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{
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"results": [
{
"id": "mp-6340",
"created_at": "2022-09-04T14:44:41.182874Z",
"structure_string": "Li2 Al2 Si4 O12\n1.0\n4.236365 4.810511 0.000000\n-4.236365 4.810511 0.000000\n0.000000 1.857558 4.937099\nLi Al Si O\n2 2 4 12\ndirect\n0.270500 0.729500 0.750000 Li\n0.729500 0.270500 0.250000 Li\n0.905470 0.094530 0.750000 Al\n0.094530 0.905470 0.250000 Al\n0.800044 0.613277 0.757977 Si\n0.386723 0.199956 0.742023 Si\n0.199956 0.386723 0.242023 Si\n0.613277 0.800044 0.257977 Si\n0.973872 0.807927 0.640959 O\n0.192073 0.026128 0.859041 O\n0.026128 0.192073 0.359041 O\n0.807927 0.973872 0.140959 O\n0.900391 0.367901 0.799850 O\n0.632099 0.099609 0.700150 O\n0.099609 0.632099 0.200150 O\n0.367901 0.900391 0.299850 O\n0.627464 0.662574 0.564831 O\n0.337426 0.372536 0.935169 O\n0.372536 0.337426 0.435169 O\n0.662574 0.627464 0.064831 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li2 Al2 Si4 O12",
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"updated_at": "2021-11-28T01:36:45.919000Z",
"spacegroup": 15
},
{
"id": "mp-19400",
"created_at": "2022-09-04T14:44:41.066577Z",
"structure_string": "Sr4 Ni2 W2 O12\n1.0\n1.636239 4.628199 2.834231\n-6.545115 -4.628065 5.668373\n4.908924 -0.000095 2.834229\nSr Ni W O\n4 2 2 12\ndirect\n0.124999 0.375001 0.125001 Sr\n0.624996 0.874992 0.624998 Sr\n0.375000 0.124999 0.374999 Sr\n0.875003 0.625009 0.875003 Sr\n0.250001 0.749999 0.250000 Ni\n0.750002 0.249998 0.749995 Ni\n0.999991 0.999974 0.999991 W\n0.500008 0.500026 0.500009 W\n0.136114 0.378709 0.621305 O\n0.636135 0.878720 0.121301 O\n0.878693 0.121291 0.363886 O\n0.378699 0.621280 0.863864 O\n0.621305 0.378709 0.136113 O\n0.121300 0.878720 0.636135 O\n0.621297 0.378707 0.621295 O\n0.121292 0.878717 0.121289 O\n0.363886 0.121292 0.878693 O\n0.863864 0.621281 0.378698 O\n0.878703 0.121294 0.878705 O\n0.378708 0.621283 0.378710 O\n",
"nsites": 20,
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"elements": [
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"Ni",
"W",
"O"
],
"chemical_system": "Ni-O-Sr-W",
"density": 6.624548499043094,
"density_atomic": 0.07764949116602558,
"volume": 257.567689107417,
"volume_molar": 7.75554439516392,
"formula_full": "Sr4 Ni2 W2 O12",
"formula_reduced": "Sr2NiWO6",
"formula_anonymous": "ABC2D6",
"energy": -155.36326467,
"energy_per_atom": -7.7681632335,
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"energy_uncorrected": -133.16126467,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:51.435000Z",
"spacegroup": 225
},
{
"id": "mp-40866",
"created_at": "2022-09-04T14:44:44.774577Z",
