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{
"id": "mp-1104546",
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{
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{
"id": "mp-1104548",
"created_at": "2022-09-04T14:43:19.734754Z",
"structure_string": "Ta7 Co6\n1.0\n-2.476079 -4.288695 0.000000\n2.476079 -4.288695 0.000000\n0.000000 -2.859130 8.724974\nTa Co\n7 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.166836 0.166836 0.499492 Ta\n0.833164 0.833164 0.500508 Ta\n0.345698 0.345698 0.962906 Ta\n0.654302 0.654302 0.037094 Ta\n0.450861 0.450861 0.647416 Ta\n0.549139 0.549139 0.352584 Ta\n0.581303 0.092989 0.232718 Co\n0.092989 0.092989 0.232718 Co\n0.092989 0.581303 0.232718 Co\n0.418697 0.907011 0.767282 Co\n0.907011 0.907011 0.767282 Co\n0.907011 0.418697 0.767282 Co\n",
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"formula_full": "Ta7 Co6",
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"spacegroup": 166
},
{
"id": "mp-1104549",
"created_at": "2022-09-04T14:46:04.229583Z",
"structure_string": "Na2 Re1 Cl6 O6\n1.0\n8.009681 -0.508954 0.646713\n-4.097443 7.856435 -2.941305\n1.895562 -1.186027 6.463376\nNa Re Cl O\n2 1 6 6\ndirect\n0.245925 0.589460 0.934985 Na\n0.754075 0.410540 0.065015 Na\n0.000000 0.000000 0.500000 Re\n0.213106 0.871553 0.443064 Cl\n0.786894 0.128447 0.556936 Cl\n0.726187 0.725228 0.506074 Cl\n0.273813 0.274772 0.493926 Cl\n0.002312 0.856257 0.097585 Cl\n0.997688 0.143743 0.902415 Cl\n0.553775 0.525492 0.923267 O\n0.446225 0.474508 0.076733 O\n0.988460 0.643632 0.949422 O\n0.011540 0.356368 0.050578 O\n0.485968 0.057506 0.995568 O\n0.514032 0.942494 0.004432 O\n",
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"formula_full": "Na2 Re1 Cl6 O6",
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{
"id": "mp-1104551",
"created_at": "2022-09-04T14:41:23.111723Z",
"structure_string": "Dy1 Zn12\n1.0\n-4.405122 4.405122 2.654653\n4.405122 -4.405122 2.654653\n4.405122 4.405122 -2.654653\nDy Zn\n1 12\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.351615 0.351615 Zn\n0.000000 0.648385 0.648385 Zn\n0.648385 0.000000 0.648385 Zn\n0.351615 0.000000 0.351615 Zn\n0.500000 0.283039 0.783039 Zn\n0.500000 0.716961 0.216961 Zn\n0.716961 0.500000 0.216961 Zn\n0.283039 0.500000 0.783039 Zn\n",
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"elements": [
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"density": 7.63488520429214,
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"formula_full": "Dy1 Zn12",
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{
"id": "mp-1104554",
"created_at": "2022-09-04T14:47:22.623336Z",
"structure_string": "Mo6 Pb1 S8\n1.0\n6.566065 0.000000 0.000000\n-0.123323 6.659408 0.000000\n-0.033908 -0.075505 6.690940\nMo Pb S\n6 1 8\ndirect\n0.562626 0.580708 0.227425 Mo\n0.437374 0.419292 0.772575 Mo\n0.235732 0.438861 0.419941 Mo\n0.764268 0.561139 0.580059 Mo\n0.417841 0.771931 0.561602 Mo\n0.582159 0.228069 0.438398 Mo\n0.000000 0.000000 0.000000 Pb\n0.379859 0.261659 0.126847 S\n0.620141 0.738341 0.873153 S\n0.249181 0.757430 0.245031 S\n0.750819 0.242570 0.754969 S\n0.735635 0.872845 0.376516 S\n0.264365 0.127155 0.623484 S\n0.127921 0.621019 0.738479 S\n0.872079 0.378981 0.261521 S\n",
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"density": 5.899119036673474,
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"formula_full": "Mo6 Pb1 S8",
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"spacegroup": 2
},
{
"id": "mp-1104558",
"created_at": "2022-09-04T14:48:09.315397Z",
