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{
"id": "mp-1221964",
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"structure_string": "Mg1 Pd3\n1.0\n8.836869 -1.436220 0.000000\n8.836869 1.436220 0.000000\n8.603446 0.000000 2.476630\nMg Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.253356 0.253356 0.253356 Pd\n0.500000 0.500000 0.500000 Pd\n0.746644 0.746644 0.746644 Pd\n",
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{
"id": "mp-1235674",
"created_at": "2022-09-04T14:40:35.698033Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n2.796646 -0.002776 -4.609618\n0.047325 4.628639 0.029506\n7.908222 0.109366 4.824120\nLi Cu O F\n1 6 1 11\ndirect\n0.326230 0.767993 0.123451 Li\n0.983572 0.005745 0.976265 Cu\n0.519861 0.437230 0.956176 Cu\n0.344820 0.006967 0.361726 Cu\n0.818714 0.537192 0.347861 Cu\n0.158319 0.499343 0.659267 Cu\n0.664415 0.003460 0.662979 Cu\n0.560141 0.753085 0.275728 O\n0.291072 0.169210 0.059220 F\n0.072162 0.805502 0.263983 F\n0.791146 0.293120 0.070357 F\n0.109498 0.302133 0.419065 F\n0.613759 0.236928 0.436127 F\n0.370221 0.807977 0.589124 F\n0.874776 0.711112 0.581482 F\n0.446189 0.299159 0.744670 F\n0.201474 0.681318 0.930612 F\n0.947494 0.205562 0.747750 F\n0.693637 0.796409 0.903532 F\n",
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"volume": 231.14558138890692,
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"formula_full": "Li1 Cu6 O1 F11",
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},
{
"id": "mp-1213383",
"created_at": "2022-09-04T14:40:09.122331Z",
"structure_string": "Cs4 Yb8 Cl28\n1.0\n0.000000 -5.750922 0.000000\n-16.023265 0.000000 0.000000\n0.000000 0.000000 -14.173241\nCs Yb Cl\n4 8 28\ndirect\n0.750000 0.978079 0.199672 Cs\n0.250000 0.021921 0.800328 Cs\n0.250000 0.521921 0.699672 Cs\n0.750000 0.478079 0.300328 Cs\n0.750000 0.764191 0.553082 Yb\n0.250000 0.235809 0.446918 Yb\n0.250000 0.735809 0.053082 Yb\n0.750000 0.264191 0.946918 Yb\n0.750000 0.751094 0.831862 Yb\n0.250000 0.248906 0.168138 Yb\n0.250000 0.748906 0.331862 Yb\n0.750000 0.251094 0.668138 Yb\n0.002453 0.839241 0.696432 Cl\n0.997547 0.160759 0.303568 Cl\n0.997547 0.660759 0.196432 Cl\n0.502453 0.160759 0.303568 Cl\n0.002453 0.339241 0.803568 Cl\n0.497547 0.839241 0.696432 Cl\n0.497547 0.339241 0.803568 Cl\n0.502453 0.660759 0.196432 Cl\n0.999294 0.865300 0.431978 Cl\n0.000706 0.134700 0.568022 Cl\n0.000706 0.634700 0.931978 Cl\n0.499294 0.134700 0.568022 Cl\n0.999294 0.365300 0.068022 Cl\n0.500706 0.865300 0.431978 Cl\n0.500706 0.365300 0.068022 Cl\n0.499294 0.634700 0.931978 Cl\n0.998408 0.855068 0.952853 Cl\n0.001592 0.144932 0.047147 Cl\n0.001592 0.644932 0.452853 Cl\n0.498408 0.144932 0.047147 Cl\n0.998408 0.355068 0.547147 Cl\n0.501592 0.855068 0.952853 Cl\n0.501592 0.355068 0.547147 Cl\n0.498408 0.644932 0.452853 Cl\n0.750000 0.640013 0.687723 Cl\n0.250000 0.359987 0.312277 Cl\n0.250000 0.859987 0.187723 Cl\n0.750000 0.140013 0.812277 Cl\n",
