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{
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"created_at": "2022-09-04T14:37:50.685873Z",
"updated_at": "2022-09-04T14:37:50.685892Z",
"structure_string": "Zn3 Te1 As2 Pb3 O14\n1.0\n4.304747 -7.456040 0.000000\n4.304747 7.456040 -0.000000\n0.000000 -0.000000 5.290246\nZn Te As Pb O\n3 1 2 3 14\ndirect\n0.240798 0.000000 0.500000 Zn\n0.759202 0.759202 0.500000 Zn\n0.000000 0.240798 0.500000 Zn\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.546134 As\n0.666667 0.333333 0.453867 As\n0.596509 0.000000 0.000000 Pb\n0.403491 0.403491 0.000000 Pb\n0.000000 0.596509 0.000000 Pb\n0.213433 0.125483 0.786770 O\n0.333333 0.666667 0.223589 O\n0.786567 0.912051 0.213231 O\n0.183583 0.461897 0.680133 O\n0.874517 0.087950 0.786770 O\n0.666667 0.333333 0.776411 O\n0.125483 0.213433 0.213231 O\n0.087950 0.874517 0.213231 O\n0.278314 0.816417 0.680133 O\n0.816417 0.278314 0.319868 O\n0.461897 0.183583 0.319868 O\n0.538104 0.721687 0.680133 O\n0.912051 0.786567 0.786770 O\n0.721687 0.538104 0.319868 O\n",
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{
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"structure_string": "K2 Y1 Nb5 O15\n1.0\n3.969082 0.000000 0.000000\n0.000000 8.653168 -3.473407\n0.000000 0.000040 9.324262\nK Y Nb O\n2 1 5 15\ndirect\n0.000000 0.699841 0.300159 K\n0.000000 0.300159 0.699841 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.058109 0.317446 Nb\n0.500000 0.317446 0.058109 Nb\n0.500000 0.941892 0.682554 Nb\n0.500000 0.682555 0.941891 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.500000 0.500000 O\n0.000000 0.723919 0.953868 O\n0.500000 0.272181 0.458282 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.276081 0.046131 O\n0.500000 0.727820 0.541717 O\n0.500000 0.165136 0.834864 O\n0.000000 0.046131 0.276081 O\n0.500000 0.874516 0.874515 O\n0.500000 0.541718 0.727819 O\n0.500000 0.458283 0.272180 O\n0.500000 0.834864 0.165136 O\n0.500000 0.125485 0.125485 O\n0.000000 0.953869 0.723919 O\n0.500000 0.500000 -0.000000 O\n",
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"structure_string": "Mn5 Si4 O14\n1.0\n-5.650691 0.000951 -0.177932\n2.338566 7.113670 0.135390\n-0.420018 -3.430371 -7.311468\nMn Si O\n5 4 14\ndirect\n0.000000 0.000000 0.000000 Mn\n0.097862 0.424463 0.793397 Mn\n0.656769 0.571895 0.711880 Mn\n0.343230 0.428105 0.288120 Mn\n0.902137 0.575537 0.206603 Mn\n0.517626 0.211542 0.858421 Si\n0.758183 0.236219 0.379285 Si\n0.241816 0.763781 0.620716 Si\n0.482373 0.788458 0.141579 Si\n0.476695 0.979091 0.686872 O\n0.580950 0.640750 0.203332 O\n0.000757 0.810429 0.745031 O\n0.325422 0.585979 0.647729 O\n0.669714 0.822907 0.980734 O\n0.330285 0.177093 0.019266 O\n0.523305 0.020909 0.313128 O\n-0.000758 0.189571 0.254969 O\n0.419050 0.359250 0.796668 O\n0.165902 0.658717 0.400011 O\n0.834097 0.341283 0.599989 O\n0.812080 0.314914 0.940873 O\n0.674578 0.414021 0.352271 O\n0.187919 0.685086 0.059127 O\n",
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{
