n0.957997 0.455646 0.479058 K\n0.958259 0.457387 0.977976 K\n0.820589 0.180896 0.158691 K\n0.816946 0.183370 0.658181 K\n0.680175 0.817512 0.409583 K\n0.684192 0.816979 0.908807 K\n0.541735 0.542858 0.229064 K\n0.543474 0.543995 0.727697 K\n0.455855 0.042783 0.020845 K\n0.455782 0.042893 0.521963 K\n0.315978 0.318267 0.341739 K\n0.316158 0.316621 0.841507 K\n0.179918 0.681184 0.090934 K\n0.184362 0.683212 0.590732 K\n0.043302 0.958734 0.271656 K\n0.043850 0.956260 0.771779 K\n0.892626 0.607543 0.304623 Ti\n0.834953 0.835104 0.581795 Ti\n0.664179 0.163466 0.332937 Ti\n0.663914 0.163091 0.830937 Ti\n0.608311 0.391252 0.053607 Ti\n0.388384 0.892542 0.196247 Ti\n0.332965 0.664440 0.917950 Ti\n0.164350 0.336625 0.667159 Ti\n0.895523 0.605713 0.802620 Cr\n0.838601 0.837119 0.081178 Cr\n0.604779 0.395023 0.552887 Cr\n0.394861 0.894362 0.697019 Cr\n0.337508 0.662862 0.419148 Cr\n0.162331 0.337029 0.168121 Cr\n0.105572 0.105568 0.447707 Cr\n0.105836 0.104770 0.947290 Cr\n0.978513 0.290973 0.311721 P\n0.978062 0.293178 0.812440 P\n0.878074 0.524538 0.146212 P\n0.874763 0.522335 0.646650 P\n0.793306 0.125274 0.489201 P\n0.794645 0.122482 0.988598 P\n0.707158 0.876939 0.237255 P\n0.706643 0.874439 0.738733 P\n0.622454 0.477846 0.397287 P\n0.624107 0.477593 0.895623 P\n0.525360 0.707628 0.061490 P\n0.520889 0.707035 0.562071 P\n0.474614 0.207380 0.188632 P\n0.477436 0.206739 0.687315 P\n0.375698 0.975030 0.354740 P\n0.374861 0.977503 0.853248 P\n0.290813 0.375720 0.012373 P\n0.293103 0.375977 0.510414 P\n0.207661 0.621301 0.262583 P\n0.206885 0.625145 0.760871 P\n0.124993 0.022100 0.603395 P\n0.122150 0.024733 0.102809 P\n0.025619 0.794369 0.438359 P\n0.020698 0.793105 0.937864 P\n0.991715 0.946382 0.116516 O\n0.987874 0.948126 0.613953 O\n0.983338 0.441946 0.334312 O\n0.986865 0.440131 0.836341 O\n0.952399 0.702174 0.385330 O\n0.952667 0.701605 0.886509 O\n0.949481 0.768112 0.005285 O\n0.945712 0.770700 0.504861 O\n0.940149 0.172713 0.493495 O\n0.939954 0.173503 0.993556 O\n0.900029 0.670518 0.126472 O\n0.897969 0.671677 0.625587 O\n0.829726 0.515253 0.220926 O\n0.827457 0.513261 0.720150 O\n0.827914 0.251222 0.301659 O\n0.828143 0.251098 0.801312 O\n0.796885 0.770962 0.273784 O\n0.798624 0.774574 0.774059 O\n0.768785 0.453154 0.101704 O\n0.774583 0.451867 0.600664 O\n0.767171 0.991011 0.026180 O\n0.771399 0.988109 0.525598 O\n0.751024 0.102532 0.414236 O\n0.750315 0.103522 0.914360 O\n0.747735 0.901060 0.164742 O\n0.748901 0.898153 0.664281 O\n0.729166 0.009895 0.277099 O\n0.728170 0.011816 0.775923 O\n0.730097 0.546176 0.350932 O\n0.726426 0.547935 0.851309 O\n0.702149 0.230112 0.023059 O\n0.701337 0.225830 0.523845 O\n0.670615 0.747569 0.049496 O\n0.672065 0.748983 0.551846 O\n0.673799 0.487228 0.469857 O\n0.668986 0.483948 0.970907 O\n0.603569 0.328718 0.375215 O\n0.602070 0.328283 0.875827 O\n0.558295 0.829922 0.242372 O\n0.559734 0.827547 0.743650 O\n0.554643 0.229044 0.254873 O\n0.551934 0.228155 0.756018 O\n0.547511 0.297024 0.135451 O\n0.548319 0.298658 0.637419 O\n0.515115 0.558439 0.084972 O\n0.513553 0.559870 0.586415 O\n0.511238 0.053979 0.363413 O\n0.512005 0.051766 0.864209 O\n0.488518 0.552272 0.886025 O\n0.490976 0.551842 0.383358 O\n0.485434 0.058576 0.164909 O\n0.487245 