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{
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{
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"structure_string": "Ca2 Cu9 O13\n1.0\n1.538480 4.952104 0.000000\n-1.538480 4.952104 0.000000\n0.000000 2.422607 16.218188\nCa Cu O\n2 9 13\ndirect\n0.783904 0.783904 0.228509 Ca\n0.216096 0.216096 0.771491 Ca\n0.500000 0.500000 0.500000 Cu\n0.353382 0.353382 0.037925 Cu\n0.646618 0.646618 0.962075 Cu\n0.248526 0.248526 0.421417 Cu\n0.751474 0.751474 0.578583 Cu\n0.062579 0.062579 0.119504 Cu\n0.937421 0.937421 0.880496 Cu\n0.004338 0.004338 0.336957 Cu\n0.995662 0.995662 0.663043 Cu\n0.000000 0.000000 0.000000 O\n0.116546 0.116546 0.226867 O\n0.883454 0.883454 0.773133 O\n0.700960 0.700960 0.071407 O\n0.299040 0.299040 0.928593 O\n0.422467 0.422467 0.138409 O\n0.577533 0.577533 0.861591 O\n0.373166 0.373166 0.322703 O\n0.626834 0.626834 0.677297 O\n0.608571 0.608571 0.388354 O\n0.391429 0.391429 0.611646 O\n0.867348 0.867348 0.471407 O\n0.132652 0.132652 0.528593 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O",
"density": 5.779164019447894,
"density_atomic": 0.09711745744603982,
"volume": 247.12343826891086,
"volume_molar": 6.200883876460632,
"formula_full": "Ca2 Cu9 O13",
"formula_reduced": "Ca2Cu9O13",
"formula_anonymous": "A2B9C13",
"energy": -134.94699594,
"energy_per_atom": -5.6227914975,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -126.01599594,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:51.001000Z",
"spacegroup": 12
},
{
"id": "mp-1224150",
"created_at": "2022-09-04T14:40:17.195240Z",
"structure_string": "K3 Mg4 Si4 O14\n1.0\n-2.561460 -4.437723 0.000384\n-2.563550 4.438901 -0.000215\n0.000452 0.000944 -13.279731\nK Mg Si O\n3 4 4 14\ndirect\n0.330627 0.655677 0.750066 K\n0.669001 0.324684 0.750056 K\n0.680161 0.339139 0.249827 K\n0.334508 0.665756 0.493238 Mg\n0.667266 0.332993 0.500759 Mg\n0.667285 0.332921 0.999406 Mg\n0.334591 0.665843 0.006943 Mg\n0.999531 0.995514 0.620754 Si\n0.003813 0.000916 0.376121 Si\n0.003774 0.001080 0.123865 Si\n0.999587 0.995613 0.879226 Si\n0.311308 0.995709 0.909095 O\n0.688063 0.685282 0.908794 O\n0.000252 0.307065 0.909477 O\n0.698872 0.005990 0.087624 O\n0.313151 0.305121 0.088228 O\n0.997421 0.690859 0.087752 O\n0.699092 0.005957 0.412367 O\n0.312929 0.304936 0.411756 O\n0.997423 0.691157 0.412205 O\n0.311194 0.995706 0.590889 O\n0.688110 0.685345 0.591198 O\n0.000174 0.306995 0.590489 O\n0.000869 0.996768 0.749981 O\n0.000998 0.000973 0.249884 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 3.0281645511739157,
"density_atomic": 0.08276337857829114,
"volume": 302.06596721218807,
"volume_molar": 7.276335093429366,
"formula_full": "K3 Mg4 Si4 O14",
"formula_reduced": "K3Mg4(Si2O7)2",
"formula_anonymous": "A3B4C4D14",
"energy": -173.74898793,
"energy_per_atom": -6.9499595172,
"energy_above_hull": null,
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"energy_uncorrected": -164.13098793,
"band_gap": 0.0,
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"total_magnetization": 1.0015816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.801000Z",
"spacegroup": 6
},
{
"id": "mp-849736",
"created_at": "2022-09-04T14:40:17.202145Z",
"structure_string": "Mn2 P10 O30\n1.0\n13.693849 0.000000 0.000000\n0.000000 5.039880 0.000000\n0.000000 1.839846 8.871402\nMn P O\n2 10 30\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.358504 0.007606 0.475729 P\n0.141496 0.007606 0.475729 P\n0.923013 0.644459 0.812742 P\n0.576987 0.644459 0.812742 P\n0.250000 0.548515 0.006111 P\n0.750000 0.451485 0.993889 P\n0.423013 0.355541 0.187258 P\n0.076987 0.355541 0.187258 P\n0.858504 0.992394 0.524271 P\n0.641496 0.992394 0.524271 P\n0.750000 0.957620 0.465728 O\n0.973591 0.778044 0.919624 O\n0.526409 0.778044 0.919624 O\n0.250000 0.777531 0.869126 O\n0.853616 0.867811 0.697761 O\n0.646384 0.867811 0.697761 O\n0.926229 0.834566 0.440664 O\n0.573771 0.834566 0.440664 O\n0.377659 0.704324 0.504249 O\n0.122341 0.704324 0.504249 O\n0.983033 0.499143 0.710267 O\n0.516967 0.499143 0.710267 O\n0.838931 0.428496 0.881600 O\n0.661069 0.428496 0.881600 O\n0.750000 0.710618 0.053506 O\n0.250000 0.289382 0.946494 O\n0.338931 0.571504 0.118400 O\n0.161069 0.571504 0.118400 O\n0.483033 0.500857 0.289733 O\n0.016967 0.500857 0.289733 O\n0.877659 0.295676 0.495751 O\n0.622341 0.295676 0.495751 O\n0.426229 0.165434 0.559336 O\n0.073771 0.165434 0.559336 O\n0.353616 0.132189 0.302239 O\n0.146384 0.132189 0.302239 O\n0.750000 0.222469 0.130874 O\n0.473591 0.221956 0.080376 O\n0.026409 0.221956 0.080376 O\n0.250000 0.042380 0.534272 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.439823910707087,
"density_atomic": 0.06859797575609955,
"volume": 612.2629645710132,
"volume_molar": 8.778889892336988,
"formula_full": "Mn2 P10 O30",
"formula_reduced": "Mn(PO3)5",
"formula_anonymous": "AB5C15",
"energy": -317.58789917,
"energy_per_atom": -7.5616166469047625,
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"updated_at": "2021-11-28T01:35:02.187000Z",
"spacegroup": 11
}
]
}