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{
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{
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"formula_full": "Rb3 Nb1 O8",
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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": "Zn12 In8 O24\n1.0\n6.843024 0.000000 0.000000\n0.000000 5.919960 0.000000\n0.000000 1.965708 14.328169\nZn In O\n12 8 24\ndirect\n0.999680 0.133901 0.593564 Zn\n0.500320 0.133901 0.593564 Zn\n0.504699 0.262317 0.214220 Zn\n0.250000 0.237616 0.784634 Zn\n0.750000 0.640532 0.594211 Zn\n0.250000 0.359468 0.405789 Zn\n0.750000 0.762384 0.215366 Zn\n0.495301 0.737683 0.785780 Zn\n0.499680 0.866099 0.406436 Zn\n0.995301 0.262317 0.214220 Zn\n0.004699 0.737683 0.785780 Zn\n0.000320 0.866099 0.406436 Zn\n0.000000 0.000000 0.000000 In\n0.250000 0.634967 0.591376 In\n0.250000 0.757411 0.224029 In\n0.250000 0.497511 0.997896 In\n0.500000 0.000000 0.000000 In\n0.750000 0.502489 0.002104 In\n0.750000 0.242589 0.775971 In\n0.750000 0.365033 0.408624 In\n0.250000 0.580874 0.748022 O\n0.250000 0.690715 0.418522 O\n0.250000 0.806137 0.075122 O\n0.000064 0.691715 0.926451 O\n0.491215 0.078501 0.746660 O\n0.992269 0.812247 0.578000 O\n0.492269 0.187753 0.422000 O\n0.991215 0.921499 0.253340 O\n0.500064 0.308285 0.073549 O\n0.250000 0.187598 0.925643 O\n0.750000 0.599191 0.747442 O\n0.250000 0.293681 0.578861 O\n0.750000 0.706319 0.421139 O\n0.250000 0.400809 0.252558 O\n0.750000 0.812402 0.074357 O\n0.499936 0.691715 0.926451 O\n0.008785 0.078501 0.746660 O\n0.507731 0.812247 0.578000 O\n0.007731 0.187753 0.422000 O\n0.508785 0.921499 0.253340 O\n0.999936 0.308285 0.073549 O\n0.750000 0.193863 0.924878 O\n0.750000 0.309285 0.581478 O\n0.750000 0.419126 0.251978 O\n",
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"elements": [
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],
"chemical_system": "In-O-Zn",
"density": 5.971797444326734,
"density_atomic": 0.07580452760572884,
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"formula_full": "Zn12 In8 O24",
"formula_reduced": "Zn3In2O6",
"formula_anonymous": "A2B3C6",
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"updated_at": "2021-11-28T01:34:37.686000Z",
"spacegroup": 11
},
{
"id": "mp-567910",
"created_at": "2022-09-04T14:39:08.287975Z",
"structure_string": "Cd4 Hg24 As16 Br24\n1.0\n12.702590 0.000000 0.000000\n0.000000 12.702590 0.000000\n0.000000 0.000000 12.702590\nCd Hg As Br\n4 24 16 24\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.714215 0.717806 0.475993 Hg\n0.217806 0.024007 0.285785 Hg\n0.975993 0.714215 0.782194 Hg\n0.785785 0.282194 0.975993 Hg\n0.524007 0.285785 0.282194 Hg\n0.782194 0.975993 0.714215 Hg\n0.024007 0.214215 0.717806 Hg\n0.475993 0.785785 0.217806 Hg\n0.217806 0.475993 0.785785 Hg\n0.475993 0.714215 0.717806 Hg\n0.785785 0.217806 0.475993 Hg\n0.285785 0.282194 0.524007 Hg\n0.024007 0.285785 0.217806 Hg\n0.975993 0.785785 0.282194 Hg\n0.782194 0.524007 0.214215 Hg\n0.282194 0.524007 0.285785 Hg\n0.285785 0.217806 0.024007 Hg\n0.282194 0.975993 0.785785 Hg\n0.524007 0.214215 0.782194 Hg\n0.214215 0.717806 0.024007 Hg\n0.717806 0.475993 0.714215 Hg\n0.714215 0.782194 0.975993 Hg\n0.214215 0.782194 0.524007 Hg\n0.717806 0.024007 0.214215 Hg\n0.829089 0.170911 0.670911 As\n0.782698 0.717302 0.282698 As\n0.829089 0.329089 0.170911 As\n0.170911 0.670911 0.829089 As\n0.329089 0.170911 0.829089 As\n0.329089 0.329089 0.329089 As\n0.217302 0.282698 0.717302 As\n0.717302 0.217302 0.282698 As\n0.170911 0.829089 0.329089 As\n0.670911 0.829089 0.170911 As\n0.782698 