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{
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{
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{
"id": "mp-1030155",
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"structure_string": "Te8 Mo3 W1\n1.0\n1.779665 -3.082470 0.000000\n1.779665 3.082470 0.000000\n0.000000 0.000000 40.107200\nTe Mo W\n8 3 1\ndirect\n0.000000 0.000000 0.327013 Te\n0.000000 0.000000 0.702711 Te\n0.333333 0.666667 0.048732 Te\n0.333333 0.666667 0.424310 Te\n0.333333 0.666667 0.139139 Te\n0.333333 0.666667 0.515002 Te\n0.000000 0.000000 0.236591 Te\n0.000000 0.000000 0.612325 Te\n0.000000 0.000000 0.093912 Mo\n0.333333 0.666667 0.281802 Mo\n0.333333 0.666667 0.657544 Mo\n0.000000 0.000000 0.469667 W\n",
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{
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{
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{
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"structure_string": "Nd26 B8 O52\n1.0\n12.775934 0.000000 0.000000\n0.000000 6.799471 0.000000\n0.000000 2.419082 14.222069\nNd B O\n26 8 52\ndirect\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.611006 0.487286 0.586309 Nd\n0.111006 0.512714 0.913691 Nd\n0.388994 0.512714 0.413691 Nd\n0.888994 0.487286 0.086309 Nd\n0.692044 0.856699 0.971176 Nd\n0.192044 0.143301 0.528824 Nd\n0.307956 0.143301 0.028824 Nd\n0.807956 0.856699 0.471176 Nd\n0.885099 0.328287 0.555587 Nd\n0.385099 0.671713 0.944413 Nd\n0.114901 0.671713 0.444413 Nd\n0.614901 0.328287 0.055587 Nd\n0.801441 0.375849 0.838622 Nd\n0.301441 0.624151 0.661378 Nd\n0.198559 0.624151 0.161378 Nd\n0.698559 0.375849 0.338622 Nd\n0.999340 0.766745 0.668287 Nd\n0.499340 0.233255 0.831713 Nd\n0.000660 0.233255 0.331713 Nd\n0.500660 0.766745 0.168287 Nd\n0.713560 0.944164 0.700581 Nd\n0.213560 0.055836 0.799419 Nd\n0.286440 0.055836 0.299419 Nd\n0.786440 0.944164 0.200581 Nd\n0.904498 0.860583 0.837184 B\n0.404498 0.139417 0.662816 B\n0.095502 0.139417 0.162816 B\n0.595502 0.860583 0.337184 B\n0.550985 0.677907 0.789626 B\n0.050985 0.322093 0.710374 B\n0.449015 0.322093 0.210374 B\n0.949015 0.677907 0.289626 B\n0.351228 0.989850 0.629153 O\n0.851228 0.010150 0.870847 O\n0.648772 0.010150 0.370847 O\n0.148772 0.989850 0.129153 O\n0.012017 0.838245 0.848345 O\n0.512017 0.161755 0.651655 O\n0.987983 0.161755 0.151655 O\n0.487983 0.838245 0.348345 O\n0.849469 0.734066 0.788288 O\n0.349469 0.265934 0.711712 O\n0.150531 0.265934 0.211712 O\n0.650531 0.734066 0.288288 O\n0.631215 0.575201 0.754720 O\n0.131215 0.424799 0.745280 O\n0.368785 0.424799 0.245280 O\n0.868785 0.575201 0.254720 O\n0.951112 0.400105 0.710797 O\n0.451112 0.599895 0.789203 O\n0.048888 0.599895 0.289203 O\n0.548888 0.400105 0.210797 O\n0.574225 0.852731 0.825330 O\n0.074225 0.147269 0.674670 O\n0.425775 0.147269 0.174670 O\n0.925775 0.852731 0.325330 O\n0.654992 0.839075 0.568843 O\n0.154992 0.160925 0.931157 O\n0.345008 0.160925 0.431157 O\n0.845008 0.839075 0.068843 O\n0.054484 0.654496 0.049546 O\n0.554484 0.345504 0.450454 O\n0.945516 0.345504 0.950454 O\n0.445516 0.654496 0.549546 O\n0.738375 0.280376 0.678366 O\n0.238375 0.719624 0.821634 O\n0.261625 0.719624 0.321634 O\n0.761625 0.280376 0.178366 O\n0.864395 0.976431 0.606244 O\n0.364395 0.023569 0.893756 O\n0.135605 0.023569 0.393756 O\n0.635605 0.976431 0.106244 O\n0.751250 0.520540 0.978401 O\n0.251250 0.479460 0.521599 O\n0.248750 0.479460 0.021599 O\n0.748750 0.520540 0.478401 O\n0.156507 0.805789 0.590207 O\n0.656507 0.194211 0.909793 O\n0.843493 0.194211 0.409793 O\n0.343493 0.805789 0.090207 O\n0.953829 0.665779 0.531098 O\n0.453829 0.334221 0.968902 O\n0.046171 0.334221 0.468902 O\n0.546171 0.665779 0.031098 O\n",
