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{
"id": "mp-707377",
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{
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"created_at": "2022-09-04T14:48:26.674194Z",
"structure_string": "Sr4 Sm2 Sb2 O12\n1.0\n6.005641 0.000000 0.000000\n0.000000 5.890463 0.000000\n0.000000 5.844671 8.398886\nSr Sm Sb O\n4 2 2 12\ndirect\n0.042593 0.238636 0.750532 Sr\n0.542593 0.761364 0.749468 Sr\n0.957407 0.761364 0.249468 Sr\n0.457407 0.238636 0.250532 Sr\n0.000000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.471210 0.320337 0.767967 O\n0.971210 0.679663 0.732033 O\n0.528790 0.679663 0.232033 O\n0.028790 0.320337 0.267967 O\n0.275833 0.138848 0.548759 O\n0.775833 0.861152 0.951241 O\n0.724167 0.861152 0.451241 O\n0.224167 0.138848 0.048759 O\n0.307545 0.770374 0.954787 O\n0.807545 0.229626 0.545213 O\n0.692455 0.229626 0.045213 O\n0.192455 0.770374 0.454787 O\n",
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"formula_full": "Sr4 Sm2 Sb2 O12",
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{
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"structure_string": "Ta2 Zn4 Ag2 O12\n1.0\n7.519894 0.000000 0.000000\n0.000000 5.621094 0.000000\n0.000000 1.281751 5.548530\nTa Zn Ag O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.750000 0.965921 0.054996 Zn\n0.750000 0.477165 0.541079 Zn\n0.250000 0.522835 0.458921 Zn\n0.250000 0.034079 0.945004 Zn\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.437954 0.154099 0.156810 O\n0.576373 0.723403 0.370287 O\n0.562046 0.845901 0.843190 O\n0.076373 0.276597 0.629713 O\n0.250000 0.853754 0.549327 O\n0.423627 0.276597 0.629713 O\n0.923627 0.723403 0.370287 O\n0.062046 0.154099 0.156810 O\n0.750000 0.358896 0.907814 O\n0.937954 0.845901 0.843190 O\n0.250000 0.641104 0.092186 O\n0.750000 0.146246 0.450673 O\n",
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"formula_full": "Ta2 Zn4 Ag2 O12",
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{
"id": "mp-1047431",
"created_at": "2022-09-04T14:48:26.680189Z",
"structure_string": "Zn2 Bi4 O8\n1.0\n1.657069 -5.657134 0.000000\n1.657069 5.657134 0.000000\n0.000000 0.000000 11.200120\nZn Bi O\n2 4 8\ndirect\n0.604060 0.395940 0.750000 Zn\n0.395940 0.604060 0.250000 Zn\n0.132602 0.867398 0.076790 Bi\n0.867398 0.132602 0.923210 Bi\n0.132602 0.867398 0.423210 Bi\n0.867398 0.132602 0.576790 Bi\n0.778859 0.221141 0.382604 O\n0.221141 0.778859 0.617396 O\n0.221141 0.778859 0.882604 O\n0.778859 0.221141 0.117396 O\n0.998131 0.001869 0.250000 O\n0.001869 0.998131 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Zn2 Bi4 O8",
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{
"id": "mp-24242",
"created_at": "2022-09-04T14:48:26.698893Z",
"structure_string": "Cu4 H4 O4 F4\n1.0\n6.469159 0.000000 0.000000\n0.000000 5.076604 0.000000\n0.000000 2.221189 4.911083\nCu H O F\n4 4 4 4\ndirect\n0.379736 0.012216 0.758979 Cu\n0.879736 0.987784 0.741021 Cu\n0.620264 0.987784 0.241021 Cu\n0.120264 0.012216 0.258979 Cu\n0.135211 0.612506 0.752893 H\n0.635211 0.387494 0.747107 H\n0.864789 0.387494 0.247107 H\n0.364789 0.612506 0.252893 H\n0.360312 0.831364 0.163862 O\n0.860312 0.168636 0.336138 O\n0.639688 0.168636 0.836138 O\n0.139688 0.831364 0.663862 O\n0.391326 0.282236 0.371327 F\n0.891326 0.717764 0.128673 F\n0.608674 0.717764 0.628673 F\n0.108674 0.282236 0.871327 F\n",