0.782698 0.782698 As\n0.217302 0.217302 0.217302 As\n0.282698 0.782698 0.717302 As\n0.717302 0.282698 0.782698 As\n0.670911 0.670911 0.670911 As\n0.282698 0.717302 0.217302 As\n0.031742 0.217815 0.962188 Br\n0.782185 0.462188 0.468258 Br\n0.968258 0.782185 0.037812 Br\n0.531742 0.282185 0.037812 Br\n0.968258 0.717815 0.537812 Br\n0.282185 0.462188 0.031742 Br\n0.037812 0.531742 0.282185 Br\n0.462188 0.031742 0.282185 Br\n0.782185 0.037812 0.968258 Br\n0.537812 0.531742 0.217815 Br\n0.717815 0.962188 0.468258 Br\n0.217815 0.962188 0.031742 Br\n0.462188 0.468258 0.782185 Br\n0.282185 0.037812 0.531742 Br\n0.962188 0.031742 0.217815 Br\n0.031742 0.282185 0.462188 Br\n0.537812 0.968258 0.717815 Br\n0.717815 0.537812 0.968258 Br\n0.217815 0.537812 0.531742 Br\n0.531742 0.217815 0.537812 Br\n0.962188 0.468258 0.717815 Br\n0.037812 0.968258 0.782185 Br\n0.468258 0.782185 0.462188 Br\n0.468258 0.717815 0.962188 Br\n",
"nsites": 68,
"nelements": 4,
"elements": [
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],
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"density": 6.7893625771133435,
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"volume": 2049.636478895984,
"volume_molar": 18.15176379815057,
"formula_full": "Cd4 Hg24 As16 Br24",
"formula_reduced": "CdHg6(As2Br3)2",
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"energy": -163.00282608,
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"formation_energy": null,
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"band_gap": 1.3414,
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"total_magnetization": 6.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.511000Z",
"spacegroup": 205
},
{
"id": "mp-1221083",
"created_at": "2022-09-04T14:39:08.304464Z",
"structure_string": "Na2 Nb2 W2 O12\n1.0\n-3.706321 3.719976 5.252197\n3.706321 -3.719976 5.252197\n3.706321 3.719976 -5.252197\nNa Nb W O\n2 2 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.317053 0.065558 0.624368 O\n0.317053 0.692685 0.251495 O\n0.306544 0.056544 0.250000 O\n0.941190 0.692685 0.875632 O\n0.941190 0.065558 0.248505 O\n0.928965 0.678965 0.250000 O\n0.682947 0.934442 0.375632 O\n0.682947 0.307315 0.748505 O\n0.693456 0.943456 0.750000 O\n0.058810 0.307315 0.124368 O\n0.058810 0.934442 0.751495 O\n0.071035 0.321035 0.750000 O\n",
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"chemical_system": "Na-Nb-O-W",
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"volume": 289.65709242659494,
"volume_molar": 9.690865459584913,
"formula_full": "Na2 Nb2 W2 O12",
"formula_reduced": "NaNbWO6",
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"updated_at": "2021-11-28T01:34:28.269000Z",
"spacegroup": 74
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{
"id": "mp-1094853",
"created_at": "2022-09-04T14:39:11.227328Z",
"structure_string": "Li2 Mg2\n1.0\n1.567822 -2.715548 0.000000\n1.567822 2.715548 0.000000\n0.000000 0.000000 10.178402\nLi Mg\n2 2\ndirect\n0.666667 0.333333 0.624123 Li\n0.333333 0.666667 0.375877 Li\n0.333333 0.666667 0.871644 Mg\n0.666667 0.333333 0.128356 Mg\n",
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"elements": [
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"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.1973184873654608,
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"volume": 86.6690094949591,
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"formula_full": "Li2 Mg2",
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"updated_at": "2021-11-28T01:34:31.643000Z",
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]
}