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{
"id": "mp-1190676",
"created_at": "2022-09-04T14:48:22.280170Z",
"structure_string": "Al2 H12 Cl2 O8\n1.0\n-0.015485 0.000000 -5.223861\n7.262420 0.000000 0.278920\n-3.623467 -6.753168 2.472471\nAl H Cl O\n2 12 2 8\ndirect\n0.200005 0.950005 0.900009 Al\n0.799995 0.049995 0.099991 Al\n0.490054 0.323608 0.147696 H\n0.157642 0.824088 0.147696 H\n0.509946 0.676392 0.852304 H\n0.842358 0.175912 0.852304 H\n0.859271 0.587979 0.704284 H\n0.345013 0.116305 0.704284 H\n0.140729 0.412021 0.295716 H\n0.654987 0.883695 0.295716 H\n0.814194 0.685438 0.560739 H\n0.246545 0.875301 0.560739 H\n0.185806 0.314562 0.439261 H\n0.753455 0.124699 0.439261 H\n0.412369 0.662369 0.324739 Cl\n0.587631 0.337631 0.675261 Cl\n0.498579 0.177366 0.075371 O\n0.076791 0.898005 0.075371 O\n0.501421 0.822634 0.924629 O\n0.923209 0.101995 0.924629 O\n0.954893 0.684255 0.674498 O\n0.219605 0.990243 0.674498 O\n0.045107 0.315745 0.325502 O\n0.780395 0.009757 0.325502 O\n",
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{
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"spacegroup": 44
},
{
"id": "mp-530429",
"created_at": "2022-09-04T14:44:45.110183Z",
"structure_string": "Y4 Zr12 F60\n1.0\n8.216689 0.000000 0.000000\n-1.454503 8.092945 0.000000\n-2.910898 -3.488881 15.796974\nY Zr F\n4 12 60\ndirect\n0.323318 0.177326 0.874479 Y\n0.249307 0.677934 0.411179 Y\n0.750693 0.322066 0.588821 Y\n0.676682 0.822674 0.125521 Y\n0.248395 0.676656 0.912385 Zr\n0.176693 0.748776 0.662335 Zr\n0.250070 0.249379 0.623998 Zr\n0.175995 0.750272 0.160847 Zr\n0.323398 0.177365 0.374395 Zr\n0.251206 0.250414 0.125344 Zr\n0.748794 0.749586 0.874656 Zr\n0.676602 0.822635 0.625605 Zr\n0.824005 0.249728 0.839153 Zr\n0.749930 0.750621 0.376002 Zr\n0.823307 0.251224 0.337665 Zr\n0.751605 0.323344 0.087615 Zr\n0.006108 0.774063 0.887364 F\n0.035277 0.466103 0.879124 F\n0.038534 0.153032 0.840081 F\n0.004158 0.781632 0.389239 F\n0.187307 0.651607 0.778737 F\n0.244824 0.953865 0.763199 F\n0.026677 0.454720 0.368350 F\n0.312999 0.935151 0.923917 F\n0.218413 0.221986 0.998664 F\n0.223378 0.992611 0.611436 F\n0.150543 0.686092 0.532928 F\n0.053787 0.152790 0.342660 F\n0.345157 0.460325 0.908632 F\n0.276025 0.280213 0.751067 F\n0.277965 0.508409 0.639958 F\n0.177697 0.654649 0.267868 F\n0.251983 0.967302 0.267931 F\n0.318164 0.960984 0.422563 F\n0.221343 0.225158 0.495515 F\n0.223161 0.993668 0.111237 F\n0.150401 0.685138 0.026470 F\n0.493937 0.723598 0.859927 F\n0.447302 0.813577 0.674213 F\n0.348138 0.436161 0.406705 F\n0.275831 0.275532 0.253863 F\n0.276445 0.506003 0.136697 F\n0.545166 0.252912 0.985949 F\n0.471492 0.752771 0.522609 F\n0.565470 0.183978 0.824947 F\n0.504719 0.276364 0.640243 F\n0.495281 0.723636 0.359757 F\n0.434530 0.816022 0.175053 F\n0.528508 0.247229 0.477391 F\n0.454834 0.747088 0.014051 F\n0.723555 0.493997 0.863303 F\n0.724169 0.724468 0.746137 F\n0.651862 0.563839 0.593295 F\n0.552698 0.186423 0.325787 F\n0.506063 0.276402 0.140073 F\n0.849599 0.314862 0.973530 F\n0.776839 0.006332 0.888763 