"nsites": 40,
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"elements": [
"Cs",
"Yb",
"Cl"
],
"chemical_system": "Cl-Cs-Yb",
"density": 3.6981054113960683,
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"volume": 1306.0435672701522,
"volume_molar": 19.66294550198346,
"formula_full": "Cs4 Yb8 Cl28",
"formula_reduced": "CsYb2Cl7",
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"energy": -155.56368425,
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},
{
"id": "mp-780360",
"created_at": "2022-09-04T14:40:18.953363Z",
"structure_string": "Na32 Gd8 O28\n1.0\n11.699956 0.000000 0.000000\n0.000000 9.228651 0.000000\n0.000000 3.441065 10.368079\nNa Gd O\n32 8 28\ndirect\n0.523112 0.870993 0.933763 Na\n0.531871 0.913855 0.638654 Na\n0.265037 0.892937 0.534327 Na\n0.976888 0.870993 0.433763 Na\n0.049015 0.748368 0.701051 Na\n0.968129 0.913855 0.138654 Na\n0.742154 0.716295 0.571936 Na\n0.234963 0.892937 0.034327 Na\n0.532207 0.557602 0.844630 Na\n0.496393 0.658108 0.521542 Na\n0.450985 0.748368 0.201051 Na\n0.771690 0.501479 0.872582 Na\n0.757846 0.716295 0.071936 Na\n0.271690 0.498521 0.627418 Na\n0.967793 0.557602 0.344630 Na\n0.996393 0.341892 0.978458 Na\n0.003607 0.658108 0.021542 Na\n0.032207 0.442398 0.655370 Na\n0.728310 0.501479 0.372582 Na\n0.242154 0.283705 0.928064 Na\n0.228310 0.498521 0.127418 Na\n0.549015 0.251632 0.798949 Na\n0.503607 0.341892 0.478458 Na\n0.467793 0.442398 0.155370 Na\n0.765037 0.107063 0.965673 Na\n0.257846 0.283705 0.428064 Na\n0.031871 0.086145 0.861346 Na\n0.950985 0.251632 0.298949 Na\n0.023112 0.129007 0.566237 Na\n0.734963 0.107063 0.465673 Na\n0.468129 0.086145 0.361346 Na\n0.476888 0.129007 0.066237 Na\n0.792978 0.903677 0.777269 Gd\n0.707022 0.903677 0.277269 Gd\n0.279714 0.682779 0.852719 Gd\n0.220286 0.682779 0.352719 Gd\n0.779714 0.317221 0.647281 Gd\n0.720286 0.317221 0.147281 Gd\n0.292978 0.096323 0.722731 Gd\n0.207022 0.096323 0.222731 Gd\n0.889038 0.899157 0.949686 O\n0.179424 0.894625 0.781308 O\n0.889583 0.891350 0.612072 O\n0.610962 0.899157 0.449686 O\n0.668250 0.728452 0.826570 O\n0.320576 0.894625 0.281308 O\n0.610417 0.891350 0.112072 O\n0.385317 0.667936 0.694384 O\n0.831750 0.728452 0.326570 O\n0.143515 0.518616 0.910602 O\n0.116746 0.675514 0.521952 O\n0.114683 0.667936 0.194384 O\n0.356485 0.518616 0.410602 O\n0.616746 0.324486 0.978048 O\n0.383254 0.675514 0.021952 O\n0.643515 0.481384 0.589398 O\n0.885317 0.332064 0.805616 O\n0.883254 0.324486 0.478048 O\n0.856485 0.481384 0.089398 O\n0.168250 0.271548 0.673430 O\n0.614683 0.332064 0.305616 O\n0.389583 0.108650 0.887928 O\n0.679424 0.105375 0.718692 O\n0.331750 0.271548 0.173430 O\n0.389038 0.100843 0.550314 O\n0.110417 0.108650 0.387928 O\n0.820576 0.105375 0.218692 O\n0.110962 0.100843 0.050314 O\n",
"nsites": 68,
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"elements": [