"structure_string": "Ca4 La4 Ti4 Mn4 O24\n1.0\n-5.564668 -5.673985 0.029521\n5.525402 0.000000 7.615779\n-5.564668 5.673985 0.029521\nCa La Ti Mn O\n4 4 4 4 24\ndirect\n0.106253 0.250932 0.654742 Ca\n0.606253 0.250932 0.154742 Ca\n0.904742 0.750932 0.856253 Ca\n0.404742 0.750932 0.356253 Ca\n0.600987 0.250028 0.640605 La\n0.100987 0.250028 0.140605 La\n0.390605 0.750028 0.850987 La\n0.890605 0.750028 0.350987 La\n0.249310 0.001188 0.750740 Ti\n0.749310 0.001188 0.250740 Ti\n0.000740 0.501188 0.999310 Ti\n0.500740 0.501188 0.499310 Ti\n0.499282 0.499297 0.999888 Mn\n0.249888 0.999297 0.249282 Mn\n0.999282 0.499297 0.499888 Mn\n0.749888 0.999297 0.749282 Mn\n0.572399 0.745367 0.095846 O\n0.072399 0.745367 0.595846 O\n0.845846 0.245367 0.822399 O\n0.345846 0.245367 0.322399 O\n0.026301 0.040478 0.809860 O\n0.526301 0.040478 0.309860 O\n0.059860 0.540478 0.776301 O\n0.559860 0.540478 0.276301 O\n0.219261 0.458091 0.016909 O\n0.719261 0.458091 0.516909 O\n0.266909 0.958091 0.969261 O\n0.766909 0.958091 0.469261 O\n0.229207 0.044042 0.532953 O\n0.729207 0.044042 0.032953 O\n0.282953 0.544042 0.479207 O\n0.782953 0.544042 0.979207 O\n0.436990 0.456389 0.720303 O\n0.936990 0.456389 0.220303 O\n0.470303 0.956389 0.686990 O\n0.970303 0.956389 0.186990 O\n0.659109 0.754187 0.679055 O\n0.159109 0.754187 0.179055 O\n0.929055 0.254187 0.409109 O\n0.429055 0.254187 0.909109 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O-Ti",
"density": 5.1977281967197735,
"density_atomic": 0.08285521629068901,
"volume": 482.7698458919486,
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"formula_full": "Ca4 La4 Ti4 Mn4 O24",
"formula_reduced": "CaLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -345.19600355,
"energy_per_atom": -8.62990008875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:45.924000Z",
"spacegroup": 7
},
{
"id": "mp-754438",
"created_at": "2022-09-04T14:44:23.562793Z",
"structure_string": "Na4 Ni4 O6\n1.0\n-0.000085 5.769132 -0.000082\n2.953027 -0.000119 5.292495\n5.822089 -0.000083 -0.163598\nNa Ni O\n4 4 6\ndirect\n0.657596 0.899040 0.239164 Na\n0.842430 0.399037 0.739178 Na\n0.157594 0.600958 0.260819 Na\n0.342397 0.100965 0.760825 Na\n0.867557 0.920875 0.736566 Ni\n0.632466 0.420827 0.236648 Ni\n0.367565 0.579125 0.763382 Ni\n0.132400 0.079132 0.263390 Ni\n0.500014 0.500009 0.499998 O\n0.999983 0.000012 0.999986 O\n0.081365 0.756759 0.594457 O\n0.418624 0.256758 0.094470 O\n0.581351 0.743247 0.905557 O\n0.918659 0.243257 0.405561 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 3.8878111658499566,
"density_atomic": 0.07753931846682527,
"volume": 180.55356013981236,
"volume_molar": 7.766563956293396,
"formula_full": "Na4 Ni4 O6",
"formula_reduced": "Na2Ni2O3",
"formula_anonymous": "A2B2C3",
"energy": -75.73866663,
"energy_per_atom": -5.409904759285714,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.618000Z",
"spacegroup": 14
},
{
"id": "mp-1032623",
"created_at": "2022-09-04T14:44:28.990436Z",
"structure_string": "Rb1 Y1 Mg6 O8\n1.0\n9.162303 -0.000000 -0.000000\n-0.000000 4.632946 0.000000\n0.000000 -0.000000 4.632946\nRb Y Mg O\n1 1 6 8\ndirect\n0.500000 -0.000000 0.000000 Rb\n0.000000 -0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268256 0.000000 0.500000 Mg\n0.731744 -0.000000 0.500000 Mg\n0.268256 0.500000 0.000000 Mg\n0.731744 0.500000 -0.000000 Mg\n0.232723 -0.000000 -0.000000 O\n0.767277 0.000000 0.000000 O\n0.248872 0.500000 0.500000 O\n0.751128 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Y",