F\n0.778657 0.774842 0.504485 F\n0.681836 0.039016 0.577437 F\n0.748017 0.032698 0.732069 F\n0.822303 0.345351 0.732132 F\n0.722035 0.491591 0.360042 F\n0.723975 0.719787 0.248933 F\n0.654843 0.539675 0.091368 F\n0.946213 0.847210 0.657340 F\n0.849457 0.313908 0.467072 F\n0.776622 0.007389 0.388564 F\n0.781587 0.778014 0.001336 F\n0.687001 0.064849 0.076083 F\n0.973323 0.545280 0.631650 F\n0.755176 0.046135 0.236801 F\n0.812693 0.348393 0.221263 F\n0.995842 0.218368 0.610761 F\n0.961466 0.846968 0.159919 F\n0.964723 0.533897 0.120876 F\n0.993892 0.225937 0.112636 F\n",
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"volume": 1050.4547315498658,
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"energy": -555.63608738,
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"updated_at": "2021-11-28T01:36:41.124000Z",
"spacegroup": 2
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{
"id": "mp-1189054",
"created_at": "2022-09-04T14:45:12.877090Z",
"structure_string": "Sr6 Ga4 As8\n1.0\n5.315848 6.825773 0.000000\n-5.315848 6.825773 0.000000\n0.000000 0.043756 6.892278\nSr Ga As\n6 4 8\ndirect\n0.749287 0.004021 0.964758 Sr\n0.995979 0.250713 0.535242 Sr\n0.250713 0.995979 0.035242 Sr\n0.004021 0.749287 0.464758 Sr\n0.599838 0.400162 0.250000 Sr\n0.400162 0.599838 0.750000 Sr\n0.582769 0.824805 0.417349 Ga\n0.175195 0.417231 0.082651 Ga\n0.417231 0.175195 0.582651 Ga\n0.824805 0.582769 0.917349 Ga\n0.709277 0.058796 0.476430 As\n0.941204 0.290723 0.023570 As\n0.290723 0.941204 0.523570 As\n0.058796 0.709277 0.976430 As\n0.570861 0.741556 0.071308 As\n0.258444 0.429139 0.428692 As\n0.429139 0.258444 0.928692 As\n0.741556 0.570861 0.571308 As\n",
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"volume": 500.16946814204044,
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"formula_full": "Sr6 Ga4 As8",
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{
"id": "mp-1080722",
"created_at": "2022-09-04T14:43:23.807631Z",
"structure_string": "Nd4 Cd2 Cu4\n1.0\n7.722122 0.000000 0.000000\n0.000000 7.722122 0.000000\n0.000000 0.000000 3.865112\nNd Cd Cu\n4 2 4\ndirect\n0.675516 0.175516 0.000000 Nd\n0.324484 0.824484 0.000000 Nd\n0.175516 0.324484 0.000000 Nd\n0.824484 0.675516 0.000000 Nd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.500000 Cd\n0.881837 0.381837 0.500000 Cu\n0.118163 0.618163 0.500000 Cu\n0.381837 0.118163 0.500000 Cu\n0.618163 0.881837 0.500000 Cu\n",
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"formula_full": "Nd4 Cd2 Cu4",
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{
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"structure_string": "Be2 Al2 H10\n1.0\n3.559709 3.011767 0.000000\n-3.559709 3.011767 0.000000\n0.000000 2.806692 5.648099\nBe Al H\n2 2 10\ndirect\n0.669505 0.330495 0.250000 Be\n0.330495 0.669505 0.750000 Be\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.737550 0.642204 0.090071 H\n0.357796 0.262450 0.409929 H\n0.262450 0.357796 0.909929 H\n0.642204 0.737550 0.590071 H\n0.092199 0.907801 0.250000 H\n0.907801 0.092199 0.750000 H\n0.124835 0.684529 0.619424 H\n0.315471 0.875165 0.880576 H\n0.875165 0.315471 0.380576 H\n0.684529 0.124835 0.119424 H\n",
