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{
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{
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"structure_string": "Zn2 Cr4 Se4 S4\n1.0\n0.000000 5.166315 5.166315\n5.166315 0.000000 5.166315\n5.166315 5.166315 0.000000\nZn Cr Se S\n2 4 4 4\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.637901 0.120700 0.120700 Cr\n0.120700 0.637901 0.120700 Cr\n0.120700 0.120700 0.637901 Cr\n0.120700 0.120700 0.120700 Cr\n0.906109 0.364630 0.364630 Se\n0.364630 0.906109 0.364630 Se\n0.364630 0.364630 0.906109 Se\n0.364630 0.364630 0.364630 Se\n0.341861 0.886046 0.886046 S\n0.886046 0.341861 0.886046 S\n0.886046 0.886046 0.341861 S\n0.886046 0.886046 0.886046 S\n",
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{
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"structure_string": "Cr4 In1 Ag1 Se8\n1.0\n0.000000 5.426427 5.426427\n5.426427 0.000000 5.426427\n5.426427 5.426427 0.000000\nCr In Ag Se\n4 1 1 8\ndirect\n0.378947 0.378947 0.378947 Cr\n0.378947 0.863158 0.378947 Cr\n0.863158 0.378947 0.378947 Cr\n0.378947 0.378947 0.863158 Cr\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Ag\n0.140326 0.140326 0.140326 Se\n0.140326 0.579021 0.140326 Se\n0.579021 0.140326 0.140326 Se\n0.140326 0.140326 0.579021 Se\n0.610291 0.610291 0.610291 Se\n0.610291 0.169128 0.610291 Se\n0.169128 0.610291 0.610291 Se\n0.610291 0.610291 0.169128 Se\n",
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"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n5.177231 0.000000 0.000000\n-1.954790 7.151113 0.000000\n-1.365311 -2.663756 9.853105\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.360722 0.105068 0.288792 Li\n0.130630 0.387637 0.215279 Li\n0.868783 0.616779 0.780910 Li\n0.643013 0.894055 0.715451 Li\n0.749865 0.748402 0.251033 Mn\n0.504372 0.502268 0.501395 Mn\n0.993634 0.997154 0.999875 V\n0.250643 0.250843 0.747789 V\n0.612626 0.294605 0.062537 P\n0.877548 0.200170 0.434273 P\n0.133262 0.801541 0.568043 P\n0.373766 0.702613 0.934249 P\n0.154482 0.792358 0.138123 H\n0.347352 0.703867 0.365592 H\n0.662511 0.302320 0.636033 H\n0.839149 0.201299 0.860974 H\n0.786267 0.159994 0.089178 O\n0.337573 0.225450 0.109682 O\n0.411466 0.703597 0.084527 O\n0.794949 0.495356 0.154976 O\n0.038894 0.879572 0.161991 O\n0.143609 0.262954 0.381923 O\n0.701409 0.337077 0.410223 O\n0.458605 0.613523 0.340384 O\n0.318702 0.004721 0.657654 O\n0.089112 0.794695 0.416367 O\n0.932879 0.207713 0.587097 O\n0.689771 0.998078 0.345495 O\n0.554510 0.392983 0.660242 O\n0.305449 0.663290 0.596281 O\n0.862874 0.742006 0.618033 O\n0.954430 0.115786 0.839841 O\n0.197245 0.501355 0.839771 O\n0.565109 0.291863 0.910713 O\n0.653549 0.771487 0.890055 O\n0.201237 0.837521 0.905220 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1292356818251785,
"density_atomic": 0.0986866044345452,
"volume": 364.79115079774914,
"volume_molar": 6.102287939184532,
"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -264.89972699,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.42372699,
"band_gap": 0.4662999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.751000Z",
"spacegroup": 1
},
{
"id": "mp-19203",
"created_at": "2022-09-04T14:42:28.302887Z",
