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{
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{
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{
"id": "mp-1225574",
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"structure_string": "Dy10 Si4 B2 O26\n1.0\n6.778375 0.000000 0.000000\n0.000000 9.264752 0.000000\n0.000000 4.588146 8.066504\nDy Si B O\n10 4 2 26\ndirect\n0.739872 0.344681 0.332503 Dy\n0.259707 0.653803 0.677483 Dy\n0.740293 0.653803 0.677483 Dy\n0.260128 0.344681 0.332503 Dy\n0.500000 0.989223 0.774598 Dy\n0.500000 0.247937 0.981690 Dy\n0.500000 0.754151 0.233825 Dy\n0.000000 0.995358 0.235712 Dy\n0.000000 0.764250 0.989200 Dy\n0.000000 0.242311 0.763348 Dy\n0.500000 0.969853 0.399388 Si\n0.000000 0.367659 0.033023 Si\n0.000000 0.598824 0.373947 Si\n0.000000 0.029357 0.598019 Si\n0.500000 0.630155 0.970671 B\n0.500000 0.408747 0.623810 B\n0.680647 0.740562 0.913211 O\n0.681134 0.354650 0.736630 O\n0.692855 0.905637 0.340942 O\n0.192566 0.245721 0.092031 O\n0.190242 0.654783 0.249527 O\n0.192636 0.092117 0.659764 O\n0.807434 0.245721 0.092031 O\n0.809758 0.654783 0.249527 O\n0.807364 0.092117 0.659764 O\n0.319353 0.740562 0.913211 O\n0.318866 0.354650 0.736630 O\n0.307145 0.905637 0.340942 O\n0.500000 0.519157 0.154597 O\n0.500000 0.344285 0.506652 O\n0.500000 0.169963 0.328589 O\n0.000000 0.486291 0.832632 O\n0.000000 0.677340 0.495083 O\n0.000000 0.827731 0.681335 O\n0.500000 0.533591 0.879872 O\n0.500000 0.595649 0.534288 O\n0.500000 0.866558 0.602762 O\n0.000000 0.471641 0.132832 O\n0.000000 0.395212 0.473042 O\n0.000000 0.133587 0.394725 O\n0.500000 0.997847 0.005314 O\n0.000000 0.999416 0.996865 O\n",
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{
"id": "mp-1120777",
"created_at": "2022-09-04T14:48:19.567808Z",
"structure_string": "Na1 Ti1 F3\n1.0\n4.158119 0.000000 0.000000\n0.000000 4.158119 0.000000\n0.000000 0.000000 4.158119\nNa Ti F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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"updated_at": "2021-11-28T01:40:02.462000Z",
"spacegroup": 221
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{
"id": "mp-1222102",
"created_at": "2022-09-04T14:48:19.575508Z",
"structure_string": "Mn12 Si1 P3\n1.0\n4.482619 0.000000 0.000000\n2.218404 6.318606 0.000000\n2.208939 0.013190 6.380597\nMn Si P\n12 1 3\ndirect\n0.640718 0.382480 0.323172 Mn\n0.333261 0.617044 0.674672 Mn\n0.044075 0.321961 0.619280 Mn\n0.979336 0.680605 0.388235 Mn\n0.589720 0.391836 0.948623 Mn\n0.923479 0.612456 0.049169 Mn\n0.462624 0.952376 0.608062 Mn\n0.018585 0.043873 0.395340 Mn\n0.142526 0.185413 0.972501 Mn\n0.306717 0.810884 0.024435 Mn\n0.879147 0.977659 0.815493 Mn\n0.676165 0.024699 0.180968 Mn\n0.202716 0.335024 0.251611 Si\n0.783993 0.662342 0.748118 P\n0.549896 0.252449 0.663443 P\n0.467044 0.748899 0.336878 P\n",
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{
"id": "mp-976829",
"created_at": "2022-09-04T14:48:19.585247Z",
