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{
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{
"id": "mp-978093",
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"structure_string": "Ho4 S6\n1.0\n6.459849 -3.435385 0.000000\n6.459849 3.435385 0.000000\n4.632891 0.000000 5.662848\nHo S\n4 6\ndirect\n0.850187 0.850187 0.850187 Ho\n0.649813 0.649813 0.649813 Ho\n0.350187 0.350187 0.350187 Ho\n0.149813 0.149813 0.149813 Ho\n0.551392 0.948608 0.250000 S\n0.250000 0.551392 0.948608 S\n0.948608 0.250000 0.551392 S\n0.051392 0.750000 0.448608 S\n0.750000 0.448608 0.051392 S\n0.448608 0.051392 0.750000 S\n",
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{
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"structure_string": "C6 S14 O2\n1.0\n4.521424 0.065257 -0.572276\n-0.155709 8.920009 -2.038855\n-0.193987 0.071503 12.497532\nC S O\n6 14 2\ndirect\n0.318838 0.641176 0.210702 C\n0.681162 0.358824 0.789298 C\n0.358621 0.713108 0.320146 C\n0.641379 0.286892 0.679854 C\n0.668053 0.462435 0.313342 C\n0.331947 0.537565 0.686658 C\n0.186213 0.880162 0.379340 S\n0.813787 0.119838 0.620660 S\n0.398724 0.048071 0.332883 S\n0.601276 0.951929 0.667117 S\n0.164742 0.063707 0.181578 S\n0.835258 0.936293 0.818422 S\n0.308668 0.879730 0.074194 S\n0.691332 0.120270 0.925806 S\n0.090528 0.699163 0.101642 S\n0.909472 0.300837 0.898358 S\n0.496754 0.469985 0.176727 S\n0.503246 0.530015 0.823273 S\n0.585034 0.625821 0.411632 S\n0.414966 0.374179 0.588368 S\n0.827140 0.361311 0.335998 O\n0.172860 0.638689 0.664002 O\n",
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"spacegroup": 2
},
{
"id": "mp-849339",
"created_at": "2022-09-04T14:41:20.416661Z",
"structure_string": "Mn6 O10 F2\n1.0\n3.160600 4.445337 0.000000\n-3.160600 4.445337 0.000000\n0.000000 2.861362 6.653842\nMn O F\n6 10 2\ndirect\n0.325882 0.325882 0.155545 Mn\n0.672227 0.672227 0.331070 Mn\n0.343808 0.343808 0.679541 Mn\n0.669075 0.669075 0.837110 Mn\n0.996126 0.996126 0.491561 Mn\n0.995279 0.995279 0.008719 Mn\n0.972785 0.361325 0.333103 O\n0.637615 0.029458 0.665048 O\n0.768803 0.768803 0.038785 O\n0.896747 0.896747 0.294789 O\n0.227495 0.227495 0.966449 O\n0.569124 0.569124 0.627699 O\n0.029458 0.637615 0.665048 O\n0.361325 0.972785 0.333103 O\n0.692411 0.304004 0.000486 O\n0.304004 0.692411 0.000486 O\n0.104633 0.104633 0.704068 F\n0.433202 0.433202 0.367388 F\n",
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"formula_full": "Mn6 O10 F2",
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{
"id": "mp-1175737",
"created_at": "2022-09-04T14:41:20.482443Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n6.481857 0.000000 0.000000\n2.007741 6.167325 0.000000\n1.674113 2.837622 7.102065\nLi Mn Co O\n9 2 5 16\ndirect\n0.943259 0.556648 0.307834 Li\n0.445359 0.055917 0.812445 Li\n0.060207 0.440457 0.687621 Li\n0.558020 0.936404 0.185192 Li\n0.192423 0.324140 0.062869 Li\n0.677936 0.812347 0.568739 Li\n0.323476 0.196514 0.422030 Li\n0.800157 0.680389 0.951319 Li\n0.377234 0.619189 0.126125 Li\n0.998684 0.996680 0.000558 Mn\n0.130771 0.877717 0.370209 Mn\n0.504620 0.499489 0.491712 Co\n0.621238 0.375773 0.880926 Co\n0.251149 0.745943 0.760553 Co\n0.747361 0.254204 0.246350 Co\n0.871999 0.126690 0.622713 Co\n0.085010 0.679288 0.022496 O\n0.605004 0.155021 0.538155 O\n0.219507 0.548236 0.417520 O\n0.727140 0.042580 0.908669 O\n0.354712 0.426471 0.782452 O\n0.864424 0.922906 0.262834 O\n0.490797 0.279922 0.157918 O\n0.987661 0.808373 0.632152 O\n0.775323 0.447576 0.595883 O\n0.254042 0.965904 0.108656 O\n0.899112 0.330419 0.960958 O\n0.390894 0.844988 0.462787 O\n0.022030 0.204595 0.342147 O\n0.526147 0.706164 0.835082 O\n0.137740 0.071405 0.741257 O\n0.656559 0.567650 0.233843 O\n",
