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{
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{
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"structure_string": "Si8 O16\n1.0\n8.295548 0.000000 0.000000\n0.000000 5.167766 0.000000\n0.000000 4.792228 8.277823\nSi O\n8 16\ndirect\n0.247341 0.652996 0.392951 Si\n0.105112 0.288039 0.748916 Si\n0.252659 0.652996 0.892951 Si\n0.605112 0.711961 0.751084 Si\n0.747341 0.347004 0.107049 Si\n0.752659 0.347004 0.607049 Si\n0.394888 0.288039 0.248916 Si\n0.894888 0.711961 0.251084 Si\n0.173815 0.956456 0.874367 O\n0.622874 0.503257 0.669256 O\n0.084075 0.733635 0.285445 O\n0.377126 0.496743 0.330744 O\n0.122874 0.496743 0.830744 O\n0.415925 0.733635 0.785445 O\n0.707076 0.572402 0.918286 O\n0.877126 0.503257 0.169256 O\n0.826185 0.043544 0.125633 O\n0.326185 0.956456 0.374367 O\n0.292924 0.427598 0.081714 O\n0.792924 0.572402 0.418286 O\n0.584075 0.266365 0.214555 O\n0.915925 0.266365 0.714555 O\n0.673815 0.043544 0.625633 O\n0.207076 0.427598 0.581714 O\n",
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},
{
"id": "mp-555556",
"created_at": "2022-09-04T14:45:58.696111Z",
"structure_string": "Si16 O32\n1.0\n9.905082 0.000000 0.000000\n0.000000 9.905082 0.000000\n0.000000 0.000000 8.477564\nSi O\n16 32\ndirect\n0.620831 0.670431 0.312707 Si\n0.829569 0.879169 0.187293 Si\n0.120831 0.829569 0.312707 Si\n0.379169 0.329569 0.312707 Si\n0.170431 0.120831 0.187293 Si\n0.329569 0.620831 0.812707 Si\n0.120831 0.829569 0.687293 Si\n0.329569 0.620831 0.187293 Si\n0.670431 0.379169 0.812707 Si\n0.170431 0.120831 0.812707 Si\n0.379169 0.329569 0.687293 Si\n0.829569 0.879169 0.812707 Si\n0.879169 0.170431 0.312707 Si\n0.879169 0.170431 0.687293 Si\n0.670431 0.379169 0.187293 Si\n0.620831 0.670431 0.687293 Si\n0.853465 0.149928 0.500000 O\n0.682757 0.541266 0.217994 O\n0.693030 0.806970 0.250000 O\n0.182757 0.958734 0.782006 O\n0.649928 0.353465 0.000000 O\n0.646535 0.649928 0.500000 O\n0.041266 0.182757 0.717994 O\n0.458734 0.682757 0.717994 O\n0.817243 0.041266 0.782006 O\n0.317243 0.458734 0.217994 O\n0.350072 0.646535 0.000000 O\n0.146535 0.850072 0.500000 O\n0.458734 0.682757 0.282006 O\n0.817243 0.041266 0.217994 O\n0.353465 0.350072 0.500000 O\n0.193030 0.693030 0.250000 O\n0.850072 0.853465 0.000000 O\n0.806970 0.306970 0.750000 O\n0.182757 0.958734 0.217994 O\n0.306970 0.193030 0.250000 O\n0.149928 0.146535 0.000000 O\n0.693030 0.806970 0.750000 O\n0.306970 0.193030 0.750000 O\n0.541266 0.317243 0.282006 O\n0.958734 0.817243 0.282006 O\n0.958734 0.817243 0.717994 O\n0.806970 0.306970 0.250000 O\n0.193030 0.693030 0.750000 O\n0.317243 0.458734 0.782006 O\n0.041266 0.182757 0.282006 O\n0.541266 0.317243 0.717994 O\n0.682757 0.541266 0.782006 O\n",
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},
{
"id": "mp-571642",
"created_at": "2022-09-04T14:39:25.291733Z",
"structure_string": "Ca4 Cl8\n1.0\n6.340157 0.000000 0.000000\n0.000000 6.977989 0.000000\n0.000000 0.000000 7.714033\nCa Cl\n4 8\ndirect\n0.000000 0.250000 0.846898 Ca\n0.500000 0.250000 0.346898 Ca\n0.000000 0.750000 0.153102 Ca\n0.500000 0.750000 0.653102 Ca\n0.236597 0.421891 0.108576 Cl\n0.736597 0.578109 0.391424 Cl\n0.763403 0.578109 0.891424 Cl\n0.236597 0.921891 0.891424 Cl\n0.736597 0.078109 0.608576 Cl\n0.263403 0.421891 0.608576 Cl\n0.263403 0.921891 0.391424 Cl\n0.763403 0.078109 0.108576 Cl\n",
