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{
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{
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{
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{
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"structure_string": "Cr4 P12 O36\n1.0\n6.023023 0.000000 2.539405\n-3.338214 6.635352 7.917653\n-2.689343 -6.561133 6.378647\nCr P O\n4 12 36\ndirect\n0.750000 0.750000 0.250000 Cr\n0.250001 0.750000 0.750001 Cr\n0.250001 0.250000 0.750000 Cr\n0.749999 0.250001 0.250001 Cr\n0.048414 0.500004 0.249998 P\n0.548414 0.999996 0.750001 P\n0.951586 0.500004 0.749999 P\n0.451586 0.999996 0.250001 P\n0.594465 0.386593 0.936261 P\n0.094465 0.886586 0.436262 P\n0.094465 0.113407 0.063739 P\n0.594465 0.613414 0.563737 P\n0.905535 0.886586 0.936262 P\n0.405535 0.386593 0.436261 P\n0.405535 0.613414 0.063737 P\n0.905535 0.113407 0.563739 P\n0.999995 0.000007 0.000000 O\n0.500005 0.499993 0.500001 O\n0.499995 0.499993 0.000001 O\n0.000005 0.000007 0.499999 O\n0.530403 0.640530 0.187208 O\n0.030396 0.140537 0.687209 O\n0.469604 0.359463 0.812791 O\n0.969598 0.859470 0.312792 O\n0.469597 0.640530 0.687208 O\n0.969604 0.140537 0.187209 O\n0.530396 0.359463 0.312791 O\n0.030403 0.859470 0.812792 O\n0.068090 0.397005 0.698336 O\n0.568100 0.897014 0.198336 O\n0.931911 0.397006 0.198336 O\n0.431900 0.897014 0.698336 O\n0.068100 0.602986 0.801664 O\n0.568089 0.102994 0.301664 O\n0.931900 0.602986 0.301664 O\n0.431910 0.102994 0.801664 O\n0.807904 0.555168 0.620842 O\n0.307908 0.055185 0.120842 O\n0.192095 0.555168 0.120842 O\n0.692092 0.055185 0.620841 O\n0.807908 0.444815 0.879159 O\n0.307905 0.944832 0.379158 O\n0.192092 0.444815 0.379158 O\n0.692095 0.944832 0.879158 O\n0.133097 0.220415 0.946834 O\n0.633102 0.720406 0.446831 O\n0.866898 0.779594 0.053169 O\n0.366903 0.279585 0.553166 O\n0.366898 0.720406 0.946831 O\n0.866903 0.220415 0.446834 O\n0.633097 0.279585 0.053166 O\n0.133102 0.779594 0.553169 O\n",
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{
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"structure_string": "Ca1 Sm4 Tm4 O12\n1.0\n6.099046 0.400207 0.373797\n0.568822 9.384424 0.679081\n0.371406 0.478324 5.832108\nCa Sm Tm O\n1 4 4 12\ndirect\n0.298595 0.118003 0.384906 Ca\n0.972413 0.169697 0.965334 Sm\n0.437526 0.727551 0.484364 Sm\n0.611721 0.301123 0.569782 Sm\n0.947949 0.741829 0.026181 Sm\n0.895824 0.942414 0.481831 Tm\n0.053750 0.516697 0.525460 Tm\n0.458007 0.949597 0.917148 Tm\n0.533857 0.511144 0.016959 Tm\n0.039661 0.725020 0.624570 O\n0.244483 0.618996 0.208999 O\n0.163671 0.944242 0.171919 O\n0.374803 0.497273 0.694900 O\n0.311730 0.170732 0.759133 O\n0.471086 0.310465 0.236329 O\n0.608510 0.736491 0.830286 O\n0.676764 0.889314 0.238859 O\n0.766682 0.562684 0.289465 O\n0.758042 0.052942 0.778733 O\n0.836257 0.394405 0.795499 O\n0.934504 0.181884 0.353511 O\n",
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{
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{
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{
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"updated_at": "2021-11-28T01:37:49.816000Z",
"spacegroup": 221
},
{
"id": "mp-14865",
"created_at": "2022-09-04T14:46:27.881165Z",