"Mg",
"O"
],
"chemical_system": "Mg-O-Rb-Y",
"density": 3.7844320247171583,
"density_atomic": 0.08135811096302241,
"volume": 196.66139995890595,
"volume_molar": 7.402016453819937,
"formula_full": "Rb1 Y1 Mg6 O8",
"formula_reduced": "RbYMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -97.72174434,
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"band_gap": 3.575,
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"updated_at": "2021-11-28T01:36:42.814000Z",
"spacegroup": 123
},
{
"id": "mp-1040451",
"created_at": "2022-09-04T14:44:23.492114Z",
"structure_string": "Li20 Si3 P3 S23 Cl1\n1.0\n8.783112 0.000000 0.000000\n0.000000 8.776288 0.000000\n0.000000 0.066439 12.751370\nLi Si P S Cl\n20 3 3 23 1\ndirect\n0.235685 0.766158 0.300566 Li\n0.770279 0.225410 0.291377 Li\n0.727360 0.734383 0.781961 Li\n0.270631 0.267507 0.788468 Li\n0.764315 0.766158 0.300566 Li\n0.229721 0.225410 0.291377 Li\n0.272640 0.734383 0.781961 Li\n0.729369 0.267507 0.788468 Li\n0.500000 0.001480 0.932496 Li\n0.500000 0.000760 0.452288 Li\n0.000000 0.504996 0.558354 Li\n0.000000 0.491894 0.039038 Li\n0.745381 0.747963 0.010084 Li\n0.248247 0.254053 0.020441 Li\n0.248823 0.730676 0.541960 Li\n0.750205 0.274015 0.541789 Li\n0.751177 0.730676 0.541960 Li\n0.249795 0.274015 0.541789 Li\n0.254619 0.747963 0.010084 Li\n0.751753 0.254053 0.020441 Li\n0.000000 0.499446 0.805315 Si\n0.000000 0.486193 0.317864 Si\n0.500000 0.001201 0.692696 Si\n0.500000 0.998481 0.186726 P\n0.000000 0.999670 0.499571 P\n0.500000 0.502003 0.006334 P\n0.805405 0.997531 0.408162 S\n0.194595 0.997531 0.408162 S\n0.500000 0.693853 0.910877 S\n0.500000 0.307238 0.915613 S\n0.307653 0.502543 0.096780 S\n0.692347 0.502543 0.096780 S\n0.000000 0.811064 0.594676 S\n0.000000 0.190935 0.590309 S\n0.696925 0.997547 0.097154 S\n0.303075 0.997547 0.097154 S\n0.500000 0.797806 0.598117 S\n0.500000 0.202304 0.595034 S\n0.204227 0.504681 0.403490 S\n0.795773 0.504681 0.403490 S\n0.000000 0.698563 0.904228 S\n0.000000 0.296873 0.902343 S\n0.302208 0.001042 0.789252 S\n0.697792 0.001042 0.789252 S\n0.500000 0.191367 0.276154 S\n0.500000 0.806353 0.278810 S\n0.803132 0.499784 0.705089 S\n0.196868 0.499784 0.705089 S\n0.000000 0.311400 0.207186 S\n0.000000 0.699529 0.217245 Cl\n",
"nsites": 50,
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"elements": [
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"Si",
"P",
"S",
"Cl"
],
"chemical_system": "Cl-Li-P-S-Si",
"density": 1.8396670132677393,
"density_atomic": 0.05086907838612863,
"volume": 982.9153895902779,
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"formula_full": "Li20 Si3 P3 S23 Cl1",
"formula_reduced": "Li20Si3P3S23Cl",
"formula_anonymous": "AB3C3D20E23",
"energy": -231.442072,