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"created_at": "2022-09-04T14:37:58.249404Z",
"updated_at": "2022-09-04T14:37:58.249432Z",
"structure_string": "Pr6 Cd4 Pd13\n1.0\n8.073179 -0.000000 -2.854300\n-4.036589 6.991577 -2.854300\n-0.000000 -0.000000 8.562899\nPr Cd Pd\n6 4 13\ndirect\n0.301851 0.000000 0.301851 Pr\n0.698149 0.000000 0.698149 Pr\n0.301851 0.301851 0.000000 Pr\n0.000000 0.698150 0.698149 Pr\n0.698149 0.698150 0.000000 Pr\n0.000000 0.301851 0.301851 Pr\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.659956 0.340044 0.000000 Pd\n0.319911 0.659956 0.659956 Pd\n0.340044 0.000000 0.659956 Pd\n0.680089 0.340044 0.340044 Pd\n0.340044 0.340044 0.680089 Pd\n0.659956 0.000000 0.340044 Pd\n0.659956 0.659956 0.319912 Pd\n0.659956 0.319912 0.659956 Pd\n0.340044 0.659956 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.340044 0.659956 Pd\n0.340044 0.680089 0.340044 Pd\n0.000000 0.659956 0.340044 Pd\n",
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"structure_string": "Sr1 Nb6 O16\n1.0\n3.922420 0.000000 0.000000\n0.000000 8.576791 -3.209449\n0.000000 0.059500 9.157420\nSr Nb O\n1 6 16\ndirect\n0.500000 0.398505 0.601495 Sr\n0.000000 0.627398 0.999894 Nb\n0.000000 0.207842 0.792158 Nb\n0.000000 0.741519 0.621213 Nb\n0.000000 0.378787 0.258481 Nb\n0.000000 0.000105 0.372601 Nb\n0.000000 0.994219 0.005781 Nb\n0.000000 0.188423 0.557154 O\n0.000000 0.236760 0.014207 O\n0.000000 0.985793 0.763240 O\n0.500000 0.625761 0.001653 O\n0.000000 0.509916 0.490084 O\n0.500000 0.707334 0.633589 O\n0.500000 0.224469 0.775531 O\n0.500000 0.003802 0.996198 O\n0.000000 0.442846 0.811577 O\n0.000000 0.145646 0.238320 O\n0.000000 0.761680 0.854354 O\n0.000000 0.830456 0.463253 O\n0.000000 0.536747 0.169544 O\n0.000000 0.857235 0.142764 O\n0.500000 0.366411 0.292666 O\n0.500000 0.998346 0.374238 O\n",
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"structure_string": "Ca3 Zn1 Ge5 O14\n1.0\n-0.036230 -0.000000 -5.127211\n0.000000 -8.063721 -0.000000\n-6.985374 4.031860 0.050783\nCa Zn Ge O\n3 1 5 14\ndirect\n-0.000000 0.729640 0.000000 Ca\n-0.000033 0.898466 0.584464 Ca\n0.000034 0.314002 0.415535 Ca\n-0.000000 0.314091 0.000000 Zn\n0.499829 0.552309 0.238426 Ge\n0.500171 0.313882 0.761573 Ge\n0.477237 0.647325 0.666704 Ge\n0.522763 0.980621 0.333295 Ge\n0.500000 0.075746 0.000000 Ge\n0.741800 0.464610 0.918585 O\n0.258201 0.546024 0.081415 O\n0.184961 0.980755 0.333411 O\n0.815039 0.647344 0.666589 O\n0.258196 0.232685 0.150565 O\n0.741804 0.082121 0.849435 O\n0.688154 0.777218 0.321554 O\n0.311835 0.850726 0.858242 O\n0.311846 0.455663 0.678445 O\n0.311668 0.635448 0.463307 O\n0.258407 0.163397 0.768209 O\n0.741594 0.395188 0.231791 O\n0.688165 0.992482 0.141757 O\n0.688333 0.172141 0.536693 O\n",