"structure_string": "Ba4 Co8 Si8 O28\n1.0\n6.460293 3.676545 0.000000\n-6.460293 3.676545 0.000000\n0.000000 0.028924 13.925891\nBa Co Si O\n4 8 8 28\ndirect\n0.220253 0.181714 0.876817 Ba\n0.818286 0.779747 0.623183 Ba\n0.779747 0.818286 0.123183 Ba\n0.181714 0.220253 0.376817 Ba\n0.262106 0.800842 0.489965 Co\n0.199158 0.737894 0.010035 Co\n0.228017 0.771983 0.250000 Co\n0.800842 0.262106 0.989965 Co\n0.232524 0.767476 0.750000 Co\n0.767476 0.232524 0.250000 Co\n0.771983 0.228017 0.750000 Co\n0.737894 0.199158 0.510035 Co\n0.426048 0.211759 0.618584 Si\n0.788241 0.573952 0.881416 Si\n0.573952 0.788241 0.381416 Si\n0.211759 0.426048 0.118584 Si\n0.166255 0.411632 0.632575 Si\n0.588368 0.833746 0.867425 Si\n0.833745 0.588368 0.367425 Si\n0.411632 0.166254 0.132575 Si\n0.013010 0.238293 0.553712 O\n0.761707 0.986990 0.946288 O\n0.986990 0.761707 0.446288 O\n0.238293 0.013010 0.053712 O\n0.080747 0.352109 0.743606 O\n0.647891 0.919253 0.756394 O\n0.919253 0.647891 0.256394 O\n0.352109 0.080747 0.243606 O\n0.396435 0.421413 0.621887 O\n0.578587 0.603565 0.878113 O\n0.603565 0.578587 0.378113 O\n0.421413 0.396435 0.121887 O\n0.682073 0.317442 0.633577 O\n0.682558 0.317927 0.866423 O\n0.317927 0.682558 0.366423 O\n0.317442 0.682073 0.133577 O\n0.383836 0.110550 0.510726 O\n0.889450 0.616164 0.989274 O\n0.616164 0.889450 0.489274 O\n0.110550 0.383836 0.010726 O\n0.650192 0.207937 0.115177 O\n0.792063 0.349808 0.384823 O\n0.349808 0.792063 0.884823 O\n0.207937 0.650192 0.615177 O\n0.280953 0.050210 0.702067 O\n0.719047 0.949790 0.297933 O\n0.949790 0.719047 0.797933 O\n0.050210 0.280953 0.202067 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Si",
"O"
],
"chemical_system": "Ba-Co-O-Si",
"density": 4.250832746760687,
"density_atomic": 0.07255981198531718,
"volume": 661.5232135622543,
"volume_molar": 8.299553975165493,
"formula_full": "Ba4 Co8 Si8 O28",
"formula_reduced": "BaCo2Si2O7",
"formula_anonymous": "AB2C2D7",
"energy": -375.27233266,
"energy_per_atom": -7.818173597083334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.93233266,
"band_gap": 0.0447999999999999,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.842000Z",
"spacegroup": 15
},
{
"id": "mp-756242",
"created_at": "2022-09-04T14:43:00.556071Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n-5.167714 0.000000 0.000000\n-0.006468 -5.951733 0.000000\n2.570071 1.483754 7.295592\nLi Cr Fe O\n6 3 3 12\ndirect\n0.497564 0.748331 0.498906 Li\n0.502436 0.251669 0.501094 Li\n0.498989 0.915134 0.166095 Li\n0.499827 0.416931 0.166589 Li\n0.501011 0.084866 0.833905 Li\n0.500173 0.583069 0.833411 Li\n0.000000 0.500000 0.500000 Cr\n0.000486 0.665706 0.167233 Cr\n0.999514 0.334294 0.832767 Cr\n0.000000 0.000000 0.500000 Fe\n0.000582 0.165795 0.166321 Fe\n0.999418 0.834205 0.833679 Fe\n0.770734 0.045160 0.672543 O\n0.774462 0.543297 0.671268 O\n0.228669 0.789181 0.661620 O\n0.224524 0.290937 0.661177 O\n0.775476 0.709063 0.338823 O\n0.229266 0.954840 0.327457 O\n0.771331 0.210819 0.338380 O\n0.771999 0.874736 0.006427 O\n0.225538 0.456703 0.328732 O\n0.774555 0.376880 0.004547 O\n0.225445 0.623120 0.995453 O\n0.228001 0.125264 0.993573 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.123141271117401,
"density_atomic": 0.10695689652953097,
"volume": 224.38945761083824,
"volume_molar": 5.6304370783021715,
"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy": -177.45053047,
"energy_per_atom": -7.3937721029166665,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:07.456000Z",
"spacegroup": 2
}
]
}