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{
"id": "mp-22477",
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"formula_full": "Ta24 P12",
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{
"id": "mp-676598",
"created_at": "2022-09-04T14:45:39.520269Z",
"structure_string": "Tl8 Pb8 Cl24\n1.0\n0.000000 8.480866 8.633910\n7.874981 0.000000 8.633910\n7.874981 8.480866 0.000000\nTl Pb Cl\n8 8 24\ndirect\n0.525748 0.155390 0.474252 Tl\n0.155390 0.525748 0.844610 Tl\n0.348702 0.649572 0.974915 Tl\n0.025085 0.973189 0.651298 Tl\n0.497350 0.995958 0.004042 Tl\n0.973189 0.025085 0.350428 Tl\n0.649572 0.348702 0.026811 Tl\n0.995958 0.497350 0.502650 Tl\n0.747206 0.747206 0.752794 Pb\n0.865751 0.865751 0.134249 Pb\n0.342160 0.638587 0.361413 Pb\n0.839327 0.492357 0.160673 Pb\n0.638587 0.342160 0.657840 Pb\n0.492357 0.839327 0.507643 Pb\n0.149671 0.149671 0.850329 Pb\n0.247206 0.247206 0.252794 Pb\n0.785221 0.839998 0.438674 Cl\n0.058999 0.699668 0.573242 Cl\n0.313469 0.313469 0.686531 Cl\n0.839998 0.785221 0.936108 Cl\n0.063892 0.561326 0.160002 Cl\n0.197401 0.814708 0.185292 Cl\n0.699668 0.058999 0.668091 Cl\n0.331909 0.426758 0.300332 Cl\n0.111032 0.890085 0.888968 Cl\n0.636600 0.384202 0.363400 Cl\n0.561326 0.063892 0.214779 Cl\n0.426758 0.331909 0.941001 Cl\n0.585784 0.655393 0.065561 Cl\n0.441446 0.919781 0.782165 Cl\n0.890085 0.111032 0.109915 Cl\n0.384202 0.636600 0.615798 Cl\n0.655393 0.585784 0.693262 Cl\n0.306738 0.934439 0.344607 Cl\n0.814708 0.197401 0.802599 Cl\n0.919781 0.441446 0.856608 Cl\n0.143392 0.217835 0.080219 Cl\n0.686666 0.686666 0.313334 Cl\n0.934439 0.306738 0.414216 Cl\n0.217835 0.143392 0.558554 Cl\n",
"nsites": 40,
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"elements": [
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"Cl"
],
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"density": 5.966137203314032,
"density_atomic": 0.03468428630394361,
"volume": 1153.259999340162,
"volume_molar": 17.362735122259906,
"formula_full": "Tl8 Pb8 Cl24",
"formula_reduced": "TlPbCl3",
"formula_anonymous": "ABC3",
"energy": -150.64428741,
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"energy_uncorrected": -135.90828741,
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"spacegroup": 42
},
{
"id": "mp-1221637",
"created_at": "2022-09-04T14:45:39.769819Z",
"structure_string": "Mn1 Co1 Cu1 Sn1\n1.0\n0.000000 3.041275 3.041275\n3.041275 0.000000 3.041275\n3.041275 3.041275 0.000000\nMn Co Cu Sn\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Cu\n0.500000 0.500000 0.500000 Sn\n",
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"density": 8.740381413235221,
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"volume": 56.25965589554536,
"volume_molar": 8.470089172803451,
"formula_full": "Mn1 Co1 Cu1 Sn1",
"formula_reduced": "MnCoCuSn",
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"energy": -24.2080576,
"energy_per_atom": -6.0520144,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:08.620000Z",
"spacegroup": 216
},
{
"id": "mp-771478",
"created_at": "2022-09-04T14:45:39.153684Z",
