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{
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{
"id": "mp-972461",
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},
{
"id": "mp-1520703",
"created_at": "2022-09-04T14:48:05.334930Z",
"structure_string": "Sr4 Ca4 Gd4 Bi4 O24\n1.0\n8.539442 0.000000 0.000000\n0.000000 8.540374 0.000000\n0.000000 0.000000 8.526317\nSr Ca Gd Bi O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.249726 0.252107 0.250273 Gd\n0.750274 0.747893 0.250273 Gd\n0.750274 0.252107 0.749727 Gd\n0.249726 0.747893 0.749727 Gd\n0.750515 0.747625 0.749770 Bi\n0.249485 0.252375 0.749770 Bi\n0.249485 0.747625 0.250230 Bi\n0.750515 0.252375 0.250230 Bi\n0.992605 0.201252 0.284670 O\n0.007395 0.798748 0.284670 O\n0.007395 0.201252 0.715330 O\n0.992605 0.798748 0.715330 O\n0.287225 0.991556 0.204207 O\n0.287225 0.008444 0.795793 O\n0.712775 0.008444 0.204207 O\n0.712775 0.991556 0.795793 O\n0.201709 0.287288 0.992613 O\n0.798291 0.287288 0.007387 O\n0.201709 0.712712 0.007387 O\n0.798291 0.712712 0.992613 O\n0.508878 0.309236 0.205586 O\n0.491122 0.690764 0.205586 O\n0.491122 0.309236 0.794414 O\n0.508878 0.690764 0.794414 O\n0.203220 0.507721 0.307371 O\n0.203220 0.492279 0.692629 O\n0.796780 0.492279 0.307371 O\n0.796780 0.507721 0.692629 O\n0.301416 0.214458 0.507913 O\n0.698584 0.214458 0.492087 O\n0.301416 0.785542 0.492087 O\n0.698584 0.785542 0.507913 O\n",
"nsites": 40,
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{
"id": "mp-773982",
"created_at": "2022-09-04T14:48:05.377315Z",
"structure_string": "Mg3 Fe4 O7\n1.0\n-1.529085 2.172741 10.721524\n1.529085 -2.172741 10.721524\n1.529085 2.172741 -10.721524\nMg Fe O\n3 4 7\ndirect\n0.641551 0.637736 0.996185 Mg\n0.500000 0.501538 0.001538 Mg\n0.358449 0.354634 0.996185 Mg\n0.927475 0.927950 0.000475 Fe\n0.072525 0.073000 0.000475 Fe\n0.783401 0.794898 0.011497 Fe\n0.216599 0.228096 0.011497 Fe\n0.000000 0.485830 0.485830 O\n0.855001 0.375151 0.520149 O\n0.710301 0.197458 0.487158 O\n0.428519 0.928672 0.500153 O\n0.571481 0.071634 0.500153 O\n0.144999 0.665148 0.520149 O\n0.289699 0.776857 0.487158 O\n",
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"density": 4.758418008980498,
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"volume": 142.48071999009323,
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"formula_full": "Mg3 Fe4 O7",
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{
"id": "mp-1246952",
"created_at": "2022-09-04T14:48:05.415630Z",
"structure_string": "Ge2 Pb2 N4\n1.0\n3.831638 0.000000 0.000000\n0.000000 3.831638 0.000000\n0.000000 0.000000 7.718205\nGe Pb N\n2 2 4\ndirect\n0.750000 0.750000 0.595604 Ge\n0.250000 0.250000 0.404396 Ge\n0.750000 0.750000 0.148884 Pb\n0.250000 0.250000 0.851116 Pb\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.750000 0.838198 N\n0.250000 0.250000 0.161802 N\n",
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"formula_full": "Ge2 Pb2 N4",
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{
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"structure_string": "Ce3 Mg1\n1.0\n-1.628095 3.017253 5.512474\n1.628095 -3.017253 5.512474\n1.628095 3.017253 -5.512474\nCe Mg\n3 1\ndirect\n0.152745 0.500000 0.652745 Ce\n0.255445 0.249943 0.005502 Ce\n0.755560 0.750057 0.005502 Ce\n0.669585 0.000000 0.669585 Mg\n",
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{