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"updated_at": "2021-11-28T01:36:39.576000Z",
"spacegroup": 6
},
{
"id": "mp-1818",
"created_at": "2022-09-04T14:44:29.012162Z",
"structure_string": "Si1 F4\n1.0\n-2.796481 2.796481 2.796481\n2.796481 -2.796481 2.796481\n2.796481 2.796481 -2.796481\nSi F\n1 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.673408 0.673408 0.673408 F\n0.000000 0.000000 0.326592 F\n0.326592 0.000000 0.000000 F\n0.000000 0.326592 0.000000 F\n",
"nsites": 5,
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"elements": [
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],
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"volume": 87.47734838662141,
"volume_molar": 10.536018105915863,
"formula_full": "Si1 F4",
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"formula_anonymous": "AB4",
"energy": -30.4436101,
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"updated_at": "2021-11-28T01:36:42.079000Z",
"spacegroup": 217
},
{
"id": "mp-30023",
"created_at": "2022-09-04T14:44:23.696746Z",
"structure_string": "Ba2 Al4 Cl16\n1.0\n7.236809 0.000000 0.000000\n0.000000 8.153187 0.000000\n0.000000 2.421146 12.571335\nBa Al Cl\n2 4 16\ndirect\n0.852315 0.500000 0.750000 Ba\n0.147685 0.500000 0.250000 Ba\n0.274045 0.700287 0.558938 Al\n0.725955 0.700287 0.058938 Al\n0.725955 0.299713 0.441062 Al\n0.274045 0.299713 0.941062 Al\n0.797120 0.438017 0.103448 Cl\n0.797120 0.561983 0.396552 Cl\n0.277612 0.773058 0.387698 Cl\n0.277612 0.226942 0.112302 Cl\n0.722388 0.226942 0.612302 Cl\n0.722388 0.773058 0.887698 Cl\n0.063514 0.832687 0.629059 Cl\n0.063514 0.167313 0.870941 Cl\n0.936486 0.167313 0.370941 Cl\n0.936486 0.832687 0.129059 Cl\n0.544016 0.747183 0.618859 Cl\n0.544016 0.252817 0.881141 Cl\n0.455984 0.252817 0.381141 Cl\n0.455984 0.747183 0.118859 Cl\n0.202880 0.438017 0.603448 Cl\n0.202880 0.561983 0.896552 Cl\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Al-Ba-Cl",
"density": 2.1263669950406454,
"density_atomic": 0.029659700918160198,
"volume": 741.7471963289328,
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"formula_full": "Ba2 Al4 Cl16",
"formula_reduced": "Ba(AlCl4)2",
"formula_anonymous": "AB2C8",
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{
"id": "mp-1244916",
"created_at": "2022-09-04T14:44:23.526199Z",
"structure_string": "Ga50 N50\n1.0\n11.759490 -0.027409 -0.214551\n-0.036115 11.526459 -0.307648\n-0.209945 -0.328833 11.579214\nGa N\n50 50\ndirect\n0.746269 0.987452 0.431736 Ga\n0.284046 0.220641 0.397684 Ga\n0.979676 0.221870 0.685236 Ga\n0.646544 0.716367 0.411997 Ga\n0.419663 0.393070 0.169302 Ga\n0.824127 0.679018 0.666780 Ga\n0.696629 0.781163 0.937945 Ga\n0.858793 0.664437 0.449599 Ga\n0.658849 0.360914 0.334589 Ga\n0.158229 0.448797 0.962543 Ga\n0.919320 0.018910 0.746997 Ga\n0.202092 0.902400 0.127482 Ga\n0.659894 0.519984 0.524000 Ga\n0.700257 0.372302 0.044382 Ga\n0.095007 0.518214 0.373805 Ga\n0.281234 0.569799 0.757037 Ga\n0.811019 