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"elements": [
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"density": 2.1600195246027623,
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"formula_full": "Ca4 Cl8",
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{
"id": "mp-600022",
"created_at": "2022-09-04T14:41:28.265012Z",
"structure_string": "Si32 O64\n1.0\n7.034937 0.000000 0.000000\n0.000000 13.681159 0.000000\n0.000000 0.000000 22.422521\nSi O\n32 64\ndirect\n0.558545 0.887315 0.838906 Si\n0.441455 0.612685 0.338906 Si\n0.441455 0.387315 0.661094 Si\n0.558545 0.112685 0.161094 Si\n0.441455 0.612685 0.661094 Si\n0.558545 0.887315 0.161094 Si\n0.558545 0.112685 0.838906 Si\n0.441455 0.387315 0.338906 Si\n0.890228 0.885680 0.930929 Si\n0.109772 0.614320 0.430929 Si\n0.109772 0.385680 0.569071 Si\n0.890228 0.114320 0.069071 Si\n0.109772 0.614320 0.569071 Si\n0.890228 0.885680 0.069071 Si\n0.890228 0.114320 0.930929 Si\n0.109772 0.385680 0.430929 Si\n0.877837 0.887214 0.742085 Si\n0.122163 0.612786 0.242085 Si\n0.122163 0.387214 0.757915 Si\n0.877837 0.112786 0.257915 Si\n0.122163 0.612786 0.757915 Si\n0.877837 0.887214 0.257915 Si\n0.877837 0.112786 0.742085 Si\n0.122163 0.387214 0.242085 Si\n0.151180 0.797105 0.834680 Si\n0.848820 0.702895 0.334680 Si\n0.848820 0.297105 0.665320 Si\n0.151180 0.202895 0.165320 Si\n0.848820 0.702895 0.665320 Si\n0.151180 0.797105 0.165320 Si\n0.151180 0.202895 0.834680 Si\n0.848820 0.297105 0.334680 Si\n0.683327 0.872043 0.899382 O\n0.316673 0.627957 0.399382 O\n0.316673 0.372043 0.600618 O\n0.683327 0.127957 0.100618 O\n0.316673 0.627957 0.600618 O\n0.683327 0.872043 0.100618 O\n0.683327 0.127957 0.899382 O\n0.316673 0.372043 0.399382 O\n0.687141 0.861293 0.780488 O\n0.312859 0.638707 0.280488 O\n0.312859 0.361293 0.719512 O\n0.687141 0.138707 0.219512 O\n0.312859 0.638707 0.719512 O\n0.687141 0.861293 0.219512 O\n0.687141 0.138707 0.780488 O\n0.312859 0.361293 0.280488 O\n0.378105 0.814439 0.840971 O\n0.621895 0.685561 0.340971 O\n0.621895 0.314439 0.659029 O\n0.378105 0.185561 0.159029 O\n0.621895 0.685561 0.659029 O\n0.378105 0.814439 0.159029 O\n0.378105 0.185561 0.840971 O\n0.621895 0.314439 0.340971 O\n0.483965 0.000000 0.834875 O\n0.516035 0.500000 0.334875 O\n0.516035 0.500000 0.665125 O\n0.483965 0.000000 0.165125 O\n0.048323 0.817320 0.898455 O\n0.951677 0.682680 0.398455 O\n0.951677 0.317320 0.601545 O\n0.048323 0.182680 0.101545 O\n0.951677 0.682680 0.601545 O\n0.048323 0.817320 0.101545 O\n0.048323 0.182680 0.898455 O\n0.951677 0.317320 0.398455 O\n0.957082 0.000000 0.926481 O\n0.042918 0.500000 0.426481 O\n0.042918 0.500000 0.573519 O\n0.957082 0.000000 0.073519 O\n0.872717 0.852016 0.000000 O\n0.127283 0.647984 0.500000 O\n0.127283 0.352016 0.500000 O\n0.872717 0.147984 0.000000 O\n0.874439 0.000000 0.719457 O\n0.125561 0.500000 0.219457 O\n0.125561 0.500000 