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{
"id": "mp-645159",
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"structure_string": "Fe4 Bi4 O12\n1.0\n5.482234 -0.000001 0.000005\n-0.000001 5.729905 0.000000\n0.000007 0.000001 7.864368\nFe Bi O\n4 4 12\ndirect\n0.499980 0.999984 0.000015 Fe\n0.999999 0.500016 0.499998 Fe\n0.500012 0.999998 0.500007 Fe\n0.999989 0.499989 0.999993 Fe\n0.489253 0.447110 0.750000 Bi\n0.989253 0.052891 0.250000 Bi\n0.510749 0.552889 0.249999 Bi\n0.010749 0.947112 0.749999 Bi\n0.402689 0.970444 0.250001 O\n0.597314 0.029558 0.749999 O\n0.902690 0.529557 0.750000 O\n0.097313 0.470444 0.249998 O\n0.305148 0.699188 0.547308 O\n0.194855 0.199187 0.952690 O\n0.694852 0.300813 0.047307 O\n0.805150 0.800814 0.452691 O\n0.305148 0.699187 0.952691 O\n0.694856 0.300815 0.452690 O\n0.194853 0.199189 0.547308 O\n0.805147 0.800814 0.047308 O\n",
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{
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"formula_full": "Ba1 Mg14 C1",
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"updated_at": "2021-11-28T01:36:02.115000Z",
"spacegroup": 187
},
{
"id": "mp-1234212",
"created_at": "2022-09-04T14:44:17.408500Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.138896 -0.005473 0.006394\n-0.007022 8.876155 -1.206394\n0.007022 0.176626 8.956022\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.309297 0.879568 0.602457 Ba\n0.690703 0.602457 0.879568 Ba\n0.262465 0.402647 0.180695 Ba\n0.762284 0.106994 0.913805 Ba\n0.237716 0.913805 0.106994 Ba\n0.737535 0.180695 0.402647 Ba\n1.000000 0.590461 0.590461 Mg\n0.267163 0.287716 0.716398 Sc\n0.732837 0.716398 0.287716 Sc\n0.376010 0.492961 0.526231 C\n0.623990 0.526231 0.492961 C\n0.243279 0.584126 0.446330 O\n0.684729 0.681554 0.520959 O\n0.315271 0.520959 0.681554 O\n0.334646 0.338585 0.486578 O\n0.756721 0.446330 0.584126 O\n0.665354 0.486578 0.338585 O\n0.500000 0.151146 0.151146 F\n0.195936 0.093536 0.864204 F\n0.804064 0.864204 0.093536 F\n0.500000 0.859680 0.859680 F\n0.527482 0.132499 0.660775 F\n0.472518 0.660775 0.132499 F\n0.012245 0.371591 0.853485 F\n0.478122 0.346349 0.903196 F\n0.053421 0.137704 0.600637 F\n0.987755 0.853485 0.371591 F\n0.000000 0.754432 0.754432 F\n0.000000 0.169846 0.169846 F\n0.946579 0.600637 0.137704 F\n0.521878 0.903196 0.346349 F\n",
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],
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"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
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"energy": -211.8262347,
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"spacegroup": 5
},
{
"id": "mp-1031296",
"created_at": "2022-09-04T14:44:23.647491Z",
"structure_string": "K1 Na1 Mg6 O7\n1.0\n8.235840 -0.000000 0.000000\n0.000000 4.635152 0.000000\n0.000000 0.000000 4.635152\nK Na Mg O\n1 1 6 7\ndirect\n0.032316 -0.000000 -0.000000 K\n0.498291 -0.000000 -0.000000 Na\n0.995228 0.500000 0.500000 Mg\n0.498702 0.500000 0.500000 Mg\n0.247869 -0.000000 0.500000 Mg\n0.750288 -0.000000 0.500000 Mg\n0.247869 0.500000 0.000000 Mg\n0.750288 0.500000 -0.000000 Mg\n0.750892 0.000000 -0.000000 O\n0.246984 0.500000 0.500000 O\n0.746714 0.500000 0.500000 O\n0.010386 0.000000 0.500000 O\n0.481893 0.000000 0.500000 O\n0.010386 0.500000 0.000000 O\n0.481893 0.500000 -0.000000 O\n",
