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{
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{
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"formula_full": "Er4 Mn6 Ga2",
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{
"id": "mp-1103576",
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"structure_string": "Ho4 Ga4 Co4\n1.0\n4.409417 0.000000 0.000000\n0.000000 6.873946 0.000000\n0.000000 0.000000 6.970928\nHo Ga Co\n4 4 4\ndirect\n0.250000 0.304130 0.520687 Ho\n0.250000 0.195870 0.020687 Ho\n0.750000 0.695870 0.479313 Ho\n0.750000 0.804130 0.979313 Ho\n0.250000 0.895082 0.695055 Ga\n0.250000 0.604918 0.195055 Ga\n0.750000 0.104918 0.304945 Ga\n0.750000 0.395082 0.804945 Ga\n0.250000 0.937391 0.341867 Co\n0.250000 0.562609 0.841867 Co\n0.750000 0.062609 0.658133 Co\n0.750000 0.437391 0.158133 Co\n",
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{
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"structure_string": "Ba12 V8 N16\n1.0\n6.220334 0.000000 0.000000\n0.000000 10.384352 0.000000\n0.000000 0.000000 10.323873\nBa V N\n12 8 16\ndirect\n0.620866 0.157561 0.418853 Ba\n0.879134 0.842439 0.418853 Ba\n0.620866 0.342439 0.081147 Ba\n0.879134 0.657561 0.081147 Ba\n0.379134 0.842439 0.581147 Ba\n0.120866 0.157561 0.581147 Ba\n0.379134 0.657561 0.918853 Ba\n0.120866 0.342439 0.918853 Ba\n0.750000 0.500000 0.403516 Ba\n0.750000 0.000000 0.096484 Ba\n0.250000 0.500000 0.596484 Ba\n0.250000 0.000000 0.903516 Ba\n0.750000 0.500000 0.735897 V\n0.750000 0.000000 0.764103 V\n0.250000 0.500000 0.264103 V\n0.250000 0.000000 0.235897 V\n0.657960 0.250000 0.750000 V\n0.842040 0.750000 0.750000 V\n0.342040 0.750000 0.250000 V\n0.157960 0.250000 0.250000 V\n0.842972 0.353861 0.641639 N\n0.657028 0.646139 0.641639 N\n0.842972 0.146139 0.858361 N\n0.657028 0.853861 0.858361 N\n0.157028 0.646139 0.358361 N\n0.342972 0.353861 0.358361 N\n0.157028 0.853861 0.141639 N\n0.342972 0.146139 0.141639 N\n0.534652 0.411008 0.827280 N\n0.965348 0.588992 0.827280 N\n0.534652 0.088992 0.672720 N\n0.965348 0.911008 0.672720 N\n0.465348 0.588992 0.172720 N\n0.034652 0.411008 0.172720 N\n0.465348 0.911008 0.327280 N\n0.034652 0.088992 0.327280 N\n",
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"formula_full": "Ba12 V8 N16",
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"spacegroup": 52
},
{
"id": "mp-1018684",
"created_at": "2022-09-04T14:41:48.899224Z",
"structure_string": "Er2 Mg3 Ru1\n1.0\n3.358283 0.000000 0.000000\n0.000000 3.358283 0.000000\n0.000000 0.000000 12.496841\nEr Mg Ru\n2 3 1\ndirect\n0.500000 0.500000 0.868141 Er\n0.500000 0.500000 0.131859 Er\n0.000000 0.000000 0.664768 Mg\n0.000000 0.000000 0.335232 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ru\n",
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{
"id": "mp-15827",
"created_at": "2022-09-04T14:41:48.902202Z",
"structure_string": "Ho4 Ge4 Os2\n1.0\n2.148994 5.384095 0.000000\n-2.148994 5.384095 0.000000\n0.000000 4.761757 8.914423\nHo Ge Os\n4 4 2\ndirect\n0.183649 0.183649 0.884944 Ho\n0.995903 0.995903 0.674784 Ho\n0.816351 0.816351 0.115056 Ho\n0.004097 0.004097 0.325216 Ho\n0.512773 0.512773 0.124685 Ge\n0.642441 0.642441 0.438294 Ge\n0.487227 0.487227 0.875315 Ge\n0.357559 0.357559 0.561706 Ge\n0.270053 0.270053 0.367973 Os\n0.729947 0.729947 0.632027 Os\n",
