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{
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{
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{
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"structure_string": "Na1 Mg6 Co1 O8\n1.0\n8.591020 0.000000 0.000000\n0.000000 4.261481 0.000000\n0.000000 0.000000 4.261481\nNa Mg Co O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245849 0.000000 0.500000 Mg\n0.754151 0.000000 0.500000 Mg\n0.245849 0.500000 0.000000 Mg\n0.754151 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.235394 0.000000 0.000000 O\n0.764606 0.000000 0.000000 O\n0.263781 0.500000 0.500000 O\n0.736219 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"structure_string": "Sr4 Y2 Ti2 Cu4 O14\n1.0\n5.387682 0.001514 -1.239626\n-0.294953 5.503363 -1.281196\n0.002323 -0.047628 12.271462\nSr Y Ti Cu O\n4 2 2 4 14\ndirect\n0.355448 0.334187 0.718970 Sr\n0.635418 0.667090 0.282398 Sr\n0.855902 0.885584 0.719010 Sr\n0.136052 0.116092 0.282162 Sr\n0.986939 0.000830 0.000616 Y\n0.486753 0.500434 0.000698 Y\n0.283901 0.675170 0.500364 Ti\n0.783638 0.325402 0.500658 Ti\n0.925154 0.442805 0.877194 Cu\n0.048495 0.558965 0.124041 Cu\n0.425413 0.936120 0.877361 Cu\n0.548725 0.065342 0.123924 Cu\n0.127022 0.375175 0.500797 O\n0.627911 0.626503 0.501570 O\n0.182598 0.197842 0.874503 O\n0.308144 0.804319 0.126626 O\n0.682840 0.178780 0.875116 O\n0.808133 0.822580 0.126440 O\n0.661237 0.675362 0.869814 O\n0.792593 0.325868 0.131606 O\n0.161507 0.696393 0.870398 O\n0.292212 0.305747 0.130493 O\n0.262327 0.881404 0.631027 O\n0.633980 0.121742 0.369717 O\n0.764031 0.250848 0.631808 O\n0.136934 0.748166 0.369072 O\n",
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{
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"structure_string": "Nb2 Mo2 C3\n1.0\n10.097996 -1.567610 0.000000\n10.097996 1.567610 0.000000\n9.854641 0.000000 2.704252\nNb Mo C\n2 2 3\ndirect\n0.377451 0.377451 0.377451 Nb\n0.622549 0.622549 0.622549 Nb\n0.877040 0.877040 0.877040 Mo\n0.122960 0.122960 0.122960 Mo\n0.251493 0.251493 0.251493 C\n0.500000 0.500000 0.500000 C\n0.748507 0.748507 0.748507 C\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:15.423450Z",
"structure_string": "Ca2 Zn1 Ga3\n1.0\n2.256638 5.340123 0.000000\n-2.256638 5.340123 0.000000\n0.000000 5.069832 5.345500\nCa Zn Ga\n2 1 3\ndirect\n0.458571 0.458571 0.790989 Ca\n0.541746 0.541746 0.208382 Ca\n0.834791 0.834791 0.608926 Zn\n0.161057 0.161057 0.394280 Ga\n0.164933 0.164933 0.780019 Ga\n0.838901 0.838901 0.217404 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Ga"
],
"chemical_system": "Ca-Ga-Zn",
"density": 4.572149543211911,
"density_atomic": 0.04657145038452536,
"volume": 128.83429548489354,
"volume_molar": 12.930971035424358,
"formula_full": "Ca2 Zn1 Ga3",
"formula_reduced": "Ca2ZnGa3",
"formula_anonymous": "AB2C3",
"energy": -17.25459007,