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{
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"structure_string": "Sm1 Co1 O3\n1.0\n3.756973 0.000000 0.000000\n0.000000 3.756973 0.000000\n0.000000 0.000000 3.756973\nSm Co O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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{
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{
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{
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{
"id": "mp-755908",
"created_at": "2022-09-04T14:48:26.763441Z",
"structure_string": "Mn4 Cr4 O16\n1.0\n8.302352 0.000000 0.000000\n0.000000 5.449099 0.000000\n0.000000 4.816110 6.820455\nMn Cr O\n4 4 16\ndirect\n0.545212 0.881946 0.352488 Mn\n0.045212 0.118054 0.147512 Mn\n0.954788 0.881946 0.852488 Mn\n0.454788 0.118054 0.647512 Mn\n0.691493 0.381791 0.856567 Cr\n0.191493 0.618209 0.643433 Cr\n0.808507 0.381791 0.356567 Cr\n0.308507 0.618209 0.143433 Cr\n0.764838 0.720025 0.299698 O\n0.606186 0.416396 0.660081 O\n0.862818 0.174333 0.918571 O\n0.065540 0.788750 0.456652 O\n0.565540 0.211250 0.043348 O\n0.362818 0.825667 0.581429 O\n0.106186 0.583604 0.839919 O\n0.735162 0.720025 0.799698 O\n0.264838 0.279975 0.200302 O\n0.893814 0.416396 0.160081 O\n0.637182 0.174333 0.418571 O\n0.434460 0.788750 0.956652 O\n0.934460 0.211250 0.543348 O\n0.137182 0.825667 0.081429 O\n0.393814 0.583604 0.339919 O\n0.235162 0.279975 0.700302 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 3.6795323570881933,
"density_atomic": 0.07778073684212576,
"volume": 308.5596893831647,
"volume_molar": 7.742457843030398,
"formula_full": "Mn4 Cr4 O16",
"formula_reduced": "MnCrO4",
"formula_anonymous": "ABC4",
"energy": -198.47969884000003,
"energy_per_atom": -8.269987451666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.81969884,
"band_gap": 1.0037000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0027539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.693000Z",
"spacegroup": 14
},
{
"id": "mp-34284",
"created_at": "2022-09-04T14:48:26.765092Z",
"structure_string": "Na3 Nd3 F12\n1.0\n3.108617 -5.384282 0.000000\n3.108617 5.384282 0.000000\n0.000000 0.000000 7.430224\nNa Nd F\n3 3 12\ndirect\n0.000000 0.000000 0.293709 Na\n0.000000 0.000000 0.706291 Na\n0.333333 0.666667 0.500000 Na\n0.666667 0.333333 0.746206 Nd\n0.666667 0.333333 0.253794 Nd\n0.333333 0.666667 0.000000 Nd\n0.913511 0.312472 0.000000 F\n0.896241 0.279343 0.500000 F\n0.687528 0.601039 0.000000 F\n0.720657 0.616898 0.500000 F\n0.074472 0.682829 0.762280 F\n0.074472 0.682829 0.237720 F\n0.398961 0.086489 0.000000 F\n0.383102 0.103759 0.500000 F\n0.317171 0.391643 0.762280 F\n0.317171 0.391643 0.237720 F\n0.608357 0.925528 0.762280 F\n0.608357 0.925528 0.237720 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"Nd",
"F"
],
"chemical_system": "F-Na-Nd",
"density": 4.871383587563193,
"density_atomic": 0.07236783616789197,
"volume": 248.72928296820083,
"volume_molar": 8.321570850935423,
"formula_full": "Na3 Nd3 F12",
"formula_reduced": "NaNdF4",
"formula_anonymous": "ABC4",
"energy": -112.24834882,
"energy_per_atom": -6.236019378888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.70434882,
"band_gap": 7.206099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.306000Z",
"spacegroup": 174
}
]
}