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"Gd",
"O"
],
"chemical_system": "Gd-Na-O",
"density": 3.6217026694332155,
"density_atomic": 0.06074187083666501,
"volume": 1119.4913667188835,
"volume_molar": 9.914315573508672,
"formula_full": "Na32 Gd8 O28",
"formula_reduced": "Na8Gd2O7",
"formula_anonymous": "A2B7C8",
"energy": -438.35244296,
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"spacegroup": 14
},
{
"id": "mp-1225360",
"created_at": "2022-09-04T14:40:18.555278Z",
"structure_string": "Fe4 Co1 Bi5 O15\n1.0\n3.794932 0.000000 0.000000\n0.200856 6.338933 0.000000\n0.300695 0.522131 14.708225\nFe Co Bi O\n4 1 5 15\ndirect\n0.512220 0.752364 0.410564 Fe\n0.514462 0.348761 0.610150 Fe\n0.513852 0.944228 0.810482 Fe\n0.513907 0.545641 0.012457 Fe\n0.515467 0.138453 0.209372 Co\n0.975392 0.981171 0.003971 Bi\n0.972466 0.567952 0.209646 Bi\n0.964635 0.181499 0.404412 Bi\n0.968081 0.781695 0.605131 Bi\n0.964206 0.377712 0.805750 Bi\n0.010020 0.228260 0.240970 O\n0.008259 0.834564 0.438923 O\n0.010510 0.435180 0.639609 O\n0.009457 0.029127 0.840697 O\n0.009144 0.636573 0.039016 O\n0.510718 0.034139 0.339721 O\n0.513751 0.632701 0.539669 O\n0.516533 0.225375 0.739689 O\n0.510988 0.832556 0.941383 O\n0.516170 0.425743 0.140529 O\n0.537843 0.938822 0.129285 O\n0.541412 0.534286 0.328360 O\n0.543281 0.135002 0.528330 O\n0.540348 0.731642 0.728297 O\n0.541377 0.334252 0.927990 O\n",
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],
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{
"id": "mp-1365585",
"created_at": "2022-09-04T14:40:15.108442Z",
"structure_string": "Mg8 Mn16 O32\n1.0\n3.028450 5.222718 0.000000\n-3.028450 5.222718 0.000000\n0.000000 3.477808 19.757573\nMg Mn O\n8 16 32\ndirect\n0.851956 0.851956 0.970545 Mg\n0.375538 0.375538 0.874939 Mg\n0.602853 0.602853 0.718654 Mg\n0.125340 0.125340 0.624613 Mg\n0.874861 0.874861 0.375146 Mg\n0.999274 0.999274 0.499810 Mg\n0.625227 0.625227 0.125380 Mg\n0.750404 0.750404 0.250623 Mg\n0.375746 0.873457 0.874975 Mn\n0.248854 0.248854 0.749375 Mn\n0.873457 0.375746 0.874975 Mn\n0.351851 0.351851 0.465627 Mn\n0.127370 0.626365 0.624499 Mn\n0.899477 0.899477 0.780205 Mn\n0.101154 0.101154 0.218466 Mn\n0.626365 0.127370 0.624499 Mn\n0.874841 0.375005 0.375221 Mn\n0.648351 0.648351 0.532370 Mn\n0.375005 0.874841 0.375221 Mn\n0.121569 0.623808 0.125625 Mn\n0.623808 0.121569 0.125625 Mn\n0.397982 0.397982 0.284073 Mn\n0.501876 0.501876 0.999210 Mn\n0.149791 0.149791 0.031098 Mn\n0.678685 0.226858 0.936221 O\n0.567270 0.567270 0.821848 O\n0.226858 0.678685 0.936221 O\n0.681834 0.681834 0.938540 O\n0.070108 0.070108 0.811769 O\n0.431419 0.978795 0.685818 O\n0.518664 0.072729 0.813693 O\n0.316620 0.316620 0.571618 O\n0.978795 0.431419 0.685818 O\n0.182687 0.182687 0.926311 O\n0.429464 0.429464 0.683975 O\n0.072729 0.518664 0.813693 O\n0.185654 0.724889 0.431997 O\n0.819625 0.819625 0.569714 O\n0.276840 0.813929 