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{
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{
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"structure_string": "Ba10 B6 C2 N2 O18\n1.0\n5.292260 -7.502578 0.000000\n5.292260 7.502578 0.000000\n0.000000 0.000000 8.095242\nBa B C N O\n10 6 2 2 18\ndirect\n0.741044 0.741044 0.500000 Ba\n0.258956 0.258956 0.000000 Ba\n0.138430 0.861570 0.750000 Ba\n0.234692 0.493396 0.564926 Ba\n0.854908 0.145092 0.750000 Ba\n0.861570 0.138430 0.250000 Ba\n0.145092 0.854908 0.250000 Ba\n0.506604 0.765308 0.935074 Ba\n0.765308 0.506604 0.064926 Ba\n0.493396 0.234692 0.435074 Ba\n0.095347 0.514975 0.968379 B\n0.127363 0.127363 0.500000 B\n0.872637 0.872637 0.000000 B\n0.514975 0.095347 0.031621 B\n0.485025 0.904653 0.531621 B\n0.904653 0.485025 0.468379 B\n0.384232 0.615768 0.250000 C\n0.615768 0.384232 0.750000 C\n0.463046 0.536954 0.250000 N\n0.536954 0.463046 0.750000 N\n0.992053 0.367872 0.010736 O\n0.367872 0.992053 0.989264 O\n0.062077 0.647983 0.007865 O\n0.769940 0.472837 0.382151 O\n0.994673 0.994673 0.500000 O\n0.352017 0.937923 0.492135 O\n0.230060 0.527163 0.882151 O\n0.472837 0.769940 0.617849 O\n0.807718 0.809361 0.150780 O\n0.192282 0.190639 0.650780 O\n0.005327 0.005327 0.000000 O\n0.647983 0.062077 0.992135 O\n0.007947 0.632128 0.510736 O\n0.632128 0.007947 0.489264 O\n0.809361 0.807718 0.849220 O\n0.937923 0.352017 0.507865 O\n0.190639 0.192282 0.349220 O\n0.527163 0.230060 0.117849 O\n",
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{
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{
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"structure_string": "Nd2 H24 N6 O30\n1.0\n6.872945 0.000000 0.000000\n-3.396756 8.642247 0.000000\n-0.237306 -4.401570 11.012042\nNd H N O\n2 24 6 30\ndirect\n0.875175 0.178657 0.224958 Nd\n0.124825 0.821343 0.775042 Nd\n0.284930 0.383813 0.973656 H\n0.715070 0.616187 0.026344 H\n0.215521 0.516904 0.009341 H\n0.784479 0.483096 0.990659 H\n0.819287 0.899338 0.449372 H\n0.180713 0.100662 0.550628 H\n0.730938 0.011545 0.507540 H\n0.269062 0.988455 0.492460 H\n0.141391 0.989861 0.121896 H\n0.858609 0.010139 0.878104 H\n0.251201 0.066329 0.206950 H\n0.748799 0.933671 0.793050 H\n0.313840 0.433438 0.225491 H\n0.686160 0.566562 0.774509 H\n0.175423 0.307686 0.364137 H\n0.824577 0.692314 0.635863 H\n0.602783 0.668480 0.197322 H\n0.397217 0.331519 0.802678 H\n0.468835 0.702942 0.117215 H\n0.531165 0.297058 0.882785 H\n0.011968 0.274977 0.559267 H\n0.988032 0.725023 0.440733 H\n0.275874 0.371178 0.517905 H\n0.724126 0.628822 0.482095 H\n0.424266 0.854940 0.323133 N\n0.575734 0.145060 0.676867 N\n0.742222 0.174773 0.997803 N\n0.257778 0.825227 0.002197 N\n0.734198 0.414096 0.315719 N\n0.265802 0.585904 0.684281 N\n0.186378 0.400995 0.040901 O\n0.813622 0.599005 0.959099 O\n0.808450 0.005925 0.430022 O\n0.191550 0.994075 0.569978 O\n0.130129 0.052032 0.176492 O\n0.869871 0.947968 0.823508 O\n0.188893 0.320981 0.278919 O\n0.811107 0.679019 0.721081 O\n0.536769 0.629676 0.141294 O\n0.463231 0.370324 0.858706 O\n0.156855 0.280165 0.510682 O\n0.843145 0.719835 0.489318 O\n0.421834 0.991954 0.328772 O\n0.578166 0.008046 0.671228 O\n0.616214 0.863405 0.269839 O\n0.383786 0.136595 0.730161 O\n0.247547 0.722207 0.367209 O\n0.752453 0.277793 0.632791 O\n0.689709 0.247488 0.070261 O\n0.310291 0.752512 0.929739 O\n0.854685 0.097457 0.019051 O\n0.145315 0.902543 0.980949 O\n0.682936 0.179338 0.909317 O\n0.317064 0.820662 0.090683 O\n0.849077 0.452170 0.203275 O\n0.150923 0.547830 0.796725 O\n0.686033 0.271540 0.388077 O\n0.313967 0.728460 0.611923 O\n0.670981 0.510505 0.351930 O\n0.329019 0.489495 0.648070 O\n",