0.780543 O\n0.874439 0.000000 0.280543 O\n0.065519 0.870849 0.783910 O\n0.934481 0.629151 0.283910 O\n0.934481 0.370849 0.716090 O\n0.065519 0.129151 0.216090 O\n0.934481 0.629151 0.716090 O\n0.065519 0.870849 0.216090 O\n0.065519 0.129151 0.783910 O\n0.934481 0.370849 0.283910 O\n0.886580 0.816371 0.684059 O\n0.113420 0.683629 0.184059 O\n0.113420 0.316371 0.815941 O\n0.886580 0.183629 0.315941 O\n0.113420 0.683629 0.815941 O\n0.886580 0.816371 0.315941 O\n0.886580 0.183629 0.684059 O\n0.113420 0.316371 0.184059 O\n",
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{
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"id": "mp-1201252",
"created_at": "2022-09-04T14:40:55.876623Z",
"structure_string": "Cs4 Be8 P8 H4 O32\n1.0\n4.963447 -0.004838 -0.230287\n-0.211435 10.833637 -0.523271\n-0.046008 -0.046303 13.257450\nCs Be P H O\n4 8 8 4 32\ndirect\n0.255025 0.721418 0.844326 Cs\n0.744975 0.278582 0.155674 Cs\n0.269069 0.257709 0.672111 Cs\n0.730931 0.742291 0.327889 Cs\n0.724601 0.453663 0.872175 Be\n0.275399 0.546337 0.127825 Be\n0.186042 0.564509 0.537326 Be\n0.813958 0.435491 0.462674 Be\n0.784531 0.831492 0.664864 Be\n0.215469 0.168508 0.335136 Be\n0.332366 0.067463 0.958307 Be\n0.667634 0.932537 0.041693 Be\n0.227288 0.345758 0.956734 P\n0.772712 0.654242 0.043266 P\n0.689617 0.555343 0.662198 P\n0.310383 0.444657 0.337802 P\n0.274106 0.831232 0.545493 P\n0.725894 0.168768 0.454507 P\n0.823941 0.018031 0.842386 P\n0.176059 0.981969 0.157614 P\n0.262956 0.994644 0.452252 H\n0.737044 0.005356 0.547748 H\n0.838145 0.223582 0.846396 H\n0.161855 0.776418 0.153604 H\n0.419596 0.401810 0.883343 O\n0.580404 0.598190 0.116657 O\n0.935526 0.341871 0.904935 O\n0.064474 0.658129 0.095065 O\n0.304689 0.211443 0.977879 O\n0.695311 0.788557 0.022121 O\n0.223366 0.418361 0.059485 O\n0.776634 0.581639 0.940515 O\n0.870929 0.528530 0.568825 O\n0.129071 0.471470 0.431175 O\n0.396486 0.523818 0.623294 O\n0.603514 0.476182 0.376706 O\n0.728946 0.691627 0.696976 O\n0.271054 0.308373 0.303024 O\n0.769483 0.473344 0.749236 O\n0.230517 0.526656 0.250764 O\n0.096510 0.856098 0.634735 O\n0.903490 0.143902 0.365265 O\n0.574076 0.867316 0.570981 O\n0.425924 0.132684 0.429019 O\n0.237919 0.698657 0.500256 O\n0.762081 0.301343 0.499744 O\n0.183840 0.909480 0.451737 O\n0.816160 0.090520 0.548263 O\n0.728559 0.919243 0.764069 O\n0.271441 0.080757 0.235931 O\n0.643888 0.014356 0.936102 O\n0.356112 0.985644 0.063898 O\n0.118248 0.002956 0.878423 O\n0.881752 0.997044 0.121577 O\n0.779164 0.148626 0.797823 O\n0.220836 0.851374 0.202177 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Cs",
"Be",
"P",
"H",
"O"
],
"chemical_system": "Be-Cs-H-O-P",
"density": 3.1865346871793414,
"density_atomic": 0.0785820372344323,
"volume": 712.6310537475156,
"volume_molar": 7.663508063597615,
"formula_full": "Cs4 Be8 P8 H4 O32",
"formula_reduced": "CsBe2P2HO8",
"formula_anonymous": "ABC2D2E8",
"energy": -402.04869462,
"energy_per_atom": -7.179440975357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.06469462,
"band_gap": 5.5956,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.790000Z",
"spacegroup": 2
}
]
}