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"elements": [
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],
"chemical_system": "K-Mg-Na-O",
"density": 3.002246202529952,
"density_atomic": 0.08477257929493517,
"volume": 176.9440086022744,
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"formula_full": "K1 Na1 Mg6 O7",
"formula_reduced": "KNaMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -81.16892222999999,
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"updated_at": "2021-11-28T01:36:38.290000Z",
"spacegroup": 99
},
{
"id": "mp-8880",
"created_at": "2022-09-04T14:43:07.951804Z",
"structure_string": "Al2 P2\n1.0\n1.942774 -3.364984 0.000000\n1.942774 3.364984 0.000000\n0.000000 0.000000 6.381572\nAl P\n2 2\ndirect\n0.333333 0.666667 0.000064 Al\n0.666667 0.333333 0.500064 Al\n0.333333 0.666667 0.374936 P\n0.666667 0.333333 0.874936 P\n",
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"formula_full": "Al2 P2",
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"energy": -20.73836861,
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"updated_at": "2021-11-28T01:36:00.792000Z",
"spacegroup": 186
},
{
"id": "mp-1046354",
"created_at": "2022-09-04T14:43:34.669843Z",
"structure_string": "Sr4 Mg4 Mn4 P8 O32\n1.0\n-1.465033 6.372920 -2.467493\n-10.911433 0.024420 2.195408\n3.971442 6.319500 5.933613\nSr Mg Mn P O\n4 4 4 8 32\ndirect\n0.752761 0.399929 0.049248 Sr\n0.752784 0.899912 0.049250 Sr\n0.247229 0.600080 0.950748 Sr\n0.247234 0.100079 0.950747 Sr\n0.730818 0.330423 0.653895 Mg\n0.730814 0.830426 0.653901 Mg\n0.269181 0.669572 0.346102 Mg\n0.269185 0.169576 0.346103 Mg\n0.278788 0.464360 0.558557 Mn\n0.721249 0.035623 0.441433 Mn\n0.278762 0.964372 0.558538 Mn\n0.721223 0.535662 0.441443 Mn\n0.191795 0.420530 0.228423 P\n0.191803 0.920529 0.228421 P\n0.808198 0.579469 0.771578 P\n0.808203 0.079469 0.771580 P\n0.721208 0.230383 0.300764 P\n0.721207 0.730376 0.300762 P\n0.278791 0.769625 0.699238 P\n0.278793 0.269615 0.699237 P\n0.655000 0.536260 0.891309 O\n0.655008 0.036257 0.891307 O\n0.344991 0.463743 0.108696 O\n0.344993 0.963744 0.108697 O\n0.263662 0.276515 0.209598 O\n0.263664 0.776519 0.209603 O\n0.736332 0.723482 0.790398 O\n0.736339 0.223485 0.790401 O\n0.027023 0.552781 0.778363 O\n0.027028 0.052774 0.778357 O\n0.972970 0.447224 0.221645 O\n0.972979 0.947221 0.221638 O\n0.423300 0.366844 0.695784 O\n0.423297 0.866848 0.695785 O\n0.576698 0.633153 0.304217 O\n0.576701 0.133153 0.304218 O\n0.174443 0.781959 0.576452 O\n0.174445 0.281959 0.576451 O\n0.825557 0.218039 0.423549 O\n0.825552 0.718040 0.423550 O\n0.127796 0.804563 0.865647 O\n0.127795 0.304559 0.865645 O\n0.872206 0.195441 0.134356 O\n0.872204 0.695435 0.134357 O\n0.184434 0.513311 0.390689 O\n0.184428 0.013312 0.390690 O\n0.815567 0.486688 0.609311 O\n0.815567 0.986687 0.609313 O\n0.587374 0.372128 0.359659 O\n0.587367 0.872125 0.359660 O\n0.412633 0.627873 0.640341 O\n0.412624 0.127871 0.640342 O\n",
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{
"id": "mp-686540",
