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{
"id": "mp-972471",
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{
"id": "mp-1219677",
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"structure_string": "Si18 C20 N2 O36\n1.0\n6.647233 8.471366 0.000000\n-6.647233 8.471366 0.000000\n0.000000 3.267368 10.220427\nSi C N O\n18 20 2 36\ndirect\n0.739412 0.500360 0.260306 Si\n0.259526 0.739973 0.499992 Si\n0.499663 0.260061 0.739869 Si\n0.500360 0.739412 0.260306 Si\n0.260061 0.499663 0.739869 Si\n0.739973 0.259526 0.499992 Si\n0.930162 0.698032 0.164516 Si\n0.163619 0.931012 0.698141 Si\n0.697964 0.164592 0.930852 Si\n0.698032 0.930162 0.164516 Si\n0.164592 0.697964 0.930852 Si\n0.931012 0.163619 0.698141 Si\n0.069788 0.301295 0.836510 Si\n0.835646 0.068810 0.302178 Si\n0.302259 0.835024 0.069553 Si\n0.301295 0.069788 0.836510 Si\n0.835024 0.302259 0.069553 Si\n0.068810 0.835646 0.302178 Si\n0.761242 0.761242 0.797282 C\n0.240594 0.240594 0.200298 C\n0.847597 0.743065 0.671882 C\n0.743065 0.847597 0.671882 C\n0.686259 0.686259 0.885097 C\n0.149174 0.261883 0.325816 C\n0.261883 0.149174 0.325816 C\n0.317197 0.317197 0.113434 C\n0.853522 0.614467 0.630893 C\n0.614467 0.853522 0.630893 C\n0.634074 0.634074 0.799850 C\n0.178180 0.366895 0.365963 C\n0.366895 0.178180 0.365963 C\n0.365108 0.365108 0.193151 C\n0.712650 0.591145 0.679714 C\n0.627920 0.627920 0.583500 C\n0.591145 0.712650 0.679714 C\n0.275401 0.434398 0.301700 C\n0.322698 0.322698 0.412267 C\n0.434398 0.275401 0.301700 C\n0.943487 0.543915 0.568524 N\n0.543915 0.943487 0.568524 N\n0.039823 0.657419 0.039850 O\n0.038421 0.038421 0.657083 O\n0.657419 0.039823 0.039850 O\n0.959883 0.342671 0.960469 O\n0.960387 0.960387 0.342437 O\n0.342671 0.959883 0.960469 O\n0.738135 0.396120 0.396754 O\n0.396120 0.738135 0.396754 O\n0.398070 0.398070 0.737317 O\n0.262311 0.601651 0.601719 O\n0.601651 0.262311 0.601719 O\n0.601559 0.601559 0.261255 O\n0.998869 0.732787 0.268148 O\n0.265123 0.001603 0.733408 O\n0.731284 0.269060 0.999606 O\n0.732787 0.998869 0.268148 O\n0.269060 0.731284 0.999606 O\n0.001603 0.265123 0.733408 O\n0.859332 0.576147 0.237816 O\n0.238483 0.858284 0.577716 O\n0.577003 0.238581 0.858812 O\n0.576147 0.859332 0.237816 O\n0.238581 0.577003 0.858812 O\n0.858284 0.238483 0.577716 O\n0.140626 0.423298 0.763526 O\n0.762737 0.138823 0.425035 O\n0.423882 0.761793 0.140315 O\n0.423298 0.140626 0.763526 O\n0.761793 0.423882 0.140315 O\n0.138823 0.762737 0.425035 O\n0.824776 0.824776 0.111515 O\n0.111661 0.825228 0.825822 O\n0.825228 0.111661 0.825822 O\n0.175447 0.175447 0.890296 O\n0.887057 0.174663 0.174638 O\n0.174663 0.887057 0.174638 O\n",
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"formula_full": "Si18 C20 N2 O36",
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{
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"structure_string": "Mg1 Sn4 O8\n1.0\n1.612708 7.906606 0.000000\n-1.612708 7.906606 0.000000\n0.000000 6.018143 7.762855\nMg Sn O\n1 4 8\ndirect\n0.690353 0.690353 0.798638 Mg\n0.370424 0.370424 0.429488 Sn\n0.898523 0.898523 0.789942 Sn\n0.148825 0.148825 0.157550 Sn\n0.665569 0.665569 0.490574 Sn\n0.135616 0.135616 0.395011 O\n0.533704 0.533704 0.265235 O\n0.512562 0.512562 0.719068 O\n0.855384 0.855384 0.581473 O\n0.835923 0.835923 0.326675 O\n0.171315 0.171315 0.929846 O\n0.195533 0.195533 0.613377 O\n0.748661 0.748661 0.094330 O\n",
