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{
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{
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{
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"formula_full": "Er1 Fe6 Sn4 Ge2",
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{
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"structure_string": "Yb2 Mo2 O8\n1.0\n-2.612715 2.612715 5.687782\n2.612715 -2.612715 5.687782\n2.612715 2.612715 -5.687782\nYb Mo O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.750000 0.250000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.589374 0.491467 0.409241 O\n0.082226 0.180133 0.590759 O\n0.508533 0.917774 0.097907 O\n0.819867 0.410626 0.902093 O\n0.241467 0.332226 0.402093 O\n0.930133 0.839374 0.597907 O\n0.667774 0.069867 0.909241 O\n0.160626 0.758533 0.090759 O\n",
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{
"id": "mp-859115",
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"structure_string": "Li2 Ni2 P8 O24\n1.0\n3.687980 8.114180 0.000000\n-3.687980 8.114180 0.000000\n0.000000 5.538611 7.788629\nLi Ni P O\n2 2 8 24\ndirect\n0.298048 0.701952 0.250000 Li\n0.701952 0.298048 0.750000 Li\n0.877484 0.122516 0.250000 Ni\n0.122516 0.877484 0.750000 Ni\n0.696234 0.026221 0.676087 P\n0.574250 0.705926 0.864290 P\n0.294074 0.425750 0.635710 P\n0.973779 0.303766 0.823913 P\n0.026221 0.696234 0.176087 P\n0.705926 0.574250 0.364290 P\n0.425750 0.294074 0.135710 P\n0.303766 0.973779 0.323913 P\n0.661232 0.840836 0.821218 O\n0.977600 0.251068 0.999073 O\n0.469732 0.224486 0.729702 O\n0.171726 0.599763 0.713223 O\n0.400237 0.828274 0.786777 O\n0.775514 0.530268 0.770298 O\n0.748932 0.022400 0.500927 O\n0.159164 0.338768 0.678782 O\n0.384905 0.477805 0.444508 O\n0.477805 0.384905 0.944508 O\n0.164665 0.971372 0.282338 O\n0.971372 0.164665 0.782338 O\n0.028628 0.835335 0.217662 O\n0.835335 0.028628 0.717662 O\n0.522195 0.615095 0.055492 O\n0.615095 0.522195 0.555492 O\n0.840836 0.661232 0.321218 O\n0.251068 0.977600 0.499073 O\n0.224486 0.469732 0.229702 O\n0.599763 0.171726 0.213223 O\n0.828274 0.400237 0.286777 O\n0.530268 0.775514 0.270298 O\n0.022400 0.748932 0.000927 O\n0.338768 0.159164 0.178782 O\n",
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"formula_full": "Li2 Ni2 P8 O24",
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{
"id": "mp-1079507",
"created_at": "2022-09-04T14:40:25.577185Z",
"structure_string": "Ce2 Fe2 Sb4\n1.0\n4.338604 0.000000 0.000000\n0.000000 4.338604 0.000000\n0.000000 0.000000 9.645558\nCe Fe Sb\n2 2 4\ndirect\n0.000000 0.500000 0.734234 Ce\n0.500000 0.000000 0.265766 Ce\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.358483 Sb\n0.500000 0.000000 0.641517 Sb\n",
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{
"id": "mp-766705",
"created_at": "2022-09-04T14:40:25.576588Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.392097 0.000000 0.000000\n0.000000 9.448920 0.000000\n0.000000 4.175714 8.791163\nLi Co P C O\n12 4 4 4 28\ndirect\n0.241351 0.107690 0.557341 Li\n0.258649 0.107690 0.057341 Li\n0.500665 0.281662 0.736335 Li\n0.999335 0.281662 0.236335 Li\n0.747145 0.355007 0.934533 Li\n0.752855 0.355007 0.434533 Li\n0.247145 0.644993 0.565467 Li\n0.252855 0.644993 0.065467 Li\n0.000665 0.718338 0.763665 Li\n0.499335 0.718338 0.263665 Li\n0.741351 0.892310 0.942659 Li\n0.758649 0.892310 0.442659 Li\n0.007733 0.265307 0.741180 Co\n0.492267 0.265307 0.241180 Co\n0.507733 0.734693 0.758820 Co\n0.992267 0.734693 0.258820 Co\n0.258433 0.408358 0.934031 P\n0.241567 0.408358 0.434031 P\n0.758433 0.591642 0.565969 P\n0.741567 0.591642 0.065969 P\n0.740336 0.043095 0.628648 C\n0.759664 0.043095 0.128648 C\n0.240336 0.956905 0.871352 C\n0.259664 0.956905 0.371352 C\n0.765049 0.066420 0.989409 O\n0.734951 0.066420 0.489409 O\n0.231608 0.102380 0.761809 O\n0.753858 0.157523 0.668183 O\n0.268392 0.102380 0.261809 O\n0.746142 0.157523 0.168183 O\n0.058528 0.316375 0.927035 O\n0.442413 0.305853 0.927444 O\n0.057587 0.305853 0.427444 O\n0.441472 0.316375 0.427035 O\n0.759226 0.423089 0.695136 O\n0.237451 0.418215 0.590781 O\n0.740774 0.423089 0.195136 O\n0.262549 0.418215 0.090781 O\n0.737451 0.581785 0.909219 O\n0.259226 0.576911 0.804864 O\n0.762549 0.581785 0.409219 O\n0.240774 0.576911 0.304864 O\n0.942413 0.694147 0.572556 O\n0.558528 0.683625 0.572965 O\n0.941472 0.683625 0.072965 O\n0.557587 0.694147 0.072556 O\n0.253858 0.842477 0.831817 O\n0.731608 0.897620 0.738191 O\n0.246142 0.842477 0.331817 O\n0.768392 0.897620 0.238191 O\n0.265049 0.933580 0.510591 O\n0.234951 0.933580 0.010591 O\n",
