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{
"id": "mp-1027358",
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{
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"structure_string": "Li3 Cr5 O10\n1.0\n5.130149 0.000000 0.000000\n-1.713556 5.718602 0.000000\n-0.878431 -1.892114 6.304751\nLi Cr O\n3 5 10\ndirect\n0.203220 0.901488 0.901801 Li\n0.796780 0.098512 0.098199 Li\n0.000000 0.500000 0.500000 Li\n0.398765 0.796353 0.306094 Cr\n0.000000 0.000000 0.500000 Cr\n0.202741 0.401163 0.903864 Cr\n0.601235 0.203647 0.693906 Cr\n0.797259 0.598837 0.096136 Cr\n0.290309 0.872789 0.587599 O\n0.491682 0.729800 0.021348 O\n0.088810 0.923446 0.211390 O\n0.278747 0.317071 0.616492 O\n0.709691 0.127211 0.412401 O\n0.508318 0.270200 0.978652 O\n0.911190 0.076554 0.788610 O\n0.094874 0.471208 0.185532 O\n0.721253 0.682929 0.383508 O\n0.905126 0.528792 0.814468 O\n",
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{
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"structure_string": "Zn2 Co4 P4 O20\n1.0\n0.000000 5.431297 8.384643\n3.498999 0.000000 8.384643\n3.498999 5.431297 0.000000\nZn Co P O\n2 4 4 20\ndirect\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.792070 0.792070 0.207930 P\n0.457930 0.457930 0.042070 P\n0.207930 0.207930 0.792070 P\n0.042070 0.042070 0.457930 P\n0.963510 0.338457 0.009110 O\n0.416269 0.416269 0.583731 O\n0.907738 0.068659 0.362969 O\n0.240890 0.561077 0.286490 O\n0.338457 0.963510 0.688923 O\n0.342262 0.181341 0.887031 O\n0.833731 0.833731 0.666269 O\n0.583731 0.583731 0.416269 O\n0.666269 0.666269 0.833731 O\n0.286490 0.911543 0.240890 O\n0.688923 0.009110 0.338457 O\n0.561077 0.240890 0.911543 O\n0.009110 0.688923 0.963510 O\n0.068659 0.907738 0.660633 O\n0.589367 0.887031 0.181341 O\n0.362969 0.660633 0.907738 O\n0.887031 0.589367 0.342262 O\n0.660633 0.362969 0.068659 O\n0.911543 0.286490 0.561077 O\n0.181341 0.342262 0.589367 O\n",
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{
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{
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"created_at": "2022-09-04T14:46:17.928657Z",
"structure_string": "Ho2 Ga1 Co2\n1.0\n-4.031950 0.000000 0.000000\n-2.015975 -2.711124 4.158012\n-2.015975 2.711124 4.158012\nHo Ga Co\n2 1 2\ndirect\n0.205844 0.294156 0.294156 Ho\n0.794156 0.705844 0.705844 Ho\n0.000000 0.000000 0.000000 Ga\n0.500000 0.285864 0.714136 Co\n0.500000 0.714136 0.285864 Co\n",
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{
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"structure_string": "Nd4 Al2 Ge12\n1.0\n4.387757 4.204984 0.000000\n-4.387757 4.204984 0.000000\n0.000000 2.144961 10.497358\nNd Al Ge\n4 2 12\ndirect\n0.837860 0.334076 0.662296 Nd\n0.334076 0.837860 0.662296 Nd\n0.162140 0.665924 0.337704 Nd\n0.665924 0.162140 0.337704 Nd\n0.799615 0.799615 0.804521 Al\n0.200385 0.200385 0.195479 Al\n0.146822 0.146822 0.436994 Ge\n0.853178 0.853178 0.563006 Ge\n0.360589 0.360589 0.582171 Ge\n0.639411 0.639411 0.417829 Ge\n0.065643 0.492813 0.884749 Ge\n0.492813 0.065643 0.884749 Ge\n0.934357 0.507187 0.115251 Ge\n0.507187 0.934357 0.115251 Ge\n0.069166 0.069166 0.885049 Ge\n0.930834 0.930834 0.114951 Ge\n0.488874 0.488874 0.884804 Ge\n0.511126 0.511126 0.115196 Ge\n",
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{
"id": "mp-1327109",
"created_at": "2022-09-04T14:46:17.969057Z",
"structure_string": "Ca8 Ti16 O32\n1.0\n3.075141 5.594890 0.000000\n-3.075141 5.594890 0.000000\n0.000000 4.275491 20.253885\nCa Ti O\n8 16 32\ndirect\n0.660222 0.660222 0.027496 Ca\n0.122384 0.122384 0.123985 Ca\n0.910018 0.910018 0.282879 Ca\n0.372743 0.372743 0.374910 Ca\n0.624672 0.624672 0.625353 Ca\n0.499935 0.499935 0.499256 Ca\n0.873237 0.873237 0.874889 Ca\n0.742773 0.742773 0.754340 Ca\n0.621482 0.129647 0.125897 Ti\n0.259123 0.259123 0.244203 Ti\n0.129647 0.621482 0.125897 Ti\n0.151823 0.151823 0.533240 Ti\n0.879832 0.379197 0.372220 Ti\n0.602263 0.602263 0.219580 Ti\n0.399976 0.399976 0.783266 Ti\n0.379197 0.879832 0.372220 Ti\n0.119842 0.629224 0.625804 Ti\n0.850399 0.850399 0.466605 Ti\n0.629224 0.119842 0.625804 Ti\n0.896763 0.340406 0.881565 Ti\n0.340406 0.896763 0.881565 Ti\n0.097930 0.097930 0.716671 Ti\n0.004735 0.004735 0.997626 Ti\n0.351836 0.351836 0.971009 Ti\n0.266337 0.806262 0.062384 O\n0.923828 0.923828 