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"created_at": "2022-09-04T14:48:05.460302Z",
"structure_string": "Na8 Al6 Si6 Cl2 O24\n1.0\n8.970662 0.000000 0.000000\n0.000000 8.970662 0.000000\n0.000000 0.000000 8.970662\nNa Al Si Cl O\n8 6 6 2 24\ndirect\n0.322423 0.322423 0.677577 Na\n0.677577 0.322423 0.322423 Na\n0.677577 0.677577 0.677577 Na\n0.177577 0.177577 0.177577 Na\n0.177577 0.822423 0.822423 Na\n0.822423 0.822423 0.177577 Na\n0.322423 0.677577 0.322423 Na\n0.822423 0.177577 0.822423 Na\n0.500000 0.750000 0.000000 Al\n0.250000 0.000000 0.500000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.250000 0.000000 Al\n0.000000 0.500000 0.750000 Al\n0.750000 0.000000 0.500000 Al\n0.500000 0.000000 0.250000 Si\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.750000 0.500000 Si\n0.500000 0.000000 0.750000 Si\n0.750000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.360803 0.062457 0.649319 O\n0.860803 0.850681 0.437543 O\n0.649319 0.360803 0.062457 O\n0.437543 0.139197 0.149319 O\n0.139197 0.850681 0.562457 O\n0.062457 0.350681 0.639197 O\n0.639197 0.937543 0.649319 O\n0.139197 0.149319 0.437543 O\n0.562457 0.860803 0.149319 O\n0.649319 0.639197 0.937543 O\n0.360803 0.937543 0.350681 O\n0.149319 0.562457 0.860803 O\n0.350681 0.639197 0.062457 O\n0.149319 0.437543 0.139197 O\n0.062457 0.649319 0.360803 O\n0.562457 0.139197 0.850681 O\n0.937543 0.649319 0.639197 O\n0.860803 0.149319 0.562457 O\n0.850681 0.437543 0.860803 O\n0.937543 0.350681 0.360803 O\n0.850681 0.562457 0.139197 O\n0.350681 0.360803 0.937543 O\n0.639197 0.062457 0.350681 O\n0.437543 0.860803 0.850681 O\n",
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{
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"structure_string": "Li4 V4 F24\n1.0\n5.374704 0.000000 0.000000\n0.000000 5.047447 0.000000\n0.000000 0.189949 15.217010\nLi V F\n4 4 24\ndirect\n0.301651 0.775223 0.752447 Li\n0.198349 0.775223 0.252447 Li\n0.801651 0.224777 0.747553 Li\n0.698349 0.224777 0.247553 Li\n0.721710 0.742384 0.615145 V\n0.778290 0.742384 0.115145 V\n0.221710 0.257616 0.884855 V\n0.278290 0.257616 0.384855 V\n0.054186 0.970630 0.835313 F\n0.445814 0.970630 0.335313 F\n0.998872 0.907984 0.662058 F\n0.501128 0.907984 0.162058 F\n0.755865 0.890066 0.511254 F\n0.744135 0.890066 0.011254 F\n0.667217 0.590298 0.730166 F\n0.832783 0.590298 0.230166 F\n0.428430 0.603922 0.589007 F\n0.071570 0.603922 0.089007 F\n0.397858 0.544194 0.906860 F\n0.102142 0.544194 0.406860 F\n0.897858 0.455806 0.593140 F\n0.602142 0.455806 0.093140 F\n0.928430 0.396078 0.910993 F\n0.571570 0.396078 0.410993 F\n0.167217 0.409702 0.769834 F\n0.332783 0.409702 0.269834 F\n0.255865 0.109934 0.988746 F\n0.244135 0.109934 0.488746 F\n0.498872 0.092016 0.837942 F\n0.001128 0.092016 0.337942 F\n0.554186 0.029370 0.664687 F\n0.945814 0.029370 0.164687 F\n",
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{
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"created_at": "2022-09-04T14:48:05.532873Z",
"structure_string": "Ho6 Ga2 O12\n1.0\n4.431680 -5.557264 0.000000\n4.431680 5.557264 0.000000\n0.000000 0.000000 5.419914\nHo Ga O\n6 2 12\ndirect\n0.398395 0.601605 0.927553 Ho\n0.601605 0.398395 0.427553 Ho\n0.298762 0.088296 0.975956 Ho\n0.701238 0.911704 0.475956 Ho\n0.911704 0.701238 0.975956 Ho\n0.088296 0.298762 0.475956 Ho\n0.193397 0.806603 0.506483 Ga\n0.806603 0.193397 0.006483 Ga\n0.215370 0.784630 0.167439 O\n0.784630 0.215370 0.667439 O\n0.038891 0.961109 0.652437 O\n0.961109 0.038891 0.152437 O\n0.356609 0.322825 0.702384 O\n0.643391 0.677175 0.202384 O\n0.677175 0.643391 0.702384 O\n0.322825 0.356609 0.202384 O\n0.894018 0.423365 0.186575 O\n0.105982 0.576635 0.686575 O\n0.576635 0.105982 0.186575 O\n0.423365 0.894018 0.686575 O\n",