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{
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"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.654459 -2.865606 0.000000\n1.654459 2.865606 0.000000\n0.000000 0.000000 37.553832\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.333333 0.666667 0.708808 Te\n0.333333 0.666667 0.606296 Te\n0.333333 0.666667 0.469632 Mo\n0.333333 0.666667 0.093913 W\n0.666667 0.333333 0.281801 W\n0.666667 0.333333 0.657577 W\n0.333333 0.666667 0.326788 Se\n0.333333 0.666667 0.236818 Se\n0.666667 0.333333 0.053050 S\n0.666667 0.333333 0.428961 S\n0.666667 0.333333 0.134773 S\n0.666667 0.333333 0.510330 S\n",
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{
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"structure_string": "Li4 Ag4 F8\n1.0\n2.918585 0.000000 0.000000\n0.000000 5.690899 0.000000\n0.000000 0.000000 12.325449\nLi Ag F\n4 4 8\ndirect\n0.750000 0.890180 0.716110 Li\n0.750000 0.609820 0.216110 Li\n0.250000 0.390180 0.783890 Li\n0.250000 0.109820 0.283890 Li\n0.750000 0.792033 0.972804 Ag\n0.750000 0.707967 0.472804 Ag\n0.250000 0.292033 0.527196 Ag\n0.250000 0.207967 0.027196 Ag\n0.750000 0.405372 0.891508 F\n0.750000 0.433208 0.677913 F\n0.750000 0.094628 0.391508 F\n0.750000 0.066792 0.177913 F\n0.250000 0.933208 0.822087 F\n0.250000 0.905372 0.608492 F\n0.250000 0.566792 0.322087 F\n0.250000 0.594628 0.108492 F\n",
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{
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"created_at": "2022-09-04T14:40:25.566922Z",
"structure_string": "La4 Yb4 S12\n1.0\n7.160102 0.000000 0.000000\n0.000000 7.784101 0.000000\n0.000000 0.000000 8.948714\nLa Yb S\n4 4 12\ndirect\n0.476683 0.599745 0.507469 La\n0.523317 0.400255 0.007469 La\n0.976683 0.900255 0.007469 La\n0.023317 0.099745 0.507469 La\n0.998889 0.506483 0.259048 Yb\n0.001111 0.493517 0.759048 Yb\n0.498889 0.993517 0.759048 Yb\n0.501111 0.006483 0.259048 Yb\n0.182510 0.804609 0.673314 S\n0.817490 0.195391 0.173314 S\n0.682510 0.695391 0.173314 S\n0.317490 0.304609 0.673314 S\n0.185687 0.814926 0.339152 S\n0.814313 0.185074 0.839152 S\n0.685687 0.685074 0.839152 S\n0.314313 0.314926 0.339152 S\n0.188166 0.589412 0.007017 S\n0.811834 0.410588 0.507017 S\n0.688166 0.910588 0.507017 S\n0.311834 0.089412 0.007017 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Yb",
"S"
],
"chemical_system": "La-S-Yb",
"density": 5.435386724083619,
"density_atomic": 0.04009975284830067,
"volume": 498.7561912329231,
"volume_molar": 15.017899942630704,
"formula_full": "La4 Yb4 S12",
"formula_reduced": "LaYbS3",
"formula_anonymous": "ABC3",
"energy": -116.36739833,
"energy_per_atom": -5.8183699165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.33139833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9266365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.499000Z",
"spacegroup": 33
},
{
"id": "mp-20140",
"created_at": "2022-09-04T14:40:25.566767Z",
"structure_string": "Rb2 Fe1 Cu1 C6 N6\n1.0\n0.000000 5.156814 5.156814\n5.156814 0.000000 5.156814\n5.156814 5.156814 0.000000\nRb Fe Cu C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.182089 0.182089 0.817911 C\n0.817911 0.817911 0.182089 C\n0.817911 0.182089 0.817911 C\n0.182089 0.817911 0.817911 C\n0.182089 0.817911 0.182089 C\n0.817911 0.182089 0.182089 C\n0.296535 0.703465 0.703465 N\n0.703465 0.296535 0.703465 N\n0.703465 0.703465 0.296535 N\n0.296535 0.296535 0.703465 N\n0.296535 0.703465 0.296535 N\n0.703465 0.296535 0.296535 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Rb",
"Fe",
"Cu",
"C",
"N"
],
"chemical_system": "C-Cu-Fe-N-Rb",
"density": 2.7028941877359096,
"density_atomic": 0.058337200646215226,
"volume": 274.2675312281725,
"volume_molar": 10.322985493460942,
"formula_full": "Rb2 Fe1 Cu1 C6 N6",
"formula_reduced": "Rb2FeCu(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -121.68057878,
"energy_per_atom": -7.60503617375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.51457878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9994311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.399000Z",
"spacegroup": 225
}
]
}