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{
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{
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.929530 0.000000 0.000000\n0.000000 6.356285 0.000000\n0.000000 0.000000 9.404382\nLi Mn P O\n4 4 4 16\ndirect\n0.019490 0.250000 0.333045 Li\n0.480510 0.250000 0.833045 Li\n0.980510 0.750001 0.666955 Li\n0.519490 0.750001 0.166955 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.478528 0.750001 0.820329 P\n0.021472 0.750001 0.320329 P\n0.521472 0.250000 0.179671 P\n0.978528 0.250000 0.679671 P\n0.083572 0.750001 0.155323 O\n0.416428 0.750001 0.655323 O\n0.788633 0.750001 0.855285 O\n0.711367 0.750001 0.355285 O\n0.151446 0.548591 0.381040 O\n0.348554 0.548591 0.881040 O\n0.651446 0.451409 0.118960 O\n0.651446 0.048591 0.118960 O\n0.583572 0.250000 0.344677 O\n0.211367 0.250000 0.144715 O\n0.288633 0.250000 0.644715 O\n0.916428 0.250000 0.844677 O\n0.348554 0.951410 0.881040 O\n0.848554 0.048591 0.618960 O\n0.848554 0.451409 0.618960 O\n0.151446 0.951410 0.381040 O\n",
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{
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"structure_string": "Cu4 H4 I4 O16\n1.0\n11.072143 0.000000 0.000000\n0.000000 6.725067 0.000000\n0.000000 -0.000000 4.534660\nCu H I O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.493857 0.250000 0.912505 H\n-0.006143 0.250000 0.587495 H\n0.506143 0.750000 0.087495 H\n0.006143 0.750000 0.412505 H\n0.758335 0.750000 0.032751 I\n0.258335 0.750000 0.467249 I\n0.241665 0.250000 0.967249 I\n0.741665 0.250000 0.532751 I\n0.029944 0.250000 0.789757 O\n0.529944 0.250000 0.710243 O\n0.160610 0.047721 0.182477 O\n0.660610 0.452280 0.317523 O\n0.839390 0.547721 0.817523 O\n0.339390 0.952280 0.682477 O\n0.839390 0.952280 0.817523 O\n0.382509 0.250000 0.181134 O\n0.160610 0.452280 0.182477 O\n0.660610 0.047721 0.317523 O\n0.617491 0.750000 0.818866 O\n0.117491 0.750000 0.681134 O\n0.470056 0.750000 0.289757 O\n0.882509 0.250000 0.318866 O\n0.339390 0.547721 0.682477 O\n0.970056 0.750000 0.210243 O\n",
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{
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"structure_string": "Rb2 Nb2 Ge6 O18\n1.0\n7.124373 -0.000000 0.000000\n-3.562186 6.169889 -0.000000\n-0.000000 -0.000000 10.350850\nRb Nb Ge O\n2 2 6 18\ndirect\n0.666667 0.333333 0.000000 Rb\n0.666667 0.333333 0.500000 Rb\n0.333333 0.666667 0.000000 Nb\n0.333333 0.666667 0.500000 Nb\n0.073846 0.784597 0.750000 Ge\n0.710750 0.926154 0.750000 Ge\n0.215403 0.289249 0.750000 Ge\n0.215403 0.926154 0.250000 Ge\n0.073846 0.289249 0.250000 Ge\n0.710750 0.784597 0.250000 Ge\n0.560945 0.659002 0.110170 O\n0.098057 0.659002 0.610170 O\n0.340998 0.439055 0.610170 O\n0.098057 0.659002 0.889830 O\n0.340998 0.439055 0.889830 O\n0.560945 0.901943 0.889830 O\n0.340998 0.901943 0.110170 O\n0.560945 0.659002 0.389830 O\n0.801034 0.733271 0.750000 O\n0.098057 0.439055 0.110170 O\n0.266730 0.067764 0.750000 O\n0.932235 0.198966 0.750000 O\n0.098057 0.439055 0.389830 O\n0.801034 0.067764 0.250000 O\n0.932235 0.733271 0.250000 O\n0.266729 0.198966 0.250000 O\n0.340998 0.901943 0.389830 O\n0.560945 0.901943 0.610170 O\n",
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{