0.102016 0.196200 Ga\n0.637879 0.567916 0.163694 Ga\n0.881881 0.627480 0.113190 Ga\n0.080250 0.925345 0.853656 Ga\n0.070892 0.025429 0.341797 Ga\n0.360430 0.538245 0.029638 Ga\n0.893052 0.401231 0.269475 Ga\n0.442389 0.764196 0.181657 Ga\n0.122076 0.569110 0.606009 Ga\n0.423055 0.061352 0.469176 Ga\n0.329806 0.110567 0.185266 Ga\n0.988599 0.788598 0.350938 Ga\n0.105755 0.805603 0.575989 Ga\n0.754514 0.206086 0.808854 Ga\n0.166450 0.345482 0.159780 Ga\n0.571937 0.641367 0.698437 Ga\n0.397121 0.767507 0.873033 Ga\n0.197600 0.710512 0.941132 Ga\n0.571603 0.888025 0.519968 Ga\n0.290788 0.968218 0.890911 Ga\n0.669504 0.916882 0.716776 Ga\n0.542102 0.639393 0.983345 Ga\n0.326280 0.801685 0.623442 Ga\n0.975400 0.846064 0.101526 Ga\n0.729533 0.064679 0.992583 Ga\n0.705919 0.849326 0.171387 Ga\n0.071638 0.243380 0.406863 Ga\n0.023613 0.416849 0.792405 Ga\n0.473269 0.909359 0.040247 Ga\n0.165787 0.646758 0.213346 Ga\n0.835148 0.186982 0.443428 Ga\n0.277897 0.880345 0.373227 Ga\n0.935271 0.446849 0.556172 Ga\n0.803081 0.412699 0.771304 Ga\n0.392127 0.526868 0.367038 N\n0.920510 0.597351 0.897283 N\n0.640365 0.222743 0.629546 N\n0.956016 0.276854 0.526685 N\n0.120108 0.875434 0.420938 N\n0.200867 0.596605 0.056745 N\n0.057178 0.356737 0.283056 N\n0.792640 0.498768 0.634392 N\n0.490399 0.055921 0.769878 N\n0.673225 0.459056 0.878270 N\n0.922139 0.513543 0.402811 N\n0.606332 0.721134 0.245602 N\n0.451183 0.208841 0.972585 N\n0.818857 0.774800 0.063345 N\n0.303966 0.471638 0.881731 N\n0.476466 0.296104 0.944352 N\n0.576039 0.140952 0.300293 N\n0.895826 0.922286 0.501700 N\n0.315438 0.273567 0.229353 N\n0.805395 0.487124 0.142961 N\n0.233808 0.254287 0.795397 N\n0.246104 0.192831 0.866511 N\n0.377192 0.374362 0.620962 N\n0.006504 0.709251 0.196436 N\n0.151887 0.110321 0.604834 N\n0.281541 0.781077 0.230205 N\n0.699359 0.757499 0.766455 N\n0.397325 0.889390 0.504291 N\n0.228478 0.056995 0.627721 N\n0.028066 0.142307 0.974056 N\n0.941881 0.914511 0.596079 N\n0.098491 0.835915 0.988195 N\n0.451960 0.126363 0.718092 N\n0.797332 0.262353 0.297229 N\n0.302514 0.044673 0.329839 N\n0.062618 0.969384 0.184667 N\n0.602423 0.532855 0.852053 N\n0.979759 0.207980 0.026956 N\n0.918500 0.675377 0.838313 N\n0.764399 0.031886 0.814054 N\n0.776423 0.962725 0.272937 N\n0.388881 0.580273 0.450417 N\n0.671095 0.236142 0.539238 N\n0.323664 0.999208 0.060929 N\n0.587080 0.403151 0.186020 N\n0.411129 0.689520 0.718682 N\n0.636287 0.927980 0.024741 N\n0.527976 0.120017 0.214996 N\n0.471379 0.385858 0.633585 N\n0.711082 0.226943 0.963898 N\n",
"nsites": 100,
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"elements": [
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],
"chemical_system": "Ga-N",
"density": 4.434173051437627,
"density_atomic": 0.06378433048054434,
"volume": 1567.7831725536769,
"volume_molar": 9.44141094627761,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -568.99812542,
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"energy_above_hull": null,