0.175840 O\n0.806262 0.266337 0.062384 O\n0.832429 0.832429 0.066995 O\n0.447511 0.447511 0.190009 O\n0.512063 0.065710 0.311294 O\n0.446794 0.945543 0.189340 O\n0.176438 0.176438 0.438183 O\n0.065710 0.512063 0.311294 O\n0.320399 0.320399 0.063780 O\n0.089364 0.089364 0.314587 O\n0.945543 0.446794 0.189340 O\n0.818484 0.286750 0.565909 O\n0.700623 0.700623 0.430125 O\n0.721053 0.181946 0.430728 O\n0.426444 0.426444 0.687989 O\n0.286750 0.818484 0.565909 O\n0.571995 0.571995 0.313124 O\n0.303609 0.303609 0.564903 O\n0.181946 0.721053 0.430728 O\n0.944380 0.944380 0.685298 O\n0.072567 0.530401 0.817684 O\n0.964090 0.431982 0.684358 O\n0.671671 0.671671 0.919568 O\n0.530401 0.072567 0.817684 O\n0.823929 0.823929 0.562418 O\n0.544598 0.544598 0.816054 O\n0.431982 0.964090 0.684358 O\n0.193847 0.193847 0.944952 O\n0.190535 0.695278 0.941637 O\n0.072625 0.072625 0.813228 O\n0.695278 0.190535 0.941637 O\n",
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{
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{
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"structure_string": "La4 Ho1 C10\n1.0\n0.000000 3.250275 13.624214\n2.778946 0.000000 13.624214\n2.778946 3.250275 0.000000\nLa Ho C\n4 1 10\ndirect\n0.401053 0.401053 0.598947 La\n0.800440 0.800440 0.199560 La\n0.199560 0.199560 0.800440 La\n0.598947 0.598947 0.401053 La\n0.000000 0.000000 0.000000 Ho\n0.194884 0.995518 0.004482 C\n0.799829 0.599988 0.400012 C\n0.400012 0.200171 0.799829 C\n0.600371 0.399629 0.600371 C\n0.004482 0.805116 0.194884 C\n0.599988 0.799829 0.200171 C\n0.200171 0.400012 0.599988 C\n0.805116 0.004482 0.995518 C\n0.995518 0.194884 0.805116 C\n0.399629 0.600371 0.399629 C\n",
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"structure_string": "Fe10 O14 F6\n1.0\n4.669873 0.000000 0.000000\n0.223834 4.669320 0.000000\n0.019960 0.102996 15.216593\nFe O F\n10 14 6\ndirect\n0.997261 0.003877 0.990792 Fe\n0.017329 0.973170 0.804393 Fe\n0.999521 0.006511 0.599910 Fe\n0.013192 0.014574 0.401129 Fe\n0.003970 0.005868 0.203635 Fe\n0.489851 0.506191 0.905403 Fe\n0.475612 0.477832 0.498474 Fe\n0.524292 0.540209 0.694610 Fe\n0.475890 0.477139 0.299528 Fe\n0.500149 0.503535 0.100866 Fe\n0.200257 0.195355 0.898648 O\n0.180102 0.186000 0.502783 O\n0.184988 0.186161 0.299465 O\n0.302617 0.698443 0.008379 O\n0.328217 0.686805 0.798928 O\n0.301825 0.699901 0.596203 O\n0.297357 0.685507 0.399509 O\n0.306253 0.691383 0.199022 O\n0.690045 0.309697 0.005676 O\n0.694945 0.309623 0.597758 O\n0.683642 0.298969 0.399509 O\n0.689010 0.308086 0.198811 O\n0.804243 0.798266 0.900196 O\n0.826258 0.821612 0.697597 O\n0.211208 0.203294 0.700986 F\n0.189242 0.196783 0.101007 F\n0.712578 0.302968 0.796202 F\n0.795598 0.800689 0.497858 F\n0.807345 0.813481 0.102644 F\n0.797204 0.798070 0.300077 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.486320801283403,
"density_atomic": 0.09041596503868353,
"volume": 331.7998097699318,
"volume_molar": 6.660483861919176,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.30056556,
"energy_per_atom": -7.243352185333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.35056556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0024507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.701000Z",
"spacegroup": 1
},
{
"id": "mp-1520448",
"created_at": "2022-09-04T14:46:18.014555Z",
"structure_string": "Sr2 Tb1 Se1 O6\n1.0\n0.000000 -4.144134 -4.144134\n4.144134 0.000000 -4.144134\n4.144134 -4.144134 0.000000\nSr Tb Se O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 -0.000000 Se\n0.766019 0.233981 0.233981 O\n0.233981 0.766019 0.766019 O\n0.766019 0.233981 0.766019 O\n0.233981 0.766019 0.233981 O\n0.766019 0.766019 0.233981 O\n0.233981 0.233981 0.766019 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tb",
"Se",
"O"
],
"chemical_system": "O-Se-Sr-Tb",
"density": 5.939356353043009,
"density_atomic": 0.070253608285613,
"volume": 142.3414432942068,
"volume_molar": 8.572002074992715,
"formula_full": "Sr2 Tb1 Se1 O6",
"formula_reduced": "Sr2TbSeO6",
"formula_anonymous": "ABC2D6",
"energy": -67.71293503999999,
"energy_per_atom": -6.771293503999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -63.59093504,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.3293521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.074000Z",
"spacegroup": 225
}
]
}