"structure_string": "Sr32 Al48 W8 O128\n1.0\n-9.556493 -9.556493 9.488089\n-9.556493 9.556493 -9.488089\n9.556493 -9.556493 -9.488089\nSr Al W O\n32 48 8 128\ndirect\n0.505809 0.752905 0.502905 Sr\n0.750000 0.497095 0.002905 Sr\n0.005809 0.002905 0.252905 Sr\n0.250000 0.747095 0.752905 Sr\n0.494191 0.247095 0.497095 Sr\n0.250000 0.502905 0.997095 Sr\n0.994191 0.997095 0.747095 Sr\n0.750000 0.252905 0.247095 Sr\n0.009331 0.504665 0.254665 Sr\n0.750000 0.745335 0.754665 Sr\n0.509331 0.754665 0.004665 Sr\n0.250000 0.995335 0.504665 Sr\n0.990669 0.495335 0.745335 Sr\n0.250000 0.254665 0.245335 Sr\n0.490669 0.245335 0.995335 Sr\n0.750000 0.004665 0.495335 Sr\n0.244937 0.738099 0.240433 Sr\n0.502334 0.495497 0.740433 Sr\n0.744937 0.740433 0.238099 Sr\n0.497666 0.993162 0.738099 Sr\n0.755063 0.261901 0.759567 Sr\n0.497666 0.504503 0.259567 Sr\n0.255063 0.259567 0.761901 Sr\n0.502334 0.006838 0.261901 Sr\n0.997666 0.238099 0.493162 Sr\n0.255063 0.995497 0.993162 Sr\n0.002334 0.240433 0.995497 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0.089103 0.589066 O\n0.000037 0.410934 0.086245 O\n0.675311 0.586208 0.586245 O\n0.500037 0.586245 0.910934 O\n0.324689 0.910897 0.410934 O\n0.175311 0.089066 0.589103 O\n0.500037 0.913792 0.089103 O\n0.824689 0.913755 0.913792 O\n0.000037 0.589103 0.413792 O\n0.824689 0.910934 0.410897 O\n0.499963 0.086208 0.910897 O\n0.175311 0.086245 0.086208 O\n0.999963 0.410897 0.586208 O\n0.858106 0.428957 0.928320 O\n0.499363 0.570214 0.428320 O\n0.358106 0.428320 0.928957 O\n0.500637 0.070851 0.428957 O\n0.141894 0.571043 0.071680 O\n0.500637 0.429786 0.571680 O\n0.641894 0.571680 0.071043 O\n0.499363 0.929149 0.571043 O\n0.000637 0.928957 0.570851 O\n0.641894 0.070214 0.070851 O\n0.999363 0.928320 0.070214 O\n0.141894 0.570851 0.570214 O\n0.999363 0.071043 0.429149 O\n0.358106 0.929786 0.929149 O\n0.000637 0.071680 0.929786 O\n0.858106 0.429149 0.429786 O\n0.837573 0.588508 0.927485 O\n0.338978 0.589913 0.427485 O\n0.337573 0.427485 0.088508 O\n0.661022 0.250935 0.588508 O\n0.162427 0.411492 0.072515 O\n0.661022 0.410087 0.572515 O\n0.662427 0.572515 0.911492 O\n0.338978 0.749065 0.411492 O\n0.161022 0.088508 0.750935 O\n0.662427 0.089913 0.250935 O\n0.838978 0.927485 0.089913 O\n0.162427 0.750935 0.589913 O\n0.838978 0.911492 0.249065 O\n0.337573 0.910087 0.749065 O\n0.161022 0.072515 0.910087 O\n0.837573 0.249065 0.410087 O\n0.829686 0.409497 0.079023 O\n0.669526 0.749337 0.579023 O\n0.329686 0.579023 0.909497 O\n0.330474 0.079811 0.409497 O\n0.170314 0.590503 0.920977 O\n0.330474 0.250663 0.420977 O\n0.670314 0.420977 0.090503 O\n0.669526 0.920189 0.590503 O\n0.830474 0.909497 0.579811 O\n0.670314 0.249337 0.079811 O\n0.169526 0.079023 0.249337 O\n0.170314 0.579811 0.749337 O\n0.169526 0.090503 0.420189 O\n0.329686 0.750663 0.920189 O\n0.830474 0.920977 0.750663 O\n0.829686 0.420189 0.250663 O\n0.170429 0.750346 0.083143 O\n0.332797 0.412714 0.583143 O\n0.670429 0.583143 0.250346 O\n0.667203 0.079917 0.750346 O\n0.829571 0.249654 0.916857 O\n0.667203 0.587286 0.416857 O\n0.329571 0.416857 0.749654 O\n0.332797 0.920083 0.249654 O\n0.167203 0.250346 0.579917 O\n0.329571 0.912714 0.079917 O\n0.832797 0.083143 0.912714 O\n0.829571 0.579917 0.412714 O\n0.832797 0.749654 0.420083 O\n0.670429 0.087286 0.920083 O\n0.167203 0.916857 0.087286 O\n0.170429 0.420083 0.587286 O\n0.178750 0.568912 0.249927 O\n0.681015 0.571177 0.749927 O\n0.678750 0.749927 0.068912 O\n0.318985 0.890162 0.568912 O\n0.821250 0.431088 0.750073 O\n0.318985 0.428823 0.250073 O\n0.321250 0.250073 0.931088 O\n0.681015 0.109838 0.431088 O\n0.818985 0.068912 0.390162 O\n0.321250 0.071177 0.890162 O\n0.181015 0.249927 0.071177 O\n0.821250 0.390162 0.571177 O\n0.181015 0.931088 0.609838 O\n0.678750 0.928823 0.109838 O\n0.818985 0.750073 0.928823 O\n0.178750 0.609838 0.428823 O\n0.558119 