"structure_string": "Bi10 Mo3\n1.0\n2.453167 10.008945 0.000000\n-2.453167 10.008945 0.000000\n0.000000 1.019598 7.348241\nBi Mo\n10 3\ndirect\n0.763067 0.763067 0.842891 Bi\n0.236933 0.236933 0.157109 Bi\n0.138835 0.138835 0.828706 Bi\n0.861165 0.861165 0.171294 Bi\n0.528534 0.528534 0.775288 Bi\n0.471466 0.471466 0.224712 Bi\n0.325052 0.325052 0.580604 Bi\n0.674948 0.674948 0.419396 Bi\n0.928502 0.928502 0.682398 Bi\n0.071498 0.071498 0.317602 Bi\n0.000000 0.000000 0.000000 Mo\n0.378012 0.378012 0.923186 Mo\n0.621988 0.621988 0.076814 Mo\n",
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],
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"density": 10.941162533203832,
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"spacegroup": 12
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{
"id": "mp-1104560",
"created_at": "2022-09-04T14:47:46.855180Z",
"structure_string": "Dy4 Cd2 Te8\n1.0\n0.000000 6.320657 6.320657\n6.320657 0.000000 6.320657\n6.320657 6.320657 0.000000\nDy Cd Te\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Dy\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.625000 0.625000 0.625000 Dy\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.857334 0.380889 0.380889 Te\n0.380889 0.857334 0.380889 Te\n0.380889 0.380889 0.857334 Te\n0.380889 0.380889 0.380889 Te\n0.392666 0.869111 0.869111 Te\n0.869111 0.392666 0.869111 Te\n0.869111 0.869111 0.392666 Te\n0.869111 0.869111 0.869111 Te\n",
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{
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"formula_full": "Hf1 Al8 Fe4",
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{
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"created_at": "2022-09-04T14:43:11.356965Z",
"structure_string": "Mn2 Ga12\n1.0\n3.801490 3.279966 0.000000\n-3.801490 3.279966 0.000000\n0.000000 0.000000 8.911217\nMn Ga\n2 12\ndirect\n0.447280 0.447280 0.250000 Mn\n0.552720 0.552720 0.750000 Mn\n0.673531 0.326469 0.500000 Ga\n0.673531 0.326469 0.000000 Ga\n0.326469 0.673531 0.500000 Ga\n0.326469 0.673531 0.000000 Ga\n0.131705 0.131705 0.400372 Ga\n0.868295 0.868295 0.599628 Ga\n0.131705 0.131705 0.099628 Ga\n0.868295 0.868295 0.900372 Ga\n0.958446 0.599424 0.250000 Ga\n0.400576 0.041554 0.750000 Ga\n0.041554 0.400576 0.750000 Ga\n0.599424 0.958446 0.250000 Ga\n",
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{
"id": "mp-1104566",
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"structure_string": "Pr1 Mn4 Co8\n1.0\n0.000000 0.000000 4.542413\n-4.249775 4.249775 2.271207\n-4.249775 -4.249775 2.271207\nPr Mn Co\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.360963 0.639037 Co\n0.000000 0.639037 0.360963 Co\n0.639037 0.360963 0.360963 Co\n0.360963 0.639037 0.639037 Co\n0.500000 0.766599 0.233401 Co\n0.500000 0.233401 0.766599 Co\n0.733401 0.766599 0.766599 Co\n0.266599 0.233401 0.233401 Co\n",
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{
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"created_at": "2022-09-04T14:41:32.563030Z",
"structure_string": "V2 P2 O10\n1.0\n4.535827 3.129463 -1.081732\n4.535827 -3.129463 -1.081732\n-0.027300 0.000000 -6.265711\nV P O\n2 2 10\ndirect\n0.188418 0.188418 0.275893 V\n0.811582 0.811582 0.724107 V\n0.248256 0.248256 0.750286 P\n0.751744 0.751744 0.249715 P\n0.363078 0.363078 0.226485 O\n0.636922 0.636922 0.773515 O\n0.137491 0.137491 0.597559 O\n0.862509 0.862509 0.402441 O\n0.150949 0.548205 0.707878 O\n0.548205 0.150949 0.707878 O\n0.849051 0.451795 0.292122 O\n0.451795 0.849051 0.292122 O\n0.845680 0.845680 0.011849 O\n0.154320 0.154320 0.988151 O\n",
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"density_atomic": 0.0786231316337788,
"volume": 178.06464470546717,
"volume_molar": 7.659502534255086,
"formula_full": "V2 P2 O10",
"formula_reduced": "VPO5",
"formula_anonymous": "ABC5",
"energy": -113.22311021,
"energy_per_atom": -8.087365015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.95311021,
"band_gap": 1.9293,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.142000Z",
"spacegroup": 12
}
]
}