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{
"id": "mp-1202508",
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"elements": [
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"density": 3.23618629117372,
"density_atomic": 0.08062626323771663,
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"volume_molar": 7.469204844883432,
"formula_full": "Co4 Re12 H60 N20 O60",
"formula_reduced": "CoRe3H15(NO3)5",
"formula_anonymous": "AB3C5D15E15",
"energy": -969.42615765,
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"updated_at": "2021-11-28T01:34:29.912000Z",
"spacegroup": 14
},
{
"id": "mp-1214408",
"created_at": "2022-09-04T14:41:11.231142Z",
"structure_string": "Cr16 P24 O84\n1.0\n7.546204 0.000000 0.000000\n0.000000 9.626112 0.000000\n0.000000 0.000000 21.670488\nCr P O\n16 24 84\ndirect\n0.555895 0.238451 0.003348 Cr\n0.444105 0.761549 0.996652 Cr\n0.444105 0.738451 0.496652 Cr\n0.055895 0.761549 0.996652 Cr\n0.555895 0.261549 0.503348 Cr\n0.944105 0.238451 0.003348 Cr\n0.944105 0.261549 0.503348 Cr\n0.055895 0.738451 0.496652 Cr\n0.055612 0.220558 0.255828 Cr\n0.944388 0.779442 0.744172 Cr\n0.944388 0.720558 0.244172 Cr\n0.555612 0.779442 0.744172 Cr\n0.055612 0.279442 0.755828 Cr\n0.444388 0.220558 0.255828 Cr\n0.444388 0.279442 0.755828 Cr\n0.555612 0.720558 0.244172 Cr\n0.250000 0.657713 0.357296 P\n0.750000 0.342287 0.642704 P\n0.750000 0.157713 0.142704 P\n0.250000 0.842287 0.857296 P\n0.250000 0.030839 0.060622 P\n0.750000 0.969161 0.939378 P\n0.750000 0.530839 0.439378 P\n0.250000 0.469161 0.560622 P\n0.250000 0.554776 0.699262 P\n0.750000 0.445224 0.300738 P\n0.750000 0.054776 0.800738 P\n0.250000 0.945224 0.199262 P\n0.250000 0.501099 0.189105 P\n0.750000 0.498901 0.810895 P\n0.750000 0.001099 0.310895 P\n0.250000 0.998901 0.689105 P\n0.250000 0.466957 0.046655 P\n0.750000 0.533043 0.953345 P\n0.750000 0.966957 0.453345 P\n0.250000 0.033043 0.546655 P\n0.250000 0.329701 0.390169 P\n0.750000 0.670299 0.609831 P\n0.750000 0.829701 0.109831 P\n0.250000 0.170299 0.890169 P\n0.250000 0.603965 0.521203 O\n0.750000 0.396035 0.478797 O\n0.750000 0.103965 0.978797 O\n0.250000 0.896035 0.021203 O\n0.250000 0.087953 0.232503 O\n0.750000 0.912047 0.767497 O\n0.750000 0.587953 0.267497 O\n0.250000 0.412047 0.732503 O\n0.078390 0.578312 0.200094 O\n0.921610 0.421688 0.799906 O\n0.921610 0.078312 0.299906 O\n0.578390 0.421688 0.799906 O\n0.078390 0.921688 0.700094 O\n0.421610 0.578312 0.200094 O\n0.421610 0.921688 0.700094 O\n0.578390 0.078312 0.299906 O\n0.250000 0.246758 0.327800 O\n0.750000 0.753242 0.672200 O\n0.750000 0.746758 0.172200 O\n0.250000 0.253242 0.827800 O\n0.080964 0.397460 0.027039 O\n0.919036 0.602540 0.972961 O\n0.919036 0.897460 0.472961 O\n0.580964 0.602540 0.972961 O\n0.080964 0.102540 0.527039 O\n0.419036 0.397460 0.027039 O\n0.419036 0.102540 0.527039 O\n0.580964 0.897460 0.472961 O\n0.250000 0.522149 0.628458 O\n0.750000 0.477851 0.371542 O\n0.750000 0.022149 0.871542 O\n0.250000 0.977851 0.128458 O\n0.250000 0.354873 0.220527 O\n0.750000 0.645127 0.779473 O\n0.750000 0.854873 0.279473 O\n0.250000 0.145127 0.720527 O\n0.078866 0.299511 0.425271 O\n0.921134 0.700489 0.574729 O\n0.921134 0.799511 0.074729 O\n0.578866 0.700489 0.574729 O\n0.078866 0.200489 0.925271 O\n0.421134 0.299511 0.425271 O\n0.421134 0.200489 0.925271 O\n0.578866 0.799511 0.074729 O\n0.250000 0.625022 0.028784 O\n0.750000 0.374978 0.971216 O\n0.750000 0.125022 