"structure_string": "Na2 Dy6\n1.0\n3.593694 -6.224461 0.000000\n3.593694 6.224461 0.000000\n0.000000 0.000000 5.776068\nNa Dy\n2 6\ndirect\n0.333333 0.666667 0.750000 Na\n0.666667 0.333333 0.250000 Na\n0.164424 0.835576 0.250000 Dy\n0.835576 0.671152 0.750000 Dy\n0.328848 0.164424 0.750000 Dy\n0.835576 0.164424 0.750000 Dy\n0.164424 0.328848 0.250000 Dy\n0.671152 0.835576 0.250000 Dy\n",
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{
"id": "mp-1216030",
"created_at": "2022-09-04T14:48:19.634319Z",
"structure_string": "Yb4 Fe1 S7\n1.0\n1.912232 6.613141 0.000000\n-1.912232 6.613141 0.000000\n0.000000 3.087595 10.260012\nYb Fe S\n4 1 7\ndirect\n0.687423 0.687423 0.183314 Yb\n0.305582 0.305582 0.770615 Yb\n0.017744 0.017744 0.997424 Yb\n0.093752 0.093752 0.553050 Yb\n0.889694 0.889694 0.427939 Fe\n0.735545 0.735545 0.593919 S\n0.312946 0.312946 0.338235 S\n0.351157 0.351157 0.135204 S\n0.670227 0.670227 0.942341 S\n0.034487 0.034487 0.256667 S\n0.951346 0.951346 0.786573 S\n0.450098 0.450098 0.514718 S\n",
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{
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{
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"structure_string": "Fe2 Cu6 S16\n1.0\n5.701149 0.000000 0.000000\n0.000000 5.691733 0.000000\n0.000000 5.595341 11.502356\nFe Cu S\n2 6 16\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.996830 0.251034 0.750864 Cu\n0.003170 0.748966 0.249136 Cu\n0.000000 0.500000 0.000000 Cu\n0.496830 0.748966 0.749136 Cu\n0.500000 0.500000 0.500000 Cu\n0.503170 0.251034 0.250864 Cu\n0.878716 0.950437 0.951474 S\n0.902752 0.427637 0.451385 S\n0.897006 0.401145 0.200112 S\n0.904358 0.908566 0.688889 S\n0.597248 0.427637 0.951385 S\n0.595642 0.908566 0.188889 S\n0.602994 0.401145 0.700112 S\n0.621284 0.950437 0.451474 S\n0.402752 0.572363 0.048615 S\n0.378716 0.049563 0.548526 S\n0.404358 0.091434 0.811111 S\n0.397006 0.598855 0.299888 S\n0.102994 0.598855 0.799888 S\n0.095642 0.091434 0.311111 S\n0.121284 0.049563 0.048526 S\n0.097248 0.572363 0.548615 S\n",
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{
"id": "mp-764460",
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"structure_string": "Na5 Fe11 O16\n1.0\n3.097967 5.373078 0.000000\n-3.097967 5.373078 0.000000\n0.000000 3.435452 10.403590\nNa Fe O\n5 11 16\ndirect\n0.811948 0.315446 0.059722 Na\n0.315446 0.811948 0.059722 Na\n0.811672 0.314413 0.566362 Na\n0.811877 0.811877 0.063647 Na\n0.314413 0.811672 0.566362 Na\n0.063926 0.063926 0.315072 Fe\n0.315979 0.315979 0.058123 Fe\n0.564903 0.059343 0.814091 Fe\n0.063080 0.566414 0.313870 Fe\n0.566414 0.063080 0.313870 Fe\n0.811678 0.811678 0.567315 Fe\n0.564620 0.564620 0.313490 Fe\n0.061001 0.061001 0.814618 Fe\n0.562595 0.562595 0.810133 Fe\n0.313736 0.313736 0.566995 Fe\n0.059343 0.564903 0.814091 Fe\n0.957395 0.416646 0.208249 O\n0.698116 0.167950 0.430695 O\n0.198157 0.198157 0.919630 O\n0.932761 0.932761 0.213154 O\n0.701805 0.701805 0.417701 O\n0.422209 0.422209 0.700131 O\n0.426718 0.426718 0.209049 O\n0.202635 0.202635 0.424795 O\n0.445627 0.952378 0.692458 O\n0.416646 0.957395 0.208249 O\n0.952378 0.445627 0.692458 O\n0.669470 0.191117 0.925431 O\n0.191117 0.669470 0.925431 O\n0.167950 0.698116 0.430695 O\n0.926783 0.926783 0.706090 O\n0.697915 0.697915 0.913765 O\n",