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{
"id": "mp-1029739",
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"structure_string": "Li12 Fe2 N8\n1.0\n6.477045 0.000000 0.000000\n0.000000 6.477045 0.000000\n0.000000 0.000000 4.900533\nLi Fe N\n12 2 8\ndirect\n0.000000 0.500000 0.611738 Li\n0.500000 0.000000 0.888262 Li\n0.500000 0.000000 0.388262 Li\n0.000000 0.500000 0.111738 Li\n0.215181 0.215181 0.500000 Li\n0.784819 0.784819 0.500000 Li\n0.715181 0.715181 0.000000 Li\n0.284819 0.284819 0.000000 Li\n0.784819 0.215181 0.500000 Li\n0.215181 0.784819 0.500000 Li\n0.284819 0.715181 0.000000 Li\n0.715181 0.284819 0.000000 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.265508 0.500000 0.314606 N\n0.734492 0.500000 0.314606 N\n0.765508 0.000000 0.185394 N\n0.234492 0.000000 0.185394 N\n0.500000 0.265508 0.685394 N\n0.500000 0.734492 0.685394 N\n0.000000 0.765508 0.814606 N\n0.000000 0.234492 0.814606 N\n",
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{
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"structure_string": "Pr3 Cd1\n1.0\n-2.481509 2.481509 5.124035\n2.481509 -2.481509 5.124035\n2.481509 2.481509 -5.124035\nPr Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Cd\n",
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{
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"structure_string": "Li4 Er4 F8\n1.0\n-3.214458 3.214458 6.389094\n3.214458 -3.214458 6.389094\n3.214458 3.214458 -6.389094\nLi Er F\n4 4 8\ndirect\n0.375000 0.125000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.125000 0.250000 Li\n0.875000 0.625000 0.750000 Li\n0.875000 0.625000 0.250000 Er\n0.375000 0.625000 0.750000 Er\n0.375000 0.625000 0.250000 Er\n0.375000 0.125000 0.750000 Er\n0.192419 0.456587 0.264168 F\n0.192419 0.928251 0.735832 F\n0.206587 0.442419 0.764168 F\n0.557581 0.793413 0.235832 F\n0.678251 0.442419 0.235832 F\n0.557581 0.321749 0.764168 F\n0.543413 0.807581 0.735832 F\n0.071749 0.807581 0.264168 F\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.900659 0.000000 0.000000\n0.000000 5.162968 0.000000\n0.000000 1.837594 19.437885\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.117119 0.122206 Li\n0.500000 0.369808 0.372396 Li\n0.500000 0.630192 0.627604 Li\n0.500000 0.882881 0.877794 Li\n0.000000 0.612891 0.119264 Li\n0.000000 0.878936 0.372028 Li\n0.000000 0.121064 0.627972 Li\n0.000000 0.387109 0.880736 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.248392 0.248998 Co\n0.000000 0.751608 0.751002 Co\n0.500000 0.747313 0.249525 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.252687 0.750475 Co\n0.500000 0.829932 0.055418 O\n0.500000 0.067803 0.307214 O\n0.500000 0.326815 0.555860 O\n0.500000 0.569656 0.807060 O\n0.000000 0.281372 0.057971 O\n0.000000 0.564902 0.309038 O\n0.000000 0.832992 0.558323 O\n0.000000 0.070347 0.806827 O\n0.500000 0.430344 0.192940 O\n0.500000 0.673185 0.444140 O\n0.500000 0.932197 0.692786 O\n0.500000 0.170068 0.944582 O\n0.000000 0.929653 0.193173 O\n0.000000 0.167008 0.441677 O\n0.000000 0.435098 0.690962 O\n0.000000 0.718628 0.942029 O\n",
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{
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{
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"elements": [
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],
"chemical_system": "In-O",