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"structure_string": "Pr2 Co18 Si8\n1.0\n6.756101 -0.000000 -3.786674\n-2.122363 6.414084 -3.786674\n0.000141 0.000196 7.920633\nPr Co Si\n2 18 8\ndirect\n0.250000 0.250000 0.500000 Pr\n0.750000 0.750000 0.500001 Pr\n0.809205 0.050450 0.359655 Co\n0.199893 0.070819 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 -0.000000 0.000000 Co\n0.309205 0.809205 0.359655 Co\n0.550449 0.309205 0.359655 Co\n0.800107 0.929180 0.000001 Co\n0.429181 0.300107 0.000000 Co\n0.570819 0.699892 0.000000 Co\n0.300107 0.570819 0.000000 Co\n0.699893 0.429180 0.000000 Co\n0.070820 0.800107 0.000000 Co\n0.929181 0.199893 0.000000 Co\n0.050449 0.550449 0.359655 Co\n0.690795 0.190795 0.640346 Co\n0.949551 0.449551 0.640346 Co\n0.449551 0.690795 0.640346 Co\n0.190795 0.949551 0.640346 Co\n0.047507 0.209431 0.756938 Si\n0.209431 0.709431 0.756938 Si\n0.452493 0.952493 0.243063 Si\n0.290569 0.452493 0.243063 Si\n0.952493 0.790569 0.243063 Si\n0.709431 0.547507 0.756938 Si\n0.547507 0.047507 0.756938 Si\n0.790569 0.290569 0.243063 Si\n",
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{
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{
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"created_at": "2022-09-04T14:38:29.870913Z",
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"id": "jvasp-25029",
"created_at": "2022-09-04T14:38:28.274411Z",
"updated_at": "2022-09-04T14:38:28.274428Z",
"structure_string": "Ca4 Mg4 Ge4 O16\n1.0\n5.047885 0.000000 0.000000\n-0.000000 6.412992 0.000000\n0.000000 0.000000 11.283321\nCa Mg Ge O\n4 4 4 16\ndirect\n0.511373 0.250000 0.774549 Ca\n0.988629 0.250000 0.274549 Ca\n0.488628 0.750000 0.225450 Ca\n0.011372 0.750000 0.725450 Ca\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.923022 0.750000 0.419407 Ge\n0.576980 0.750000 0.919407 Ge\n0.423021 0.250000 0.080593 Ge\n0.076979 0.250000 0.580593 Ge\n0.737153 0.969764 0.851903 O\n0.772190 0.250000 0.079463 O\n0.272189 0.750000 0.420537 O\n0.737153 0.530235 0.851903 O\n0.262848 0.030235 0.148097 O\n0.742627 0.750000 0.558331 O\n0.227811 0.750000 0.920537 O\n0.762848 0.530235 0.351903 O\n0.727812 0.250000 0.579463 O\n0.237153 0.469764 0.648097 O\n0.237153 0.030235 0.648097 O\n0.757374 0.750000 0.058331 O\n0.242627 0.250000 0.941669 O\n0.262848 0.469764 0.148097 O\n0.762848 0.969764 0.351903 O\n0.257374 0.250000 0.441669 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-Mg-O",
"density": 3.6554644076465146,
"density_atomic": 0.07665684437086229,
"volume": 365.2641878204285,
"volume_molar": 7.855972691577493,
"formula_full": "Ca4 Mg4 Ge4 O16",
"formula_reduced": "CaMgGeO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.11018706,
"spacegroup": 62
},
{
"id": "jvasp-47582",
"created_at": "2022-09-04T14:38:28.479361Z",
"updated_at": "2022-09-04T14:38:28.479371Z",
"structure_string": "Li4 Co6 Sb2 O16\n1.0\n2.874343 -4.978508 0.000000\n2.874343 4.978508 -0.000000\n0.000000 -0.000000 9.380051\nLi Co Sb O\n4 6 2 16\ndirect\n0.666667 0.333332 0.099788 Li\n0.000000 0.000000 0.005231 Li\n0.000000 0.000000 0.505230 Li\n0.333332 0.666667 0.599788 Li\n0.169610 0.339220 0.284412 Co\n0.169610 0.830389 0.284412 Co\n0.660779 0.830389 0.284412 Co\n0.830389 0.660779 0.784412 Co\n0.339221 0.169610 0.784412 Co\n0.830389 0.169610 0.784412 Co\n0.666667 0.333332 0.508061 Sb\n0.333332 0.666667 0.008061 Sb\n0.158688 0.841311 0.900699 O\n0.158688 0.317377 0.900699 O\n0.333332 0.666667 0.387269 O\n0.483824 0.967648 0.166183 O\n0.032351 0.516175 0.166183 O\n0.841310 0.158689 0.400699 O\n0.967648 0.483824 0.666183 O\n0.516175 0.483824 0.666183 O\n0.841310 0.682621 0.400699 O\n0.000000 0.000000 0.191844 O\n0.000000 0.000000 0.691844 O\n0.666667 0.333332 0.887269 O\n0.483824 0.516175 0.166183 O\n0.317378 0.158689 0.400699 O\n0.516175 0.032351 0.666183 O\n0.682622 0.841311 0.900699 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.448659646549133,
"density_atomic": 0.10430017442495426,
"volume": 268.4559268896187,
"volume_molar": 5.77385492709126,
"formula_full": "Li4 Co6 Sb2 O16",
"formula_reduced": "Li2Co3SbO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.724764771428571,
"spacegroup": 186
}
]
}