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"density": 4.228704630839359,
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"volume": 283.91015278908947,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1023154",
"created_at": "2022-09-04T14:41:20.482648Z",
"structure_string": "Ca2 Mg12 Cd2\n1.0\n5.196166 0.000000 0.000000\n0.000000 6.514968 0.000000\n0.000000 0.000000 11.599958\nCa Mg Cd\n2 12 2\ndirect\n0.500000 0.000000 0.168114 Ca\n0.500000 0.500000 0.668114 Ca\n0.500000 0.245437 0.417908 Mg\n0.500000 0.754563 0.417908 Mg\n0.000000 0.743099 0.081639 Mg\n0.000000 0.256901 0.081639 Mg\n0.000000 0.000000 0.337255 Mg\n0.000000 0.500000 0.332523 Mg\n0.500000 0.745437 0.917908 Mg\n0.500000 0.254563 0.917908 Mg\n0.000000 0.243099 0.581639 Mg\n0.000000 0.756901 0.581639 Mg\n0.000000 0.500000 0.837255 Mg\n0.000000 0.000000 0.832523 Mg\n0.500000 0.500000 0.163010 Cd\n0.500000 0.000000 0.663010 Cd\n",
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"density": 2.5229479284410097,
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"volume": 392.6916986472619,
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"formula_full": "Ca2 Mg12 Cd2",
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{
"id": "mp-1187112",
"created_at": "2022-09-04T14:41:20.489052Z",
"structure_string": "Sr6 Dy2\n1.0\n4.047789 -7.010977 0.000000\n4.047789 7.010977 0.000000\n0.000000 0.000000 6.553654\nSr Dy\n6 2\ndirect\n0.171750 0.343500 0.250000 Sr\n0.656500 0.828250 0.250000 Sr\n0.171750 0.828250 0.250000 Sr\n0.828250 0.656500 0.750000 Sr\n0.343500 0.171750 0.750000 Sr\n0.828250 0.171750 0.750000 Sr\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
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{
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"structure_string": "Li2 V2 Cu2 O8\n1.0\n2.903831 -4.179324 0.000000\n2.903831 4.179324 0.000000\n0.000000 0.000000 6.396518\nLi V Cu O\n2 2 2 8\ndirect\n0.669148 0.330852 0.750000 Li\n0.330852 0.669148 0.250000 Li\n0.651675 0.348325 0.250000 V\n0.348325 0.651675 0.750000 V\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.769363 0.230637 0.026284 O\n0.769363 0.230637 0.473716 O\n0.281626 0.242126 0.250000 O\n0.242126 0.281626 0.750000 O\n0.757874 0.718374 0.250000 O\n0.718374 0.757874 0.750000 O\n0.230637 0.769363 0.973716 O\n0.230637 0.769363 0.526284 O\n",
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{
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"structure_string": "K1 Mg14 Sb1 O16\n1.0\n8.728760 0.000000 0.000000\n0.000000 8.825059 0.000000\n0.000000 0.000000 4.453127\nK Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.235983 0.500000 Mg\n-0.000000 0.764017 0.500000 Mg\n0.500000 0.247042 0.500000 Mg\n0.500000 0.752958 0.500000 Mg\n0.253220 0.000000 0.500000 Mg\n0.261443 0.500000 0.500000 Mg\n0.746780 0.000000 0.500000 Mg\n0.738557 0.500000 0.500000 Mg\n0.258689 0.242261 -0.000000 Mg\n0.258689 0.757739 -0.000000 Mg\n0.741311 0.242261 0.000000 Mg\n0.741311 0.757739 0.000000 Mg\n-0.000000 0.500000 0.000000 Sb\n0.276087 0.000000 0.000000 O\n0.265403 0.500000 0.000000 O\n0.723913 0.000000 -0.000000 O\n0.734597 0.500000 -0.000000 O\n0.249708 0.251529 0.500000 O\n0.249708 0.748471 0.500000 O\n0.750292 0.251529 0.500000 O\n0.750292 0.748471 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.259689 0.000000 O\n-0.000000 0.740311 -0.000000 O\n0.500000 0.254285 0.000000 O\n0.500000 0.745715 0.000000 O\n",