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{
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"structure_string": "Ho1 Ta1 Ru2\n1.0\n0.000000 3.266600 3.266600\n3.266600 0.000000 3.266600\n3.266600 3.266600 0.000000\nHo Ta Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "Ce8 P32 O96\n1.0\n15.106413 7.000430 0.000000\n-15.106413 7.000430 0.000000\n0.000000 0.014144 9.137812\nCe P O\n8 32 96\ndirect\n0.069459 0.930541 0.250000 Ce\n0.930541 0.069459 0.750000 Ce\n0.059521 0.420908 0.250365 Ce\n0.579092 0.940479 0.249635 Ce\n0.940479 0.579092 0.749635 Ce\n0.420908 0.059521 0.750365 Ce\n0.568151 0.431849 0.250000 Ce\n0.431849 0.568151 0.750000 Ce\n0.846902 0.364933 0.011942 P\n0.635067 0.153098 0.488058 P\n0.153098 0.635067 0.988058 P\n0.364933 0.846902 0.511942 P\n0.348094 0.865665 0.027449 P\n0.134335 0.651906 0.472551 P\n0.651907 0.134335 0.972551 P\n0.865665 0.348094 0.527449 P\n0.137157 0.150433 0.017050 P\n0.849567 0.862843 0.482950 P\n0.862843 0.849567 0.982950 P\n0.150433 0.137157 0.517050 P\n0.633027 0.655557 0.022126 P\n0.344443 0.366973 0.477874 P\n0.366973 0.344443 0.977874 P\n0.655557 0.633027 0.522126 P\n0.016476 0.330329 0.639865 P\n0.669671 0.983524 0.860135 P\n0.983524 0.669671 0.360135 P\n0.330329 0.016476 0.139865 P\n0.515541 0.829257 0.633449 P\n0.170743 0.484459 0.866551 P\n0.484459 0.170743 0.366551 P\n0.829257 0.515541 0.133449 P\n0.326521 0.516489 0.361880 P\n0.483511 0.673479 0.138120 P\n0.673479 0.483511 0.638120 P\n0.516489 0.326521 0.861880 P\n0.833453 0.015028 0.365151 P\n0.984972 0.166547 0.134849 P\n0.166547 0.984972 0.634849 P\n0.015028 0.833453 0.865151 P\n0.260358 0.741595 0.048352 O\n0.258405 0.739642 0.451648 O\n0.739642 0.258405 0.951648 O\n0.741595 0.260358 0.548352 O\n0.432157 0.080199 0.244109 O\n0.919801 0.567843 0.255891 O\n0.567843 0.919801 0.755891 O\n0.080199 0.432157 0.744109 O\n0.928509 0.071491 0.250000 O\n0.071491 0.928509 0.750000 O\n0.424598 0.575402 0.250000 O\n0.575402 0.424598 0.750000 O\n0.702929 0.597104 0.632681 O\n0.402896 0.297071 0.867319 O\n0.297071 0.402896 0.367319 O\n0.597104 0.702929 0.132681 O\n0.195565 0.097470 0.624738 O\n0.902530 0.804435 0.875262 O\n0.804435 0.902530 0.375262 O\n0.097470 0.195565 0.124738 O\n0.199208 0.597327 0.878163 O\n0.402673 0.800792 0.621837 O\n0.800792 0.402673 0.121837 O\n0.597327 0.199208 0.378163 O\n0.696983 0.095907 0.862372 O\n0.904093 0.303017 0.637628 O\n0.303017 0.904093 0.137628 O\n0.095907 0.696983 0.362372 O\n0.242481 0.259272 0.956579 O\n0.740728 0.757519 0.543421 O\n0.757519 0.740728 0.043421 O\n0.259272 0.242481 0.456579 O\n0.898405 0.438587 0.882622 O\n0.561413 0.101595 0.617378 O\n0.101595 0.561413 0.117378 O\n0.438587 0.898405 0.382622 O\n0.089579 0.655704 0.909187 O\n0.344296 0.910421 0.590813 O\n0.910421 0.344296 0.090813 O\n0.655704 0.089579 0.409187 O\n0.350151 0.900759 0.875002 O\n0.099241 0.649849 0.624998 O\n0.649849 0.099241 0.124998 O\n0.900759 0.350151 0.375002 O\n0.448148 0.894016 0.083933 O\n0.105984 0.551852 0.416067 O\n0.551852 0.105984 0.916067 O\n0.894016 0.448148 0.583933 O\n0.903735 0.937605 0.610781 O\n0.062395 0.096265 0.889219 O\n0.096265 0.062395 0.389219 