0.885362 0.328294 O\n0.442932 0.270175 0.828294 O\n0.058119 0.828294 0.385362 O\n0.557068 0.827243 0.885362 O\n0.441881 0.114638 0.671706 O\n0.557068 0.729825 0.171706 O\n0.941881 0.171706 0.614638 O\n0.442932 0.172757 0.114638 O\n0.057068 0.385362 0.327243 O\n0.941881 0.770175 0.827243 O\n0.942932 0.328294 0.770175 O\n0.441881 0.327243 0.270175 O\n0.942932 0.614638 0.672757 O\n0.058119 0.229825 0.172757 O\n0.057068 0.671706 0.229825 O\n0.558119 0.672757 0.729825 O\n0.368791 0.695783 0.172232 O\n0.476450 0.303442 0.672232 O\n0.868791 0.672232 0.195783 O\n0.523550 0.826992 0.695783 O\n0.631209 0.304217 0.827768 O\n0.523550 0.696558 0.327768 O\n0.131209 0.327768 0.804217 O\n0.476450 0.173008 0.304217 O\n0.023550 0.195783 0.326992 O\n0.131209 0.803442 0.826992 O\n0.976450 0.172232 0.803442 O\n0.631209 0.326992 0.303442 O\n0.976450 0.804217 0.673008 O\n0.868791 0.196558 0.173008 O\n0.023550 0.827768 0.196558 O\n0.368791 0.673008 0.696558 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
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"Al",
"W",
"O"
],
"chemical_system": "Al-O-Sr-W",
"density": 3.649482289351125,
"density_atomic": 0.06231863296283307,
"volume": 3466.0580588926387,
"volume_molar": 9.663467367122147,
"formula_full": "Sr32 Al48 W8 O128",
"formula_reduced": "Sr4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy": -1685.55706301,
"energy_per_atom": -7.803504921342593,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:34.410000Z",
"spacegroup": 142
},
{
"id": "mp-1209492",
"created_at": "2022-09-04T14:46:32.929701Z",
"structure_string": "Rb12 Ho4 Cl24\n1.0\n4.008605 13.091499 0.000000\n-4.008605 13.091499 0.000000\n0.000000 2.143473 12.800092\nRb Ho Cl\n12 4 24\ndirect\n0.302619 0.796336 0.067014 Rb\n0.697381 0.203664 0.932986 Rb\n0.203664 0.697381 0.432986 Rb\n0.796336 0.302619 0.567014 Rb\n0.465765 0.841567 0.355809 Rb\n0.534235 0.158433 0.644191 Rb\n0.158433 0.534235 0.144191 Rb\n0.841567 0.465765 0.855809 Rb\n0.650938 0.025508 0.299410 Rb\n0.349062 0.974492 0.700590 Rb\n0.974492 0.349062 0.200590 Rb\n0.025508 0.650938 0.799410 Rb\n0.783189 0.216811 0.250000 Ho\n0.216811 0.783189 0.750000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.622270 0.723355 0.081352 Cl\n0.377730 0.276645 0.918648 Cl\n0.276645 0.377730 0.418648 Cl\n0.723355 0.622270 0.581352 Cl\n0.496169 0.386647 0.179689 Cl\n0.503831 0.613353 0.820311 Cl\n0.613353 0.503831 0.320311 Cl\n0.386647 0.496169 0.679689 Cl\n0.782332 0.863520 0.034874 Cl\n0.217668 0.136480 0.965126 Cl\n0.136480 0.217668 0.465126 Cl\n0.863520 0.782332 0.534874 Cl\n0.914300 0.968269 0.695503 Cl\n0.085700 0.031731 0.304497 Cl\n0.031731 0.085700 0.804497 Cl\n0.968269 0.914300 0.195503 Cl\n0.717210 0.166879 0.434450 Cl\n0.282790 0.833121 0.565550 Cl\n0.833121 0.282790 0.065550 Cl\n0.166879 0.717210 0.934450 Cl\n0.360738 0.140157 0.185503 Cl\n0.639262 0.859843 0.814497 Cl\n0.859843 0.639262 0.314497 Cl\n0.140157 0.360738 0.685503 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"Ho",
"Cl"
],
"chemical_system": "Cl-Ho-Rb",
"density": 3.1347870663789945,
"density_atomic": 0.02977379979804431,
"volume": 1343.4630538030083,
"volume_molar": 20.226309039652925,
"formula_full": "Rb12 Ho4 Cl24",
"formula_reduced": "Rb3HoCl6",
"formula_anonymous": "AB3C6",
"energy": -174.68968522,
"energy_per_atom": -4.3672421305,
"energy_above_hull": null,
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"band_gap": 4.9849,
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"updated_at": "2021-11-28T01:37:32.717000Z",
"spacegroup": 15
}
]
}