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{
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"structure_string": "Mg1 Zn2 Ir1\n1.0\n0.000000 3.103892 3.103892\n3.103892 0.000000 3.103892\n3.103892 3.103892 0.000000\nMg Zn Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Ir\n",
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{
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{
"id": "mp-1228934",
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"structure_string": "Ba10 Pr5 Nb4 Sn1 O30\n1.0\n-6.197926 6.168990 0.012704\n-3.098151 -9.251449 -4.347707\n0.001889 -6.169132 8.711555\nBa Pr Nb Sn O\n10 5 4 1 30\ndirect\n0.648159 0.699324 0.099585 Ba\n0.849079 0.298468 0.897923 Ba\n0.246061 0.497577 0.499536 Ba\n0.450898 0.099344 0.301333 Ba\n0.047023 0.901059 0.699025 Ba\n0.752977 0.498941 0.500975 Ba\n0.950921 0.101532 0.302077 Ba\n0.349102 0.300656 0.898667 Ba\n0.553939 0.902423 0.700464 Ba\n0.151841 0.700676 0.100415 Ba\n0.799395 0.399834 0.199191 Pr\n0.000605 0.000166 0.000809 Pr\n0.400000 0.200000 0.600000 Pr\n0.599846 0.799319 0.400487 Pr\n0.200154 0.600681 0.799513 Pr\n0.300033 0.400010 0.199976 Nb\n0.700289 0.600044 0.800286 Nb\n0.099711 0.799956 0.399714 Nb\n0.499967 0.999990 0.000024 Nb\n0.900000 0.200000 0.600000 Sn\n0.924629 0.611398 0.777470 O\n0.130923 0.211016 0.576772 O\n0.523633 0.411171 0.176020 O\n0.723849 0.009305 0.978141 O\n0.322766 0.809542 0.375929 O\n0.569367 0.404799 0.731073 O\n0.763605 0.998753 0.527384 O\n0.168983 0.204840 0.130888 O\n0.369043 0.804277 0.931344 O\n0.968106 0.604593 0.329432 O\n0.477234 0.590458 0.824071 O\n0.669077 0.188984 0.623228 O\n0.076151 0.390695 0.221859 O\n0.276367 0.988829 0.023980 O\n0.875371 0.788602 0.422530 O\n0.831894 0.795407 0.870568 O\n0.036395 0.401247 0.672616 O\n0.430957 0.595723 0.268656 O\n0.631017 0.195160 0.069112 O\n0.230633 0.995201 0.468927 O\n0.809577 0.273258 0.399428 O\n0.211075 0.471333 0.005523 O\n0.610293 0.669745 0.605668 O\n0.009766 0.869452 0.205449 O\n0.410645 0.069351 0.805643 O\n0.990423 0.126742 0.800572 O\n0.389355 0.330649 0.394357 O\n0.790234 0.530548 0.994551 O\n0.189707 0.730255 0.594332 O\n0.588925 0.928667 0.194477 O\n",
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{
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{
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"structure_string": "Na12 Co4 O12\n1.0\n7.679333 0.000000 0.000000\n0.000000 6.095901 0.000000\n0.000000 6.018793 8.997514\nNa Co O\n12 4 12\ndirect\n0.731651 0.609749 0.273814 Na\n0.842516 0.959785 0.932676 Na\n0.968266 0.206237 0.539480 Na\n0.468266 0.793763 0.960520 Na\n0.231651 0.390251 0.226186 Na\n0.342516 0.040215 0.567324 Na\n0.657484 0.959785 0.432676 Na\n0.768349 0.609749 0.773814 Na\n0.531734 0.206237 0.039480 Na\n0.031734 0.793763 0.460520 Na\n0.157484 0.040215 0.067324 Na\n0.268349 0.390251 0.726186 Na\n0.649939 0.282479 0.646089 Co\n0.149939 0.717521 0.853911 Co\n0.850061 0.282479 0.146089 Co\n0.350061 0.717521 0.353911 Co\n0.418974 0.754921 0.186016 O\n0.223393 0.444743 0.488512 O\n0.135487 0.984563 0.875122 O\n0.635487 0.015437 0.624878 O\n0.723393 0.555257 0.011488 O\n0.918974 0.245079 0.313984 O\n0.081026 0.754921 0.686016 O\n0.276607 0.444743 0.988512 O\n0.364513 0.984563 0.375122 O\n0.864513 0.015437 0.124878 O\n0.776607 0.555257 0.511488 O\n0.581026 0.245079 0.813984 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 2.7739123033949515,