"energy_per_atom": -2.8757650116666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.25459007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.027000Z",
"spacegroup": 8
},
{
"id": "mp-1199330",
"created_at": "2022-09-04T14:48:15.429839Z",
"structure_string": "Dy12 Ga42 Co14\n1.0\n16.637848 0.000000 0.000000\n0.000000 16.637848 0.000000\n0.000000 0.000000 4.144649\nDy Ga Co\n12 42 14\ndirect\n0.107999 0.607999 0.500000 Dy\n0.892001 0.392001 0.500000 Dy\n0.392001 0.107999 0.500000 Dy\n0.607999 0.892001 0.500000 Dy\n0.657520 0.586917 0.000000 Dy\n0.342480 0.413083 0.000000 Dy\n0.842480 0.086917 0.000000 Dy\n0.157520 0.913083 0.000000 Dy\n0.586917 0.342480 0.000000 Dy\n0.413083 0.657520 0.000000 Dy\n0.086917 0.157520 0.000000 Dy\n0.913083 0.842480 0.000000 Dy\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.320260 0.820260 0.000000 Ga\n0.679740 0.179740 0.000000 Ga\n0.179740 0.320260 0.000000 Ga\n0.820260 0.679740 0.000000 Ga\n0.426184 0.926184 0.500000 Ga\n0.573816 0.073816 0.500000 Ga\n0.073816 0.426184 0.500000 Ga\n0.926184 0.573816 0.500000 Ga\n0.574792 0.757391 0.000000 Ga\n0.425208 0.242609 0.000000 Ga\n0.925208 0.257391 0.000000 Ga\n0.074792 0.742609 0.000000 Ga\n0.757391 0.425208 0.000000 Ga\n0.242609 0.574792 0.000000 Ga\n0.257391 0.074792 0.000000 Ga\n0.742609 0.925208 0.000000 Ga\n0.531860 0.610977 0.500000 Ga\n0.468140 0.389023 0.500000 Ga\n0.968140 0.110977 0.500000 Ga\n0.031860 0.889023 0.500000 Ga\n0.610977 0.468140 0.500000 Ga\n0.389023 0.531860 0.500000 Ga\n0.110977 0.031860 0.500000 Ga\n0.889023 0.968140 0.500000 Ga\n0.679323 0.709844 0.500000 Ga\n0.320677 0.290156 0.500000 Ga\n0.820677 0.209844 0.500000 Ga\n0.179323 0.790156 0.500000 Ga\n0.709844 0.320677 0.500000 Ga\n0.290156 0.679323 0.500000 Ga\n0.209844 0.179323 0.500000 Ga\n0.790156 0.820677 0.500000 Ga\n0.772285 0.543531 0.500000 Ga\n0.227715 0.456469 0.500000 Ga\n0.727715 0.043531 0.500000 Ga\n0.272285 0.956469 0.500000 Ga\n0.543531 0.227715 0.500000 Ga\n0.456469 0.772285 0.500000 Ga\n0.043531 0.272285 0.500000 Ga\n0.956469 0.727715 0.500000 Ga\n0.218499 0.718499 0.000000 Co\n0.781501 0.281501 0.000000 Co\n0.281501 0.218499 0.000000 Co\n0.718499 0.781501 0.000000 Co\n0.963595 0.648697 0.000000 Co\n0.036405 0.351303 0.000000 Co\n0.536405 0.148697 0.000000 Co\n0.463595 0.851303 0.000000 Co\n0.648697 0.036405 0.000000 Co\n0.351303 0.963595 0.000000 Co\n0.148697 0.463595 0.000000 Co\n0.851303 0.536405 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Co"
],
"chemical_system": "Co-Dy-Ga",
"density": 8.254736352214234,
"density_atomic": 0.05926889779459719,
"volume": 1147.3133891516154,
"volume_molar": 10.160709890152477,
"formula_full": "Dy12 Ga42 Co14",
"formula_reduced": "Dy6(Ga3Co)7",
"formula_anonymous": "A6B7C21",
"energy": -314.90717813000003,
"energy_per_atom": -4.630987913676471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.90717813000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9058927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.571000Z",
"spacegroup": 127
}
]
}