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{
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{
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{
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{
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{
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"structure_string": "Fe4 P4 S4\n1.0\n5.519682 0.000000 0.000000\n0.000000 5.551828 0.000000\n0.000000 2.049929 5.200801\nFe P S\n4 4 4\ndirect\n0.999768 0.723637 0.290552 Fe\n0.499768 0.276363 0.209448 Fe\n0.000232 0.276363 0.709448 Fe\n0.500232 0.723637 0.790552 Fe\n0.626702 0.852807 0.369991 P\n0.126702 0.147193 0.130009 P\n0.373298 0.147193 0.630009 P\n0.873298 0.852807 0.869991 P\n0.371666 0.660486 0.181184 S\n0.871666 0.339514 0.318816 S\n0.628334 0.339514 0.818816 S\n0.128334 0.660486 0.681184 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"P",
"S"
],
"chemical_system": "Fe-P-S",
"density": 4.954631176972856,
"density_atomic": 0.07529410039680494,
"volume": 159.37503651360728,
"volume_molar": 7.998157529292356,
"formula_full": "Fe4 P4 S4",
"formula_reduced": "FePS",
"formula_anonymous": "ABC",
"energy": -80.4816246,
"energy_per_atom": -6.70680205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.4696246,
"band_gap": 0.5054000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001282,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.798000Z",
"spacegroup": 14
},
{
"id": "mp-12372",
"created_at": "2022-09-04T14:41:32.325740Z",
"structure_string": "Ca4 S4 O16\n1.0\n6.987288 0.000000 0.000000\n0.000000 6.431283 0.000000\n0.000000 4.837094 6.607278\nCa S O\n4 4 16\ndirect\n0.654313 0.190096 0.216382 Ca\n0.154313 0.809904 0.283618 Ca\n0.345687 0.809904 0.783618 Ca\n0.845687 0.190096 0.716382 Ca\n0.660805 0.691353 0.196789 S\n0.160805 0.308647 0.303211 S\n0.339195 0.308647 0.803211 S\n0.839195 0.691353 0.696789 S\n0.708106 0.425825 0.373514 O\n0.208106 0.574175 0.126486 O\n0.291894 0.574175 0.626486 O\n0.791894 0.425825 0.873514 O\n0.598704 0.665852 0.035355 O\n0.098704 0.334148 0.464645 O\n0.401296 0.334148 0.964645 O\n0.901296 0.665852 0.535355 O\n0.989708 0.808600 0.747581 O\n0.489708 0.191400 0.752419 O\n0.010292 0.191400 0.252419 O\n0.510292 0.808600 0.247581 O\n0.669548 0.869029 0.620596 O\n0.169548 0.130971 0.879404 O\n0.330452 0.130971 0.379404 O\n0.830452 0.869029 0.120596 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-O-S",
"density": 3.04556521999741,
"density_atomic": 0.08083182733845583,
"volume": 296.9127482360154,
"volume_molar": 7.450209847148859,
"formula_full": "Ca4 S4 O16",
"formula_reduced": "CaSO4",
"formula_anonymous": "ABC4",
"energy": -167.17579471,
"energy_per_atom": -6.965658112916667,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -156.18379471,
"band_gap": 5.9683,
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"total_magnetization": 0.0001281,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.912000Z",
"spacegroup": 14
}
]
}