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"formula_full": "Na5 Fe11 O16",
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{
"id": "mp-1180543",
"created_at": "2022-09-04T14:48:24.924555Z",
"structure_string": "Ni3 S2\n1.0\n2.035245 2.658901 2.701916\n-2.923297 4.467816 4.481970\n-1.035609 -3.310365 0.611969\nNi S\n3 2\ndirect\n0.732781 0.882996 0.749121 Ni\n0.016341 0.117004 0.749121 Ni\n0.261808 0.500000 0.523617 Ni\n0.524849 0.740330 0.989070 S\n0.464221 0.259670 0.989070 S\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 5.968981745169182,
"density_atomic": 0.07482206891235561,
"volume": 66.82520374913521,
"volume_molar": 8.048615665859439,
"formula_full": "Ni3 S2",
"formula_reduced": "Ni3S2",
"formula_anonymous": "A2B3",
"energy": -27.763189160000003,
"energy_per_atom": -5.552637832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.757189160000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.335000Z",
"spacegroup": 5
},
{
"id": "mp-768313",
"created_at": "2022-09-04T14:48:19.673350Z",
"structure_string": "Dy8 Te4 O24\n1.0\n5.321257 0.000000 0.000000\n0.000000 9.133009 0.000000\n0.000000 0.000000 10.022245\nDy Te O\n8 4 24\ndirect\n0.025586 0.396816 0.039303 Dy\n0.034992 0.282093 0.635037 Dy\n0.465008 0.717907 0.135037 Dy\n0.474414 0.603184 0.539303 Dy\n0.525586 0.103184 0.960697 Dy\n0.534992 0.217907 0.364963 Dy\n0.965008 0.782093 0.864963 Dy\n0.974414 0.896816 0.460697 Dy\n0.041069 0.005344 0.146488 Te\n0.458931 0.994656 0.646488 Te\n0.541069 0.494656 0.853512 Te\n0.958931 0.505344 0.353512 Te\n0.079709 0.654949 0.475242 O\n0.175622 0.549525 0.204939 O\n0.186458 0.859024 0.262533 O\n0.182045 0.857705 0.678757 O\n0.226301 0.384868 0.436223 O\n0.247814 0.086871 0.506395 O\n0.252186 0.913129 0.006395 O\n0.273699 0.615132 0.936223 O\n0.317955 0.142295 0.178757 O\n0.313542 0.140976 0.762533 O\n0.324378 0.450475 0.704939 O\n0.420291 0.345051 0.975242 O\n0.579709 0.845051 0.524758 O\n0.675622 0.950475 0.795061 O\n0.686458 0.640976 0.737467 O\n0.682045 0.642295 0.321243 O\n0.726301 0.115132 0.563777 O\n0.747814 0.413129 0.493605 O\n0.752186 0.586871 0.993605 O\n0.773699 0.884868 0.063777 O\n0.817955 0.357705 0.821243 O\n0.813542 0.359024 0.237467 O\n0.824378 0.049525 0.295061 O\n0.920291 0.154949 0.024758 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Dy",
"Te",
"O"
],
"chemical_system": "Dy-O-Te",
"density": 7.4811593760085575,
"density_atomic": 0.07391104889368187,
"volume": 487.0719674372986,
"volume_molar": 8.147822078215412,
"formula_full": "Dy8 Te4 O24",
"formula_reduced": "Dy2TeO6",
"formula_anonymous": "AB2C6",
"energy": -277.11951188,
"energy_per_atom": -7.697764218888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.63151188,
"band_gap": 3.0066,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:06.124000Z",
"spacegroup": 19
}
]
}