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"structure_string": "Na6 Al4 P4 O16 F6\n1.0\n4.438742 -5.263191 0.000000\n4.438742 5.263191 0.000000\n0.000000 0.000000 8.856878\nNa Al P O F\n6 4 4 16 6\ndirect\n0.525371 0.525371 0.989147 Na\n0.761196 0.761196 0.221890 Na\n0.111342 0.111342 0.355629 Na\n0.238804 0.238804 0.721890 Na\n0.474629 0.474629 0.489147 Na\n0.888658 0.888658 0.855629 Na\n0.426125 0.066100 0.004450 Al\n0.066100 0.426125 0.004450 Al\n0.933900 0.573875 0.504450 Al\n0.573875 0.933900 0.504450 Al\n0.747617 0.251112 0.248395 P\n0.251112 0.747617 0.248395 P\n0.252383 0.748888 0.748395 P\n0.748888 0.252383 0.748395 P\n0.564717 0.242091 0.147741 O\n0.736627 0.063545 0.348466 O\n0.936865 0.258155 0.154099 O\n0.761812 0.439171 0.348123 O\n0.242091 0.564717 0.147741 O\n0.063545 0.736627 0.348466 O\n0.258155 0.936865 0.154099 O\n0.439171 0.761812 0.348123 O\n0.063135 0.741845 0.654099 O\n0.238188 0.560829 0.848123 O\n0.435283 0.757909 0.647741 O\n0.263373 0.936455 0.848466 O\n0.741845 0.063135 0.654099 O\n0.560829 0.238188 0.848123 O\n0.757909 0.435283 0.647741 O\n0.936455 0.263373 0.848466 O\n0.249795 0.249795 0.996090 F\n0.598792 0.887957 0.004461 F\n0.887957 0.598792 0.004461 F\n0.750205 0.750205 0.496090 F\n0.112043 0.401208 0.504461 F\n0.401208 0.112043 0.504461 F\n",
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},
{
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"structure_string": "Sr4 P44 H112 N36\n1.0\n0.000000 0.000000 -9.985881\n0.000000 -14.124910 0.000000\n-19.472406 0.000000 0.000000\nSr P H N\n4 44 112 36\ndirect\n0.066095 0.334613 0.180089 Sr\n0.566095 0.665387 0.819911 Sr\n0.566095 0.834613 0.319911 Sr\n0.066095 0.165387 0.680089 Sr\n0.454352 0.129590 0.809175 P\n0.954352 0.870409 0.190825 P\n0.954352 0.629591 0.690825 P\n0.454352 0.370410 0.309175 P\n0.754983 0.351510 0.955001 P\n0.254983 0.648490 0.044999 P\n0.254983 0.851510 0.544999 P\n0.754983 0.148490 0.455001 P\n0.536544 0.042503 0.890981 P\n0.036544 0.957497 0.109019 P\n0.036544 0.542503 0.609019 P\n0.536544 0.457497 0.390981 P\n0.429276 0.253146 0.967980 P\n0.929276 0.746854 0.032020 P\n0.929276 0.753146 0.532020 P\n0.429276 0.246854 0.467980 P\n0.403601 0.096409 0.973254 P\n0.903601 0.903591 0.026746 P\n0.903601 0.596409 0.526746 P\n0.403601 0.403591 0.473254 P\n0.735643 0.108238 0.917790 P\n0.235643 0.891762 0.082210 P\n0.235643 0.608238 0.582210 P\n0.735643 0.391762 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"updated_at": "2021-11-28T01:36:01.793000Z",
"spacegroup": 2
},
{
"id": "mp-1216049",
"created_at": "2022-09-04T14:46:31.200861Z",
"structure_string": "Y2 N2 O8\n1.0\n2.755692 -2.838152 0.000000\n2.755692 2.838152 0.000000\n0.000000 0.000000 10.095439\nY N O\n2 2 8\ndirect\n0.299031 0.200969 0.112820 Y\n0.799031 0.700969 0.887180 Y\n0.161004 0.338996 0.668213 N\n0.661004 0.838996 0.331787 N\n0.287873 0.712127 0.000000 O\n0.787873 0.212127 0.000000 O\n0.280485 0.219515 0.569105 O\n0.780485 0.719515 0.430895 O\n0.391499 0.712892 0.273229 O\n0.787108 0.108501 0.273229 O\n0.891499 0.212892 0.726771 O\n0.287108 0.608501 0.726771 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"N",
"O"
],
"chemical_system": "N-O-Y",
"density": 3.510268280212784,
"density_atomic": 0.07599057227895299,
"volume": 157.91432595018927,
"volume_molar": 7.924852490771338,
"formula_full": "Y2 N2 O8",
"formula_reduced": "YNO4",
"formula_anonymous": "ABC4",
"energy": -94.74202392,
"energy_per_atom": -7.8951686599999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.24602392,
"band_gap": 2.8333,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.705000Z",
"spacegroup": 39
}
]
}