0.471216 O\n0.250000 0.874978 0.528784 O\n0.579870 0.191551 0.177610 O\n0.420130 0.808449 0.822390 O\n0.420130 0.691551 0.322390 O\n0.079870 0.808449 0.822390 O\n0.579870 0.308449 0.677610 O\n0.920130 0.191551 0.177610 O\n0.920130 0.308449 0.677610 O\n0.079870 0.691551 0.322390 O\n0.250000 0.459935 0.118872 O\n0.750000 0.540065 0.881128 O\n0.750000 0.959935 0.381128 O\n0.250000 0.040065 0.618872 O\n0.578450 0.372596 0.288072 O\n0.421550 0.627404 0.711928 O\n0.421550 0.872596 0.211928 O\n0.078450 0.627404 0.711928 O\n0.578450 0.127404 0.788072 O\n0.921550 0.372596 0.288072 O\n0.921550 0.127404 0.788072 O\n0.078450 0.872596 0.211928 O\n0.078370 0.107750 0.051649 O\n0.921630 0.892250 0.948351 O\n0.921630 0.607750 0.448351 O\n0.578370 0.892250 0.948351 O\n0.078370 0.392250 0.551649 O\n0.421630 0.107750 0.051649 O\n0.421630 0.392250 0.551649 O\n0.578370 0.607750 0.448351 O\n0.250000 0.492206 0.371200 O\n0.750000 0.507794 0.628800 O\n0.750000 0.992206 0.128800 O\n0.250000 0.007794 0.871200 O\n0.250000 0.735652 0.421323 O\n0.750000 0.264348 0.578677 O\n0.750000 0.235652 0.078677 O\n0.250000 0.764348 0.921323 O\n",
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"formula_full": "Cr16 P24 O84",
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{
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"elements": [
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"C",
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],
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"density": 2.253280141286036,
"density_atomic": 0.11736880376967801,
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"formula_full": "H88 Ir4 C12 N24 O32",
"formula_reduced": "H22IrC3(N3O4)2",
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"updated_at": "2021-11-28T01:36:28.696000Z",
"spacegroup": 58
},
{
"id": "mp-579214",
"created_at": "2022-09-04T14:39:44.107643Z",
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"elements": [
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],
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"formula_full": "Rb12 Mo16 P16 O88",
"formula_reduced": "Rb3Mo4(P2O11)2",
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"updated_at": "2021-11-28T01:34:24.254000Z",
"spacegroup": 20
},
{
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"created_at": "2022-09-04T14:41:23.358076Z",
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"updated_at": "2021-11-28T01:35:23.216000Z",
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},
{
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{
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"density": 4.40397387122017,
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"formula_full": "Sr12 Ca20 Fe16 Co16 O80",
"formula_reduced": "Sr3Ca5Fe4(CoO5)4",
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"updated_at": "2021-11-28T01:36:08.261000Z",
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},
{
"id": "mp-680314",
"created_at": "2022-09-04T14:40:17.801834Z",
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},