"structure_string": "Mn3 Fe2 P6 W1 O24\n1.0\n8.653530 -0.103817 -0.073278\n4.385232 -7.632163 0.000000\n4.385232 -2.556264 -7.191344\nMn Fe P W O\n3 2 6 1 24\ndirect\n0.056713 0.647762 0.647762 Mn\n0.442181 0.852606 0.852606 Mn\n0.937990 0.354004 0.354004 Mn\n0.027950 0.990683 0.990683 Fe\n0.502362 0.499213 0.499213 Fe\n0.250209 0.252987 0.548250 P\n0.250209 0.948554 0.252987 P\n0.250209 0.548250 0.948554 P\n0.742024 0.457685 0.055058 P\n0.742024 0.055058 0.745233 P\n0.742024 0.745233 0.457685 P\n0.572217 0.142594 0.142594 W\n0.073000 0.095090 0.326732 O\n0.073000 0.505179 0.095090 O\n0.073000 0.326732 0.505179 O\n0.232771 0.093561 0.737878 O\n0.426357 0.175054 0.381343 O\n0.305390 0.398744 0.542402 O\n0.232771 0.935791 0.093561 O\n0.305390 0.753463 0.398744 O\n0.563171 0.605752 0.013233 O\n0.305390 0.542402 0.753463 O\n0.753191 0.254108 0.081448 O\n0.563171 0.013233 0.817842 O\n0.426357 0.017247 0.175054 O\n0.232771 0.737878 0.935791 O\n0.712196 0.435987 0.254834 O\n0.426357 0.381343 0.017247 O\n0.712196 0.254834 0.596984 O\n0.753191 0.081448 0.911252 O\n0.712196 0.596984 0.435987 O\n0.563171 0.817842 0.605752 O\n0.753191 0.911252 0.254108 O\n0.928553 0.691583 0.474923 O\n0.928553 0.474923 0.904939 O\n0.928553 0.904939 0.691583 O\n",
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"elements": [
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"density": 3.6392879625123,
"density_atomic": 0.07658786325964335,
"volume": 470.04836625295405,
"volume_molar": 7.86304840439812,
"formula_full": "Mn3 Fe2 P6 W1 O24",
"formula_reduced": "Mn3Fe2P6WO24",
"formula_anonymous": "AB2C3D6E24",
"energy": -294.25369311000003,
"energy_per_atom": -8.1737136975,
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"updated_at": "2021-11-28T01:37:12.754000Z",
"spacegroup": 146
},
{
"id": "mp-1221448",
"created_at": "2022-09-04T14:45:39.276198Z",
"structure_string": "Na1 Co2 O4\n1.0\n-2.426249 1.575153 0.736442\n2.343458 4.487944 -0.551286\n-2.327835 -1.653165 -5.208975\nNa Co O\n1 2 4\ndirect\n0.998410 0.844002 0.498029 Na\n0.486532 0.493932 0.981410 Co\n0.004425 0.011682 0.020744 Co\n0.931387 0.414939 0.177765 O\n0.497801 0.881627 0.186257 O\n0.053968 0.596164 0.805594 O\n0.490977 0.100153 0.821200 O\n",
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],
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"density": 4.000981726770425,
"density_atomic": 0.08233255108848167,
"volume": 85.02105069569866,
"volume_molar": 7.3144104978941895,
"formula_full": "Na1 Co2 O4",
"formula_reduced": "Na(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -44.32570286,
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{
"id": "mp-28034",
"created_at": "2022-09-04T14:45:39.398778Z",
"structure_string": "Cu8 P28\n1.0\n3.644862 6.358330 0.000000\n-3.644862 6.358330 0.000000\n0.000000 4.441799 14.000004\nCu P\n8 28\ndirect\n0.281300 0.281300 0.427182 Cu\n0.718700 0.718700 0.572818 Cu\n0.383330 0.383330 0.793982 Cu\n0.616670 0.616670 0.206018 Cu\n0.156514 0.156514 0.032733 Cu\n0.843486 0.843486 0.967267 Cu\n0.034124 0.034124 0.646260 Cu\n0.965876 0.965876 0.353740 Cu\n0.958805 0.443336 0.377223 P\n0.556664 0.041195 0.622777 P\n0.041195 0.556664 0.622777 P\n0.443336 0.958805 0.377223 P\n0.970944 0.440210 0.223545 P\n0.559790 0.029056 0.776455 P\n0.029056 0.559790 0.776455 P\n0.440210 0.970944 0.223545 P\n0.775995 0.775995 0.406725 P\n0.224005 0.224005 0.593275 P\n0.894688 0.894688 0.796528 P\n0.105312 0.105312 0.203472 P\n0.653338 0.653338 0.043387 P\n0.346662 0.346662 0.956613 P\n0.528090 0.528090 0.644951 P\n0.471910 0.471910 0.355049 P\n0.642605 0.172714 0.018868 P\n0.827286 0.357395 0.981132 P\n0.357395 0.827286 0.981132 P\n0.172714 0.642605 0.018868 P\n0.272327 0.764815 0.421575 P\n0.235185 0.727673 0.578425 P\n0.727673 0.235185 0.578425 P\n0.764815 0.272327 0.421575 P\n0.538059 0.224864 0.170454 P\n0.775136 0.461941 0.829546 P\n0.461941 0.775136 0.829546 P\n0.224864 0.538059 0.170454 P\n",