"density": 6.217980686979476,
"density_atomic": 0.06743685567716853,
"volume": 1482.8686627786542,
"volume_molar": 8.930043815846028,
"formula_full": "In40 O60",
"formula_reduced": "In2O3",
"formula_anonymous": "A2B3",
"energy": -565.41087496,
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"formation_energy": null,
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"energy_uncorrected": -537.51087496,
"band_gap": 0.6920999999999999,
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"updated_at": "2021-11-28T01:34:23.701000Z",
"spacegroup": 1
},
{
"id": "mp-1226870",
"created_at": "2022-09-04T14:39:07.794202Z",
"structure_string": "Ce1 Y1 Mg2 Ni8\n1.0\n8.196227 -2.472373 0.000000\n8.196227 2.472373 0.000000\n7.450442 0.000000 4.216833\nCe Y Mg Ni\n1 1 2 8\ndirect\n0.999884 0.999884 0.999884 Ce\n0.500006 0.500006 0.500006 Y\n0.125383 0.125383 0.125383 Mg\n0.624644 0.624644 0.624644 Mg\n0.563982 0.059663 0.563982 Ni\n0.063890 0.560576 0.063890 Ni\n0.059663 0.563982 0.563982 Ni\n0.560576 0.063890 0.063890 Ni\n0.812087 0.812087 0.812087 Ni\n0.312012 0.312012 0.312012 Ni\n0.563982 0.563982 0.059663 Ni\n0.063890 0.063890 0.560576 Ni\n",
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"elements": [
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],
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"density": 7.259879562722489,
"density_atomic": 0.07021612821045362,
"volume": 170.9009070399508,
"volume_molar": 8.576577651718821,
"formula_full": "Ce1 Y1 Mg2 Ni8",
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"formula_anonymous": "ABC2D8",
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"updated_at": "2021-11-28T01:34:39.632000Z",
"spacegroup": 160
},
{
"id": "mp-760849",
"created_at": "2022-09-04T14:39:07.765151Z",
"structure_string": "Na9 Ni11 O20\n1.0\n7.049006 0.000000 0.000000\n-0.210572 7.766481 0.000000\n-0.206621 -3.376143 7.304156\nNa Ni O\n9 11 20\ndirect\n0.404464 0.602094 0.898458 Na\n0.901077 0.598592 0.399283 Na\n0.595536 0.397906 0.101542 Na\n0.797438 0.198643 0.296985 Na\n0.098923 0.401408 0.600717 Na\n0.500000 0.000000 0.000000 Na\n0.300281 0.201019 0.802728 Na\n0.699719 0.798981 0.197272 Na\n0.202562 0.801357 0.703015 Na\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.707393 0.294865 0.697939 Ni\n0.195277 0.299627 0.202087 Ni\n0.906375 0.095767 0.891533 Ni\n0.393070 0.100888 0.400529 Ni\n0.093625 0.904233 0.108467 Ni\n0.606930 0.899112 0.599471 Ni\n0.000000 0.000000 0.500000 Ni\n0.804723 0.700373 0.797913 Ni\n0.292607 0.705135 0.302061 Ni\n0.577818 0.660160 0.383474 O\n0.075711 0.664574 0.888015 O\n0.736355 0.523108 0.925441 O\n0.263645 0.476892 0.074559 O\n0.223232 0.547956 0.423229 O\n0.776768 0.452044 0.576771 O\n0.621635 0.137933 0.814006 O\n0.469630 0.258795 0.279290 O\n0.422182 0.339840 0.616526 O\n0.924289 0.335426 0.111985 O\n0.107236 0.129193 0.334987 O\n0.986234 0.232565 0.754703 O\n0.694637 0.054815 0.479607 O\n0.180053 0.052439 0.983258 O\n0.378365 0.862067 0.185994 O\n0.305363 0.945185 0.520393 O\n0.819947 0.947561 0.016742 O\n0.892764 0.870807 0.665013 O\n0.013766 0.767435 0.245297 O\n0.530370 0.741205 0.720710 O\n",
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"formula_full": "Na9 Ni11 O20",
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"updated_at": "2021-11-28T01:34:40.077000Z",
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}
]
}