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"structure_string": "H8 C13 S1 O1\n1.0\n3.808251 0.026658 -0.586954\n-1.679290 5.725220 0.010152\n-0.103773 0.022269 10.552572\nH C S O\n8 13 1 1\ndirect\n0.361582 0.854225 0.854318 H\n0.242400 0.851935 0.401155 H\n0.443133 0.204724 0.579769 H\n0.570127 0.052042 0.230422 H\n0.678981 0.225112 0.812958 H\n0.890029 0.112822 0.454859 H\n0.131095 0.838226 0.619730 H\n0.929786 0.789606 0.175790 H\n0.917075 0.641353 0.237358 C\n0.258556 0.705739 0.660212 C\n0.093096 0.675820 0.364687 C\n0.383084 0.714869 0.792423 C\n0.522988 0.371006 0.055508 C\n0.721318 0.415819 0.188045 C\n0.717234 0.226913 0.268738 C\n0.089222 0.487668 0.445773 C\n0.517089 0.535577 0.846138 C\n0.416017 0.344810 0.639612 C\n0.900413 0.262171 0.394044 C\n0.546180 0.353242 0.770459 C\n0.262760 0.517205 0.582086 C\n0.188722 0.134446 0.007187 S\n0.645310 0.551926 0.979358 O\n",
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"structure_string": "K2 Bi8 Se13\n1.0\n4.206069 0.000979 -0.000021\n-0.002585 12.207945 0.093506\n-2.102948 -0.457621 13.711145\nK Bi Se\n2 8 13\ndirect\n0.586677 0.049951 0.173342 K\n0.413324 0.950049 0.826658 K\n0.558920 0.377914 0.117825 Bi\n0.281115 0.133689 0.562267 Bi\n0.718886 0.866310 0.437733 Bi\n0.074961 0.705575 0.149960 Bi\n0.925039 0.294425 0.850040 Bi\n0.188755 0.450912 0.377504 Bi\n0.811246 0.549088 0.622496 Bi\n0.441081 0.622086 0.882175 Bi\n0.482298 0.195915 0.964525 Se\n0.517703 0.804085 0.035475 Se\n0.370491 0.430035 0.740954 Se\n0.746886 0.355964 0.493748 Se\n0.253115 0.644035 0.506252 Se\n0.000001 0.500000 0.000000 Se\n0.140632 0.882908 0.281253 Se\n0.708058 0.089997 0.416141 Se\n0.291943 0.910003 0.583859 Se\n0.111482 0.268302 0.222947 Se\n0.859368 0.117092 0.718747 Se\n0.629510 0.569964 0.259046 Se\n0.888519 0.731698 0.777053 Se\n",
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"created_at": "2022-09-04T14:35:58.539410Z",
"updated_at": "2022-09-04T14:35:58.539435Z",
"structure_string": "Nd3 Al3 Si3 N2 O12\n1.0\n8.123489 0.000000 0.000000\n-4.061744 6.832431 -0.072114\n0.000000 -0.037275 4.922671\nNd Al Si N O\n3 3 3 2 12\ndirect\n0.988293 0.408704 0.005463 Nd\n0.579590 0.591297 0.994537 Nd\n0.416388 0.000000 0.000000 Nd\n0.013429 0.777748 0.525401 Al\n0.002408 0.000000 0.000000 Al\n0.235682 0.222253 0.474599 Al\n0.333809 0.662478 0.541512 Si\n0.671332 0.337523 0.458488 Si\n0.738879 0.000000 0.500000 Si\n0.540443 0.839615 0.685207 N\n0.700828 0.160385 0.314794 N\n0.658222 0.335915 0.791930 O\n0.870476 0.764892 0.803736 O\n0.787728 0.878227 0.264688 O\n0.473317 0.316984 0.321702 O\n0.208451 0.066690 0.748582 O\n0.141761 0.933310 0.251418 O\n0.322307 0.664086 0.208070 O\n0.105584 0.235108 0.196264 O\n0.156334 0.683017 0.678298 O\n0.846397 0.547546 0.336319 O\n0.298850 0.452454 0.663682 O\n0.909501 0.121774 0.735313 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Nd",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-Nd-O-Si",
"density": 4.97144963192059,
"density_atomic": 0.08418677716434818,
"volume": 273.2020487623578,
"volume_molar": 7.15330953724914,
"formula_full": "Nd3 Al3 Si3 N2 O12",
"formula_reduced": "Nd3Al3Si3(NO6)2",
"formula_anonymous": "A2B3C3D3E12",
"energy_above_hull": 3.1105642260869564,
"spacegroup": 5
}
]
}