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"formula_full": "Cu8 P28",
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"energy": -188.00842301,
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{
"id": "mp-1218901",
"created_at": "2022-09-04T14:45:39.487595Z",
"structure_string": "Sr3 U6 O28\n1.0\n6.926091 0.000000 0.000000\n-3.429765 9.160686 0.000000\n-3.432510 -1.371755 9.083576\nSr U O\n3 6 28\ndirect\n0.968975 0.912202 0.053700 Sr\n0.022643 0.458346 0.600882 Sr\n0.333977 0.268189 0.406396 Sr\n0.305830 0.856074 0.481786 U\n0.306825 0.341518 0.996515 U\n0.660944 0.170713 0.807122 U\n0.661024 0.666863 0.311680 U\n0.016032 0.034278 0.660837 U\n0.015393 0.519739 0.174719 U\n0.265938 0.985930 0.336965 O\n0.289647 0.481041 0.866523 O\n0.671743 0.299099 0.658941 O\n0.663465 0.783820 0.160799 O\n0.062463 0.197486 0.551076 O\n0.016217 0.662108 0.046882 O\n0.325206 0.028954 0.641207 O\n0.325226 0.497941 0.172255 O\n0.413039 0.726630 0.361329 O\n0.413682 0.220709 0.867344 O\n0.907448 0.854842 0.483770 O\n0.907259 0.342265 0.995850 O\n0.659935 0.989153 0.602433 O\n0.660048 0.462959 0.128432 O\n0.996165 0.682096 0.324881 O\n0.996901 0.187187 0.820440 O\n0.715084 0.077796 0.217306 O\n0.435255 0.482715 0.622164 O\n0.920500 0.097026 0.233372 O\n0.800112 0.597147 0.737652 O\n0.692199 0.158489 0.307559 O\n0.605430 0.583585 0.726163 O\n0.287234 0.723916 0.619258 O\n0.269190 0.194818 0.124764 O\n0.665034 0.018421 0.922026 O\n0.674699 0.518036 0.438840 O\n0.013423 0.906569 0.803286 O\n0.056015 0.408890 0.337399 O\n",
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"formula_full": "Sr3 U6 O28",
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{
"id": "mp-1237289",
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"structure_string": "Co2 S4 N4 O28\n1.0\n12.661477 0.000000 0.000000\n0.000000 6.154865 0.000000\n0.000000 3.250469 8.649291\nCo S N O\n2 4 4 28\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.395105 0.715099 0.920702 S\n0.604895 0.284901 0.079298 S\n0.895105 0.284901 0.579298 S\n0.104895 0.715099 0.420702 S\n0.717823 0.867943 0.783456 N\n0.282177 0.132057 0.216544 N\n0.217823 0.132057 0.716544 N\n0.782177 0.867943 0.283456 N\n0.440429 0.865166 0.778420 O\n0.559571 0.134834 0.221580 O\n0.940429 0.134834 0.721580 O\n0.059571 0.865166 0.278420 O\n0.436547 0.760569 0.497048 O\n0.563453 0.239431 0.502952 O\n0.936547 0.239431 0.002952 O\n0.063453 0.760569 0.997048 O\n0.400503 0.388727 0.643590 O\n0.599497 0.611273 0.356410 O\n0.900503 0.611273 0.856410 O\n0.099497 0.388727 0.143590 O\n0.105317 0.781296 0.555227 O\n0.894683 0.218704 0.444773 O\n0.605317 0.218704 0.944773 O\n0.394683 0.781296 0.055227 O\n0.352685 0.493473 0.931037 O\n0.647315 0.506527 0.068963 O\n0.852685 0.506527 0.568963 O\n0.147315 0.493473 0.431037 O\n0.100237 0.417058 0.895628 O\n0.899763 0.582942 0.104372 O\n0.600237 0.582942 0.604372 O\n0.399763 0.417058 0.395628 O\n0.216529 0.981588 0.831537 O\n0.783471 0.018412 0.168463 O\n0.716529 0.018412 0.668463 O\n0.283471 0.981588 0.331537 O\n",
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{
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{
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