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"energy_uncorrected": -550.94812542,
"band_gap": 0.0283999999999999,
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"updated_at": "2021-11-28T01:36:40.623000Z",
"spacegroup": 1
},
{
"id": "mp-1110789",
"created_at": "2022-09-04T14:44:29.011459Z",
"structure_string": "Rb2 Nd1 Ag1 F6\n1.0\n0.000000 4.734949 4.734949\n4.734949 0.000000 4.734949\n4.734949 4.734949 0.000000\nRb Nd Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.740038 0.259962 0.259962 F\n0.259962 0.259962 0.740038 F\n0.259962 0.740038 0.740038 F\n0.259962 0.740038 0.259962 F\n0.740038 0.259962 0.740038 F\n0.740038 0.740038 0.259962 F\n",
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"elements": [
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"Ag",
"F"
],
"chemical_system": "Ag-F-Nd-Rb",
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"density_atomic": 0.04710034492491351,
"volume": 212.3126702350442,
"volume_molar": 12.785767852868986,
"formula_full": "Rb2 Nd1 Ag1 F6",
"formula_reduced": "Rb2NdAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.36339641,
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"updated_at": "2021-11-28T01:36:41.752000Z",
"spacegroup": 225
},
{
"id": "mp-15661",
"created_at": "2022-09-04T14:44:29.453258Z",
"structure_string": "Sc8 C6\n1.0\n-3.613190 3.613190 3.613190\n3.613190 -3.613190 3.613190\n3.613190 3.613190 -3.613190\nSc C\n8 6\ndirect\n0.500000 0.000000 0.401432 Sc\n0.598568 0.598568 0.598568 Sc\n0.000000 0.401432 0.500000 Sc\n0.401432 0.500000 0.000000 Sc\n0.000000 0.901432 0.500000 Sc\n0.901432 0.500000 0.000000 Sc\n0.500000 0.000000 0.901432 Sc\n0.098568 0.098568 0.098568 Sc\n0.875000 0.125000 0.750000 C\n0.375000 0.250000 0.625000 C\n0.125000 0.750000 0.875000 C\n0.750000 0.875000 0.125000 C\n0.250000 0.625000 0.375000 C\n0.625000 0.375000 0.250000 C\n",
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],
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},
{
"id": "mp-1517045",
"created_at": "2022-09-04T14:44:28.678733Z",
"structure_string": "K1 Ca1 Y1 Se1 O6\n1.0\n0.000000 -4.032950 -4.032950\n4.032950 0.000000 -4.032950\n4.032950 -4.032950 0.000000\nK Ca Y Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 -0.000000 0.000000 Se\n0.774122 0.225878 0.225878 O\n0.225878 0.774122 0.774122 O\n0.774122 0.225878 0.774122 O\n0.225878 0.774122 0.225878 O\n0.774122 0.774122 0.225878 O\n0.225878 0.225878 0.774122 O\n",
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"O"
],
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"density": 4.342036967017299,
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"volume": 131.1893284077947,
"volume_molar": 7.900406018816064,
"formula_full": "K1 Ca1 Y1 Se1 O6",
"formula_reduced": "KCaYSeO6",
"formula_anonymous": "ABCDE6",
"energy": -66.67595147,
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"updated_at": "2021-11-28T01:36:35.303000Z",
"spacegroup": 216
}
]
}