O\n0.937605 0.903735 0.110781 O\n0.910073 0.840429 0.398879 O\n0.159571 0.089926 0.101121 O\n0.089926 0.159571 0.601121 O\n0.840429 0.910074 0.898879 O\n0.345537 0.399885 0.631520 O\n0.600115 0.654463 0.868480 O\n0.654463 0.600115 0.368480 O\n0.399885 0.345537 0.131520 O\n0.446376 0.399524 0.419395 O\n0.600476 0.553624 0.080605 O\n0.553624 0.600476 0.580605 O\n0.399524 0.446376 0.919395 O\n0.065158 0.360135 0.490557 O\n0.639865 0.934842 0.009443 O\n0.934842 0.639865 0.509443 O\n0.360135 0.065158 0.990557 O\n0.758721 0.000738 0.779746 O\n0.999262 0.241279 0.720254 O\n0.241279 0.999262 0.220254 O\n0.000738 0.758721 0.279746 O\n0.574082 0.871432 0.491613 O\n0.128568 0.425918 0.008387 O\n0.425918 0.128568 0.508387 O\n0.871432 0.574082 0.991613 O\n0.263577 0.502056 0.798694 O\n0.497944 0.736423 0.701306 O\n0.736423 0.497944 0.201306 O\n0.502056 0.263577 0.298694 O\n0.567973 0.362689 0.009324 O\n0.637311 0.432027 0.490676 O\n0.432027 0.637311 0.990676 O\n0.362689 0.567973 0.509324 O\n0.763374 0.498846 0.711907 O\n0.501154 0.236626 0.788093 O\n0.236626 0.501154 0.288093 O\n0.498846 0.763374 0.211907 O\n0.070580 0.870265 0.009743 O\n0.129735 0.929420 0.490257 O\n0.929420 0.129735 0.990257 O\n0.870265 0.070580 0.509743 O\n0.257332 0.002778 0.709334 O\n0.997222 0.742668 0.790666 O\n0.742668 0.997222 0.290666 O\n0.002778 0.257332 0.209334 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Ce-O-P",
"density": 3.134363104153208,
"density_atomic": 0.07036887741693587,
"volume": 1932.672581860294,
"volume_molar": 8.557960537467142,
"formula_full": "Ce8 P32 O96",
"formula_reduced": "Ce(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -1087.24951041,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1021.29751041,
"band_gap": 1.2397,
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"is_magnetic": false,
"total_magnetization": 0.0712478,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.690000Z",
"spacegroup": 15
},
{
"id": "mp-1036574",
"created_at": "2022-09-04T14:48:03.905008Z",
"structure_string": "Rb1 Mg14 Al1 O16\n1.0\n4.464978 0.000000 0.000000\n0.000000 8.541825 0.000000\n0.000000 0.000000 8.665847\nRb Mg Al O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.750236 0.000000 Mg\n0.500000 0.249764 0.000000 Mg\n0.500000 0.749313 0.500000 Mg\n0.500000 0.250687 0.500000 Mg\n0.500000 0.000000 0.750108 Mg\n0.500000 0.500000 0.745414 Mg\n0.500000 0.000000 0.249892 Mg\n0.500000 0.500000 0.254586 Mg\n0.000000 0.749594 0.744378 Mg\n0.000000 0.250406 0.744378 Mg\n0.000000 0.749594 0.255622 Mg\n0.000000 0.250406 0.255622 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.760939 O\n0.000000 0.500000 0.719816 O\n0.000000 0.000000 0.239061 O\n0.000000 0.500000 0.280184 O\n0.500000 0.751467 0.750676 O\n0.500000 0.248533 0.750676 O\n0.500000 0.751467 0.249324 O\n0.500000 0.248533 0.249324 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.791928 0.000000 O\n0.000000 0.208072 0.000000 O\n0.000000 0.760545 0.500000 O\n0.000000 0.239455 0.500000 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Al-Mg-O-Rb",
"density": 3.5607090469433618,
"density_atomic": 0.0968208672210105,
"volume": 330.50726479194225,
"volume_molar": 6.219878971186463,
"formula_full": "Rb1 Mg14 Al1 O16",
"formula_reduced": "RbMg14AlO16",
"formula_anonymous": "ABC14D16",
"energy": -196.93786733,
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"updated_at": "2021-11-28T01:38:20.598000Z",
"spacegroup": 47
}
]
}