"density_atomic": 0.0664774105964519,
"volume": 421.19570766636394,
"volume_molar": 9.058927996695195,
"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
"energy": -144.62268577,
"energy_per_atom": -5.165095920357143,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:35:30.503000Z",
"spacegroup": 14
},
{
"id": "mp-1225639",
"created_at": "2022-09-04T14:41:49.018174Z",
"structure_string": "Fe3 P6 H18 N3 O24\n1.0\n0.159429 7.199712 -0.453134\n-4.771095 3.540571 6.534103\n5.035414 3.621749 7.375461\nFe P H N O\n3 6 18 3 24\ndirect\n0.500000 0.500000 0.500000 Fe\n0.296737 0.279529 0.050591 Fe\n0.703263 0.720471 0.949409 Fe\n0.956398 0.560851 0.219245 P\n0.043602 0.439149 0.780755 P\n0.409610 0.874105 0.235669 P\n0.590390 0.125895 0.764331 P\n0.589851 0.343520 0.221118 P\n0.410149 0.656480 0.778882 P\n0.801781 0.784820 0.431377 H\n0.198219 0.215180 0.568623 H\n0.153600 0.203006 0.413333 H\n0.846400 0.796994 0.586667 H\n0.964707 0.205923 0.573312 H\n0.035293 0.794077 0.426688 H\n0.105902 0.739470 0.742348 H\n0.894098 0.260530 0.257652 H\n0.161502 0.029267 0.587852 H\n0.838498 0.970733 0.412148 H\n0.424880 0.960525 0.770758 H\n0.575120 0.039475 0.229242 H\n0.764940 0.460735 0.708216 H\n0.235060 0.539265 0.291784 H\n0.041777 0.126545 0.974600 H\n0.958223 0.873455 0.025400 H\n0.886852 0.070927 0.939760 H\n0.113148 0.929073 0.060240 H\n0.120093 0.163183 0.535373 N\n0.879907 0.836817 0.464627 N\n0.000000 0.000000 0.000000 N\n0.515881 0.759033 0.810633 O\n0.484119 0.240967 0.189367 O\n0.237292 0.447069 0.650884 O\n0.762708 0.552931 0.349116 O\n0.329982 0.734956 0.391055 O\n0.670018 0.265044 0.608945 O\n0.670416 0.483796 0.073195 O\n0.329584 0.516204 0.926805 O\n0.914386 0.706059 0.059313 O\n0.085614 0.293941 0.940687 O\n0.057465 0.379164 0.208602 O\n0.942535 0.620836 0.791398 O\n0.220593 0.796710 0.712514 O\n0.779407 0.203290 0.287486 O\n0.244668 0.044218 0.203360 O\n0.755332 0.955782 0.796640 O\n0.443552 0.412665 0.352289 O\n0.556448 0.587335 0.647711 O\n0.892622 0.376855 0.741399 O\n0.107378 0.623145 0.258601 O\n0.475837 0.813304 0.095536 O\n0.524163 0.186696 0.904464 O\n0.406253 0.089128 0.737363 O\n0.593747 0.910872 0.262637 O\n",
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"elements": [
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"P",
"H",
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"O"
],
"chemical_system": "Fe-H-N-O-P",
"density": 2.614480190676542,
"density_atomic": 0.10660683822507598,
"volume": 506.5341107480492,
"volume_molar": 5.648925397529965,
"formula_full": "Fe3 P6 H18 N3 O24",
"formula_reduced": "FeP2H6NO8",
"formula_anonymous": "ABC2D6E8",
"energy": -354.28870221,
"energy_per_atom": -6.560901892777777,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -329.94970221,
"band_gap": 2.0996,
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"is_magnetic": true,
"total_magnetization": 15.0007853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.043000Z",
"spacegroup": 2
}
]
}