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{
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{
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"structure_string": "Ba10 Zn4 Cu1 W5 O30\n1.0\n2.916423 9.673713 0.000000\n-2.916423 9.673713 0.000000\n0.000000 7.032237 12.439593\nBa Zn Cu W O\n10 4 1 5 30\ndirect\n0.399997 0.399997 0.650026 Ba\n0.999995 0.999995 0.249601 Ba\n0.599688 0.599688 0.850464 Ba\n0.200019 0.200019 0.449987 Ba\n0.800307 0.800307 0.049914 Ba\n0.600003 0.600003 0.349974 Ba\n0.199693 0.199693 0.950086 Ba\n0.799981 0.799981 0.550013 Ba\n0.400312 0.400312 0.149536 Ba\n0.000005 0.000005 0.750399 Ba\n0.599970 0.599970 0.600039 Zn\n0.200034 0.200034 0.200047 Zn\n0.799966 0.799966 0.799953 Zn\n0.400030 0.400030 0.399961 Zn\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 W\n0.599869 0.599869 0.099850 W\n0.199826 0.199826 0.700263 W\n0.800174 0.800174 0.299737 W\n0.400131 0.400131 0.900150 W\n0.904836 0.904836 0.642757 O\n0.504818 0.504818 0.242797 O\n0.104759 0.104759 0.842855 O\n0.704929 0.704929 0.442604 O\n0.304805 0.304805 0.042775 O\n0.190402 0.714370 0.452429 O\n0.790419 0.314328 0.052370 O\n0.390432 0.914392 0.652379 O\n0.990413 0.514327 0.252388 O\n0.590495 0.114434 0.852438 O\n0.285630 0.809598 0.547571 O\n0.885566 0.409505 0.147562 O\n0.485673 0.009587 0.747612 O\n0.085608 0.609568 0.347621 O\n0.685672 0.209581 0.947630 O\n0.095164 0.095164 0.357243 O\n0.695195 0.695195 0.957225 O\n0.295071 0.295071 0.557396 O\n0.895241 0.895241 0.157145 O\n0.495182 0.495182 0.757203 O\n0.809598 0.285630 0.547571 O\n0.409505 0.885566 0.147562 O\n0.009587 0.485673 0.747612 O\n0.609568 0.085608 0.347621 O\n0.209581 0.685672 0.947630 O\n0.714370 0.190402 0.452429 O\n0.314328 0.790419 0.052370 O\n0.914392 0.390432 0.652379 O\n0.514327 0.990413 0.252388 O\n0.114434 0.590495 0.852438 O\n",
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"elements": [
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"Cu",
"W",
"O"
],
"chemical_system": "Ba-Cu-O-W-Zn",
"density": 7.328233854850629,
"density_atomic": 0.07123445799497109,
"volume": 701.9074954361249,
"volume_molar": 8.453971476030805,
"formula_full": "Ba10 Zn4 Cu1 W5 O30",
"formula_reduced": "Ba10Zn4Cu(WO6)5",
"formula_anonymous": "AB4C5D10E30",
"energy": -371.92222321,
"energy_per_atom": -7.438444464200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.12222321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.396000Z",
"spacegroup": 12
},
{
"id": "mp-1175910",
"created_at": "2022-09-04T14:39:09.438344Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.916168 0.000000 0.000000\n1.517888 6.304589 0.000000\n1.297196 0.101190 7.670079\nLi Mn Co O\n9 2 5 16\ndirect\n0.936760 0.880003 0.369857 Li\n0.682668 0.369851 0.882863 Li\n0.573645 0.137933 0.608242 Li\n0.314910 0.613627 0.136731 Li\n0.188194 0.367612 0.880930 Li\n0.810964 0.617210 0.132487 Li\n0.440623 0.884138 0.369100 Li\n0.060163 0.131267 0.620461 Li\n0.628948 0.252897 0.248702 Li\n0.996169 0.999311 0.004830 Mn\n0.875092 0.751414 0.748058 Mn\n0.751963 0.505665 0.495218 Co\n0.500451 0.001539 0.004813 Co\n0.260953 0.489685 0.487030 Co\n0.376422 0.738388 0.746524 Co\n0.120866 0.252305 0.249869 Co\n0.200515 0.938212 0.178817 O\n0.956236 0.461177 0.675871 O\n0.849138 0.214263 0.434480 O\n0.608243 0.708973 0.924182 O\n0.456235 0.450525 0.694655 O\n0.081744 0.701955 0.924167 O\n0.728795 0.944957 0.162512 O\n0.330132 0.198930 0.440905 O\n0.660653 0.803222 0.576231 O\n0.400412 0.288108 0.067711 O\n0.276567 0.036068 0.835422 O\n0.038689 0.557503 0.310263 O\n0.920047 0.291150 0.060197 O\n0.531762 0.566211 0.335505 O\n0.138519 0.798500 0.576775 O\n0.803519 0.047400 0.816589 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.196537996642929,
"density_atomic": 0.11185434609521579,
"volume": 286.0863356418897,
"volume_molar": 5.3839130710877035,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.36604163,
"energy_per_atom": -6.5114388009375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -185.84804163,
"band_gap": 0.5143,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.275000Z",
"spacegroup": 1
},
{
"id": "mp-1206076",
"created_at": "2022-09-04T14:39:12.291511Z",
"structure_string": "Pr2 Mn2 Si4\n1.0\n0.000000 0.000000 4.213442\n4.332067 0.000000 0.000000\n-2.166033 8.171912 0.000000\nPr Mn Si\n2 2 4\ndirect\n0.250000 0.393818 0.787637 Pr\n0.750000 0.606182 0.212363 Pr\n0.250000 0.186551 0.373102 Mn\n0.750000 0.813449 0.626898 Mn\n0.250000 0.042470 0.084941 Si\n0.750000 0.957530 0.915059 Si\n0.250000 0.749218 0.498435 Si\n0.750000 0.250782 0.501565 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pr",
"Mn",
"Si"
],
"chemical_system": "Mn-Pr-Si",
"density": 5.611158530285701,
"density_atomic": 0.05363325077766412,
"volume": 149.1611991442377,
"volume_molar": 11.228371714712388,
"formula_full": "Pr2 Mn2 Si4",
"formula_reduced": "PrMnSi2",
"formula_anonymous": "ABC2",
"energy": -53.33974435,
"energy_per_atom": -6.66746804375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.62374435,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.694388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.737000Z",
"spacegroup": 63
}
]
}