0.568913 O\n0.067362 0.067362 0.322081 O\n0.724889 0.185654 0.431997 O\n0.933298 0.933298 0.677553 O\n0.176647 0.176647 0.430901 O\n0.813929 0.276840 0.568913 O\n0.572884 0.572884 0.319537 O\n0.935390 0.472085 0.181241 O\n0.025152 0.563702 0.318462 O\n0.816911 0.816911 0.071873 O\n0.472085 0.935390 0.181241 O\n0.682462 0.682462 0.428552 O\n0.930315 0.930315 0.181648 O\n0.563702 0.025152 0.318462 O\n0.324544 0.324544 0.064707 O\n0.766827 0.320978 0.064012 O\n0.432364 0.432364 0.177886 O\n0.320978 0.766827 0.064012 O\n",
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"formula_full": "Mg8 Mn16 O32",
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},
{
"id": "mp-542280",
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"structure_string": "Na8 Ca2 P12 O36\n1.0\n4.056530 6.640199 0.000000\n-4.056530 6.640199 0.000000\n0.000000 1.093006 14.427456\nNa Ca P O\n8 2 12 36\ndirect\n0.214943 0.460705 0.454584 Na\n0.539295 0.785057 0.045416 Na\n0.785057 0.539295 0.545416 Na\n0.460705 0.214943 0.954584 Na\n0.708831 0.959110 0.416573 Na\n0.040890 0.291169 0.083427 Na\n0.291169 0.040890 0.583427 Na\n0.959110 0.708831 0.916573 Na\n0.377562 0.622438 0.750000 Ca\n0.622438 0.377562 0.250000 Ca\n0.958327 0.855545 0.615118 P\n0.144455 0.041673 0.884882 P\n0.041673 0.144455 0.384882 P\n0.855545 0.958327 0.115118 P\n0.634074 0.910937 0.747520 P\n0.089063 0.365926 0.752480 P\n0.365926 0.089063 0.252480 P\n0.910937 0.634074 0.247520 P\n0.605081 0.220973 0.611231 P\n0.779027 0.394919 0.888769 P\n0.394919 0.779027 0.388769 P\n0.220973 0.605081 0.111231 P\n0.160998 0.813304 0.634657 O\n0.186696 0.839002 0.865343 O\n0.839002 0.186696 0.365343 O\n0.813304 0.160998 0.134657 O\n0.921325 0.758607 0.537989 O\n0.241393 0.078675 0.962011 O\n0.078675 0.241393 0.462011 O\n0.758607 0.921325 0.037989 O\n0.837928 0.089600 0.599849 O\n0.910400 0.162072 0.900151 O\n0.162072 0.910400 0.400151 O\n0.089600 0.837928 0.099849 O\n0.860355 0.820269 0.712398 O\n0.179731 0.139645 0.787602 O\n0.139645 0.179731 0.287602 O\n0.820269 0.860355 0.212398 O\n0.534442 0.818361 0.698054 O\n0.181639 0.465558 0.801946 O\n0.465558 0.181639 0.301946 O\n0.818361 0.534442 0.198054 O\n0.630021 0.907033 0.850746 O\n0.092967 0.369979 0.649254 O\n0.369979 0.092967 0.149254 O\n0.907033 0.630021 0.350746 O\n0.555984 0.134700 0.709332 O\n0.865300 0.444016 0.790668 O\n0.444016 0.865300 0.290668 O\n0.134700 0.555984 0.209332 O\n0.572335 0.422179 0.628399 O\n0.577821 0.427665 0.871601 O\n0.427665 0.577821 0.371601 O\n0.422179 0.572335 0.128399 O\n0.504896 0.187509 0.534360 O\n0.812491 0.495104 0.965640 O\n0.495104 0.812491 0.465640 O\n0.187509 0.504896 0.034360 O\n",
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],
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"formula_full": "Na8 Ca2 P12 O36",
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},
{
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