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{
"id": "mp-1228072",
"created_at": "2022-09-04T14:46:42.010999Z",
"structure_string": "Ba4 Ca1 Zr5 O15\n1.0\n9.466194 0.000000 0.000000\n0.000000 9.466194 0.000000\n0.000000 0.000000 4.234504\nBa Ca Zr O\n4 1 5 15\ndirect\n0.699897 0.899806 0.500000 Ba\n0.899806 0.300103 0.500000 Ba\n0.100194 0.699897 0.500000 Ba\n0.300103 0.100194 0.500000 Ba\n0.500000 0.500000 0.500000 Ca\n0.201305 0.400449 0.000000 Zr\n0.400449 0.798695 0.000000 Zr\n0.599551 0.201305 0.000000 Zr\n0.798695 0.599551 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.301759 0.599120 0.000000 O\n0.500000 0.000000 0.000000 O\n0.698241 0.400880 0.000000 O\n0.899839 0.799825 0.000000 O\n0.100161 0.200175 0.000000 O\n0.000000 0.500000 0.000000 O\n0.200175 0.899839 0.000000 O\n0.400880 0.301759 0.000000 O\n0.599120 0.698241 0.000000 O\n0.799825 0.100161 0.000000 O\n0.201471 0.400480 0.500000 O\n0.400480 0.798529 0.500000 O\n0.599520 0.201471 0.500000 O\n0.798529 0.599520 0.500000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Sr4 Pr2 Ga2 O10\n1.0\n-6.857386 0.011221 0.000000\n-0.011221 6.857386 0.000000\n-3.434303 3.434303 -5.701201\nSr Pr Ga O\n4 2 2 10\ndirect\n0.250000 0.250000 0.500000 Sr\n0.750000 0.750000 0.500000 Sr\n0.825549 0.674451 0.000000 Sr\n0.174451 0.325549 0.000000 Sr\n0.678890 0.178890 0.000000 Pr\n0.321110 0.821110 0.000000 Pr\n0.752297 0.252297 0.495406 Ga\n0.247703 0.747703 0.504594 Ga\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.217158 0.998564 0.284278 O\n0.498564 0.717158 0.284278 O\n0.003920 0.503920 0.289723 O\n0.706356 0.206356 0.289723 O\n0.782842 0.001436 0.715722 O\n0.501436 0.282842 0.715722 O\n0.996080 0.496080 0.710277 O\n0.293644 0.793644 0.710277 O\n",
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{
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"structure_string": "Rb4 Ta4 O12\n1.0\n9.111957 0.000000 0.000000\n-3.516231 7.826237 0.000000\n-0.337604 -0.604846 5.127200\nRb Ta O\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Rb\n0.796117 0.085651 0.402102 Rb\n0.500000 0.500000 0.500000 Rb\n0.203883 0.914349 0.597898 Rb\n0.989456 0.471598 0.184070 Ta\n0.211716 0.999124 0.143423 Ta\n0.788284 0.000876 0.856577 Ta\n0.010544 0.528402 0.815930 Ta\n0.926743 0.737434 0.009368 O\n0.785803 0.219501 0.041797 O\n0.893637 0.593569 0.315277 O\n0.434735 0.145142 0.228049 O\n0.216378 0.712069 0.270543 O\n0.122219 0.199341 0.291610 O\n0.877781 0.800659 0.708390 O\n0.783622 0.287931 0.729458 O\n0.565265 0.854858 0.771951 O\n0.106363 0.406431 0.684723 O\n0.214197 0.780499 0.958203 O\n0.073257 0.262566 0.990632 O\n",
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{
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{
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"structure_string": "Ba1 Na1 Bi1 W1 O6\n1.0\n0.000000 -4.282608 -4.282608\n4.282608 -0.000000 -4.282608\n4.282608 -4.282608 0.000000\nBa Na Bi W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n-0.000000 -0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 W\n0.727998 0.272002 0.272002 O\n0.272002 0.727998 0.727998 O\n0.727998 0.272002 0.727998 O\n0.272002 0.727998 0.272002 O\n0.727998 0.727998 0.272002 O\n0.272002 0.272002 0.727998 O\n",