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0.250000 0.000681 H\n0.020689 0.250000 0.500681 H\n0.520689 0.750000 0.999319 H\n0.979311 0.750000 0.499319 H\n0.108512 0.250000 0.584295 H\n0.391488 0.250000 0.084295 H\n0.891488 0.750000 0.415705 H\n0.608512 0.750000 0.915705 H\n0.488626 0.139160 0.572161 O\n0.011374 0.360840 0.072161 O\n0.511374 0.639160 0.427839 O\n0.988626 0.860840 0.927839 O\n0.511374 0.860840 0.427839 O\n0.988626 0.639160 0.927839 O\n0.488626 0.360840 0.572161 O\n0.011374 0.139160 0.072161 O\n0.526320 0.141120 0.670848 O\n0.973680 0.358880 0.170848 O\n0.473680 0.641120 0.329152 O\n0.026320 0.858880 0.829152 O\n0.473680 0.858880 0.329152 O\n0.026320 0.641120 0.829152 O\n0.526320 0.358880 0.670848 O\n0.973680 0.141120 0.170848 O\n0.283537 0.250000 0.721910 O\n0.216463 0.250000 0.221910 O\n0.716463 0.750000 0.278090 O\n0.783537 0.750000 0.778090 O\n0.258433 0.250000 0.621704 O\n0.241567 0.250000 0.121704 O\n0.741567 0.750000 0.378296 O\n0.758433 0.750000 0.878296 O\n0.001993 0.250000 0.810850 O\n0.498007 0.250000 0.310850 O\n0.998007 0.750000 0.189150 O\n0.501993 0.750000 0.689150 O\n0.121035 0.250000 0.857144 O\n0.378965 0.250000 0.357144 O\n0.878965 0.750000 0.142856 O\n0.621035 0.750000 0.642856 O\n0.485387 0.040173 0.969318 O\n0.014613 0.459827 0.469318 O\n0.514613 0.540173 0.030682 O\n0.985387 0.959827 0.530682 O\n0.514613 0.959827 0.030682 O\n0.985387 0.540173 0.530682 O\n0.485387 0.459827 0.969318 O\n0.014613 0.040173 0.469318 O\n0.479764 0.250000 0.879978 O\n0.020236 0.250000 0.379978 O\n0.520236 0.750000 0.120022 O\n0.979764 0.750000 0.620022 O\n0.021534 0.250000 0.568053 O\n0.478466 0.250000 0.068053 O\n0.978466 0.750000 0.431947 O\n0.521534 0.750000 0.931947 O\n0.366971 0.092328 0.804646 F\n0.133029 0.407672 0.304646 F\n0.633029 0.592328 0.195354 F\n0.866971 0.907672 0.695354 F\n0.633029 0.907672 0.195354 F\n0.866971 0.592328 0.695354 F\n0.366971 0.407672 0.804646 F\n0.133029 0.092328 0.304646 F\n0.166533 0.058000 0.708719 F\n0.333467 0.442000 0.208719 F\n0.833467 0.558000 0.291281 F\n0.666533 0.942000 0.791281 F\n0.833467 0.942000 0.291281 F\n0.666533 0.558000 0.791281 F\n0.166533 0.442000 0.708719 F\n0.333467 0.058000 0.208719 F\n0.890525 0.031850 0.841872 F\n0.609475 0.468150 0.341872 F\n0.109475 0.531850 0.158128 F\n0.390525 0.968150 0.658128 F\n0.109475 0.968150 0.158128 F\n0.390525 0.531850 0.658128 F\n0.890525 0.468150 0.841872 F\n0.609475 0.031850 0.341872 F\n0.244995 0.071015 0.541082 F\n0.255005 0.428985 0.041082 F\n0.755005 0.571015 0.458918 F\n0.744995 0.928985 0.958918 F\n0.755005 0.928985 0.458918 F\n0.744995 0.571015 0.958918 F\n0.244995 0.428985 0.541082 F\n0.255005 0.071015 0.041082 F\n0.748716 0.137433 0.569680 F\n0.751284 0.362567 0.069680 F\n0.251284 0.637433 0.430320 F\n0.248716 0.862567 0.930320 F\n0.251284 0.862567 0.430320 F\n0.248716 0.637433 0.930320 F\n0.748716 0.362567 0.569680 F\n0.751284 0.137433 0.069680 F\n0.860456 0.250000 0.950282 F\n0.639544 0.250000 0.450282 F\n0.139544 0.750000 0.049718 F\n0.360456 0.750000 0.549718 F\n0.728203 0.250000 0.719447 F\n0.771797 0.250000 0.219447 F\n0.271797 0.750000 0.280553 F\n0.228203 0.750000 0.780553 F\n",
"nsites": 164,
"nelements": 5,
"elements": [
"K",
"Zr",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-O-Zr",
"density": 2.736638470402029,
"density_atomic": 0.0721668329724357,
"volume": 2272.5120840849454,
"volume_molar": 8.344748566561279,
"formula_full": "K24 Zr12 H32 O48 F48",
"formula_reduced": "K6Zr3H8(OF)12",
"formula_anonymous": "A3B6C8D12E12",
"energy": -967.70815495,
"energy_per_atom": -5.900659481402439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -912.55615495,
"band_gap": 3.3651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.03e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.600000Z",
"spacegroup": 62
}
]
}