0.059893 0.663803 O\n0.452738 0.796859 0.114733 O\n0.452682 0.798248 0.613509 O\n0.450042 0.731826 0.494651 O\n0.445878 0.729166 0.995125 O\n0.442273 0.331304 0.008082 O\n0.440330 0.327359 0.506677 O\n0.397896 0.828351 0.874648 O\n0.402031 0.829298 0.373220 O\n0.331535 0.984278 0.278877 O\n0.327577 0.986757 0.779889 O\n0.329709 0.247714 0.200539 O\n0.328532 0.248897 0.699142 O\n0.296566 0.730549 0.226625 O\n0.298736 0.725661 0.726126 O\n0.274836 0.047988 0.899395 O\n0.273680 0.048748 0.398257 O\n0.268308 0.510423 0.474664 O\n0.272667 0.511029 0.973303 O\n0.253388 0.401899 0.085407 O\n0.251182 0.396330 0.585973 O\n0.247350 0.599961 0.335268 O\n0.248893 0.602275 0.835774 O\n0.231837 0.491712 0.222865 O\n0.228508 0.487977 0.724309 O\n0.230917 0.953476 0.148786 O\n0.225575 0.952142 0.649291 O\n0.201581 0.272965 0.476312 O\n0.203286 0.273663 0.975565 O\n0.169953 0.752272 0.450570 O\n0.171738 0.751070 0.948186 O\n0.173955 0.011680 0.030044 O\n0.172342 0.013129 0.529965 O\n0.099610 0.170022 0.123931 O\n0.102151 0.171584 0.624516 O\n0.058143 0.669801 0.257732 O\n0.060026 0.672581 0.756451 O\n0.051134 0.268975 0.244846 O\n0.051416 0.271509 0.744035 O\n0.047081 0.202880 0.363819 O\n0.047824 0.201415 0.862911 O\n0.011459 0.940013 0.413145 O\n0.013350 0.940221 0.913697 O\n0.007959 0.446194 0.133891 O\n0.011774 0.448487 0.635859 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Ti",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-K-O-P-Ti",
"density": 3.128934716724535,
"density_atomic": 0.07732939348105422,
"volume": 1965.6173824412597,
"volume_molar": 7.787647735107908,
"formula_full": "K16 Ti8 Cr8 P24 O96",
"formula_reduced": "K2TiCr(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1193.93728357,
"energy_per_atom": -7.854850549802632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1111.99328357,
"band_gap": 2.3967,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9995034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.888000Z",
"spacegroup": 1
},
{
"id": "mp-1017186",
"created_at": "2022-09-04T14:41:02.374795Z",
"structure_string": "Mg12 Cd2 Sb2\n1.0\n5.311131 0.000000 0.000000\n0.000000 6.477272 0.000000\n0.000000 0.000000 10.774904\nMg Cd Sb\n12 2 2\ndirect\n0.000000 0.249460 0.583712 Mg\n0.000000 0.750540 0.583712 Mg\n0.500000 0.251473 0.416759 Mg\n0.500000 0.748527 0.416759 Mg\n0.500000 0.000000 0.666901 Mg\n0.500000 0.000000 0.166118 Mg\n0.000000 0.749460 0.083712 Mg\n0.000000 0.250540 0.083712 Mg\n0.500000 0.751473 0.916759 Mg\n0.500000 0.248527 0.916759 Mg\n0.500000 0.500000 0.166901 Mg\n0.500000 0.500000 0.666118 Mg\n0.000000 0.000000 0.832724 Cd\n0.000000 0.500000 0.332724 Cd\n0.000000 0.000000 0.333318 Sb\n0.000000 0.500000 0.833318 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"Sb"
],
"chemical_system": "Cd-Mg-Sb",
"density": 3.4046406089296624,
"density_atomic": 0.043164570601176344,
"volume": 370.67436967770874,
"volume_molar": 13.951582689521485,
"formula_full": "Mg12 Cd2 Sb2",
"formula_reduced": "Mg6CdSb",
"formula_anonymous": "ABC6",
"energy": -30.66295991,
"energy_per_atom": -1.916434994375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.27895991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.711000Z",
"spacegroup": 38
}
]
}