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{
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{
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"structure_string": "K2 H2 Se2 O6\n1.0\n5.204161 0.000000 0.000000\n-0.131541 5.850971 0.000000\n-2.100405 -2.275309 6.077765\nK H Se O\n2 2 2 6\ndirect\n0.362873 0.643222 0.225888 K\n0.637127 0.356778 0.774112 K\n0.258010 0.100957 0.047408 H\n0.741990 0.899043 0.952592 H\n0.948581 0.178479 0.321956 Se\n0.051419 0.821521 0.678044 Se\n0.237893 0.107364 0.896758 O\n0.762107 0.892636 0.103242 O\n0.848815 0.398549 0.216722 O\n0.151185 0.601451 0.783278 O\n0.272949 0.152611 0.314040 O\n0.727051 0.847389 0.685960 O\n",
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{
"id": "mp-1223435",
"created_at": "2022-09-04T14:41:20.424849Z",
"structure_string": "K1 Na1 Ca1 Mg5 Si8 O22 F2\n1.0\n5.319877 0.000000 0.000000\n2.553803 9.775716 0.000000\n1.276997 4.886344 9.084865\nK Na Ca Mg Si O F\n1 1 1 5 8 22 2\ndirect\n0.974946 0.513875 0.998471 K\n0.500000 0.723389 0.552879 Na\n0.500000 0.276404 0.446646 Ca\n0.499827 0.909354 0.181923 Mg\n0.499727 0.089131 0.822612 Mg\n0.000123 0.818416 0.363259 Mg\n0.000055 0.177557 0.645098 Mg\n0.999841 0.000138 0.000551 Mg\n0.804664 0.544863 0.343520 Si\n0.195356 0.112215 0.342925 Si\n0.196334 0.457533 0.656718 Si\n0.803710 0.886275 0.656224 Si\n0.299078 0.640864 0.169308 Si\n0.701022 0.190211 0.169055 Si\n0.700051 0.360786 0.829767 Si\n0.300044 0.809793 0.829580 Si\n0.728644 0.713722 0.335311 O\n0.271111 0.951097 0.335394 O\n0.275441 0.287950 0.659028 O\n0.724386 0.053059 0.659122 O\n0.590834 0.539257 0.237256 O\n0.409917 0.223321 0.237682 O\n0.407147 0.456319 0.765892 O\n0.593639 0.777567 0.766309 O\n0.218954 0.805184 0.169906 O\n0.781025 0.025045 0.169848 O\n0.781572 0.195214 0.829084 O\n0.218483 0.975814 0.829012 O\n0.096944 0.524665 0.261012 O\n0.902608 0.214403 0.261315 O\n0.908072 0.471355 0.741535 O\n0.091522 0.787194 0.741807 O\n0.796948 0.387404 0.493931 O\n0.202872 0.118490 0.493957 O\n0.200740 0.607973 0.502323 O\n0.799008 0.889477 0.502346 O\n0.305163 0.666095 0.000067 O\n0.696472 0.333918 0.000080 O\n0.713556 0.900310 0.999612 F\n0.287164 0.099360 0.999636 F\n",
"nsites": 40,
"nelements": 7,
"elements": [
"K",
"Na",
"Ca",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-K-Mg-Na-O-Si",
"density": 2.946526253387682,
"density_atomic": 0.0846625501557576,
"volume": 472.46391617557174,
"volume_molar": 7.113110518075335,
"formula_full": "K1 Na1 Ca1 Mg5 Si8 O22 F2",
"formula_reduced": "KNaCaMg5Si8(O11F)2",
"formula_anonymous": "ABCD2E5F8G22",
"energy": -299.17656795,
"energy_per_atom": -7.47941419875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.13856795,
"band_gap": 4.6631,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.298000Z",
"spacegroup": 1
},
{
"id": "mp-983123",
"created_at": "2022-09-04T14:41:20.427913Z",
"structure_string": "Hf1 Mg1 Au2\n1.0\n0.000000 3.351399 3.351399\n3.351399 0.000000 3.351399\n3.351399 3.351399 0.000000\nHf Mg Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Au"
],
"chemical_system": "Au-Hf-Mg",
"density": 13.161858319860993,
"density_atomic": 0.053131440228998524,
"volume": 75.28499101021633,
"volume_molar": 11.334420324471434,
"formula_full": "Hf1 Mg1 Au2",
"formula_reduced": "HfMgAu2",
"formula_anonymous": "ABC2",
"energy": -20.41368862,
"energy_per_atom": -5.103422155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.41368862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.914000Z",
"spacegroup": 225
}
]
}