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{
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},
{
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"created_at": "2022-09-04T14:46:57.891096Z",
"structure_string": "Ca2 Mn16 O32\n1.0\n5.967125 0.000000 0.000000\n0.000000 9.798696 0.000000\n0.000000 9.741473 10.023332\nCa Mn O\n2 16 32\ndirect\n0.123852 0.083396 0.425021 Ca\n0.876148 0.083396 0.925021 Ca\n0.622966 0.476758 0.350447 Mn\n0.120908 0.493555 0.342983 Mn\n0.630611 0.822459 0.830514 Mn\n0.126843 0.822431 0.831378 Mn\n0.124176 0.187986 0.155372 Mn\n0.625484 0.187735 0.165254 Mn\n0.124774 0.523413 0.644843 Mn\n0.626554 0.528236 0.642738 Mn\n0.879092 0.493555 0.842983 Mn\n0.377034 0.476758 0.850447 Mn\n0.873157 0.822431 0.331378 Mn\n0.369389 0.822459 0.330514 Mn\n0.875824 0.187986 0.655372 Mn\n0.374516 0.187735 0.665254 Mn\n0.875226 0.523413 0.144843 Mn\n0.373446 0.528236 0.142738 Mn\n0.874618 0.383951 0.658495 O\n0.376233 0.391788 0.655227 O\n0.882977 0.292040 0.032738 O\n0.374014 0.287300 0.039478 O\n0.877438 0.720929 0.953396 O\n0.378321 0.722184 0.951886 O\n0.874242 0.625922 0.333950 O\n0.368289 0.622435 0.337073 O\n0.125382 0.383951 0.158495 O\n0.623767 0.391788 0.155227 O\n0.117023 0.292040 0.532738 O\n0.625986 0.287300 0.539478 O\n0.621679 0.722184 0.451886 O\n0.122562 0.720929 0.453396 O\n0.631711 0.622435 0.837073 O\n0.125758 0.625922 0.833950 O\n0.644718 0.356943 0.836679 O\n0.108366 0.353928 0.837787 O\n0.119194 0.950887 0.199851 O\n0.624782 0.954161 0.203455 O\n0.120959 0.655035 0.146013 O\n0.626870 0.644447 0.154847 O\n0.651584 0.054831 0.797786 O\n0.112028 0.061156 0.792899 O\n0.891634 0.353928 0.337787 O\n0.355282 0.356943 0.336679 O\n0.880806 0.950887 0.699851 O\n0.375218 0.954161 0.703455 O\n0.879041 0.655035 0.646013 O\n0.373130 0.644447 0.654847 O\n0.887972 0.061156 0.292899 O\n0.348416 0.054831 0.297786 O\n",
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"elements": [
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],
"chemical_system": "Ca-Mn-O",
"density": 4.168302182397825,
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"volume": 586.0646617535515,
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"formula_full": "Ca2 Mn16 O32",
"formula_reduced": "CaMn8O16",
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"spacegroup": 7
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{
"id": "mp-867914",
"created_at": "2022-09-04T14:46:54.343575Z",
"structure_string": "La1 Mg1 Ag2\n1.0\n0.000000 3.636952 3.636952\n3.636952 0.000000 3.636952\n3.636952 3.636952 0.000000\nLa Mg Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"nelements": 3,
"elements": [
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"Mg",
"Ag"
],
"chemical_system": "Ag-La-Mg",
"density": 6.5401049574814225,
"density_atomic": 0.04157356692534519,
"volume": 96.21498215880565,
"volume_molar": 14.485504144530408,
"formula_full": "La1 Mg1 Ag2",
"formula_reduced": "LaMgAg2",
"formula_anonymous": "ABC2",
"energy": -13.37133715,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:47.069000Z",
"spacegroup": 225
}
]
}