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{
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{
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"id": "mp-1226433",
"created_at": "2022-09-04T14:48:16.867156Z",
"structure_string": "Cr12 Ga4 S24\n1.0\n3.535234 -6.123205 0.000000\n3.535234 6.123205 0.000000\n0.000000 0.000000 17.320276\nCr Ga S\n12 4 24\ndirect\n0.169627 0.830373 0.209407 Cr\n0.843212 0.156788 0.539820 Cr\n0.504507 0.495493 0.871368 Cr\n0.169627 0.339254 0.209407 Cr\n0.843212 0.686424 0.539820 Cr\n0.504507 0.009014 0.871368 Cr\n0.333333 0.666667 0.040672 Cr\n0.000000 0.000000 0.383428 Cr\n0.666667 0.333333 0.714161 Cr\n0.660746 0.830373 0.209407 Cr\n0.313576 0.156788 0.539820 Cr\n0.990986 0.495493 0.871368 Cr\n0.000000 0.000000 0.999686 Ga\n0.666667 0.333333 0.335591 Ga\n0.333333 0.666667 0.664424 Ga\n0.666667 0.333333 0.082760 Ga\n0.179589 0.820411 0.955284 S\n0.846587 0.153413 0.288402 S\n0.513035 0.486965 0.621587 S\n0.179589 0.359178 0.955284 S\n0.846587 0.693173 0.288402 S\n0.513035 0.026069 0.621587 S\n0.333333 0.666667 0.801117 S\n0.000000 0.000000 0.134898 S\n0.666667 0.333333 0.468534 S\n0.640822 0.820411 0.955284 S\n0.306827 0.153413 0.288402 S\n0.973931 0.486965 0.621587 S\n0.820351 0.179649 0.795972 S\n0.486593 0.513407 0.127774 S\n0.154461 0.845539 0.460876 S\n0.820351 0.640702 0.795972 S\n0.486593 0.973185 0.127774 S\n0.154461 0.308923 0.460876 S\n0.666667 0.333333 0.949136 S\n0.333333 0.666667 0.280998 S\n0.000000 0.000000 0.616460 S\n0.359298 0.179649 0.795972 S\n0.026815 0.513407 0.127774 S\n0.691077 0.845539 0.460876 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"S"
],
"chemical_system": "Cr-Ga-S",
"density": 3.7034700587009377,
"density_atomic": 0.05334309652146475,
"volume": 749.8627302954635,
"volume_molar": 11.289447281292995,
"formula_full": "Cr12 Ga4 S24",
"formula_reduced": "Cr3GaS6",
"formula_anonymous": "AB3C6",
"energy": -267.0849234,
"energy_per_atom": -6.677123085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.0129234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.1831085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.040000Z",
"spacegroup": 156
},
{
"id": "mp-1102898",
"created_at": "2022-09-04T14:48:16.633273Z",
"structure_string": "K6 Ni2 O4\n1.0\n6.113448 0.000000 0.000000\n0.000000 6.113448 0.000000\n0.000000 0.000000 7.041111\nK Ni O\n6 2 4\ndirect\n0.000000 0.500000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.707637 0.707637 0.500000 O\n0.292363 0.292363 0.500000 O\n0.792363 0.207637 0.000000 O\n0.207637 0.792363 0.000000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Ni",
"O"
],
"chemical_system": "K-Ni-O",
"density": 2.6248340837517645,
"density_atomic": 0.045600290583775696,
"volume": 263.15621778668066,
"volume_molar": 13.206364878171723,
"formula_full": "K6 Ni2 O4",
"formula_reduced": "K3NiO2",
"formula_anonymous": "AB2C3",
"energy": -51.62198043000001,
"energy_per_atom": -4.3018317025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.79198043,
"band_gap": 1.8159,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9997776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:42.621000Z",
"spacegroup": 136
}
]
}