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{
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{
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},
{
"id": "mp-1219843",
"created_at": "2022-09-04T14:46:59.197173Z",
"structure_string": "Pu1 U3 W4 C6\n1.0\n0.000000 3.166420 0.000000\n0.230508 0.000000 5.568234\n11.218262 0.000000 2.156309\nPu U W C\n1 3 4 6\ndirect\n0.500000 0.734193 0.103458 Pu\n0.000000 0.230295 0.603890 U\n0.000000 0.770214 0.394255 U\n0.500000 0.268423 0.895059 U\n0.500000 0.286047 0.349763 W\n0.000000 0.781720 0.844868 W\n0.000000 0.223187 0.155676 W\n0.500000 0.714054 0.653161 W\n0.000000 0.492789 0.997149 C\n0.500000 0.997928 0.500736 C\n0.000000 0.503592 0.255492 C\n0.500000 0.005676 0.752680 C\n0.500000 0.000700 0.247126 C\n0.000000 0.491183 0.746687 C\n",
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{
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{
"id": "mp-1031388",
"created_at": "2022-09-04T14:46:59.308135Z",
"structure_string": "Hf1 Mg6 Sn1 O8\n1.0\n9.014671 -0.000000 0.000000\n-0.000000 4.501569 0.000000\n0.000000 0.000000 4.501569\nHf Mg Sn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268417 -0.000000 0.500000 Mg\n0.731583 0.000000 0.500000 Mg\n0.268417 0.500000 0.000000 Mg\n0.731583 0.500000 -0.000000 Mg\n-0.000000 0.000000 0.000000 Sn\n0.276580 0.000000 -0.000000 O\n0.723420 -0.000000 0.000000 O\n0.259338 0.500000 0.500000 O\n0.740662 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1235010",
"created_at": "2022-09-04T14:46:59.018007Z",
"structure_string": "Mg1 Co5 P8 O28\n1.0\n7.586666 0.109593 0.265742\n-0.403692 7.791999 -0.176069\n0.312415 -3.010655 9.861204\nMg Co P O\n1 5 8 28\ndirect\n0.018497 0.594098 0.451373 Mg\n0.300680 0.892983 0.621748 Co\n0.240562 0.847310 0.069707 Co\n0.501495 0.500820 0.004680 Co\n0.770776 0.157643 0.928685 Co\n0.712931 0.111391 0.393888 Co\n0.157076 0.204897 0.013899 P\n0.109420 0.186204 0.292739 P\n0.328441 0.578022 0.748890 P\n0.440086 0.747703 0.316337 P\n0.549129 0.251712 0.694293 P\n0.690916 0.436017 0.255773 P\n0.878019 0.799451 0.699481 P\n0.845849 0.793787 0.982971 P\n0.005428 0.782178 0.068773 O\n0.948318 0.086044 0.337571 O\n0.161273 0.489372 0.694791 O\n0.048724 0.225506 0.156205 O\n0.289834 0.355231 0.028642 O\n0.150318 0.367122 0.394071 O\n0.392873 0.737345 0.692996 O\n0.280496 0.772204 0.420889 O\n0.348230 0.647208 0.906843 O\n0.385134 0.125118 0.661422 O\n0.238995 0.015152 0.964152 O\n0.385908 0.717468 0.169089 O\n0.260617 0.052461 0.244122 O\n0.494640 0.444032 0.691812 O\n0.521299 0.562673 0.315574 O\n0.757578 0.961758 0.752477 O\n0.607135 0.280813 0.840751 O\n0.766650 0.984318 0.028168 O\n0.580060 0.897215 0.362573 O\n0.668848 0.361703 0.099451 O\n0.699250 0.191789 0.586064 O\n0.651540 0.285840 0.321502 O\n0.807802 0.632725 0.595308 O\n0.712547 0.648913 0.984522 O\n0.938442 0.757257 0.833089 O\n0.856642 0.546164 0.298400 O\n0.053280 0.842323 0.624184 O\n0.006762 0.219697 0.920849 O\n",
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{
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"structure_string": "La2 Ti2 N2 O4\n1.0\n3.880605 0.000000 0.000000\n0.000000 5.641298 0.000000\n0.000000 0.000000 5.690486\nLa Ti N O\n2 2 2 4\ndirect\n0.000000 0.250000 0.234279 La\n0.000000 0.750000 0.765721 La\n0.500000 0.250000 0.730820 Ti\n0.500000 0.750000 0.269180 Ti\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.750000 0.219448 O\n0.000000 0.250000 0.780552 O\n",
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{
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"structure_string": "Na9 Cr6 P6 O24 F9\n1.0\n6.430403 0.000000 0.000000\n-0.005388 6.433538 0.000000\n-3.116634 -3.142837 16.366003\nNa Cr P O F\n9 6 6 24 9\ndirect\n0.897654 0.564788 0.666116 Na\n0.849332 0.103715 0.666866 Na\n0.306653 0.836439 0.665741 Na\n0.954077 0.954239 0.329818 Na\n0.303154 0.441438 0.333258 Na\n0.440622 0.985524 0.333711 Na\n0.283608 0.319708 0.999162 Na\n0.797390 0.420483 0.001821 Na\n0.546637 0.836078 0.004786 Na\n0.404843 0.395668 0.787182 Cr\n0.744140 0.725106 0.452963 Cr\n0.959793 0.936900 0.881597 Cr\n0.075569 0.060964 0.122432 Cr\n0.283012 0.274397 0.544175 Cr\n0.615257 0.604807 0.211277 Cr\n0.432358 0.921678 0.837771 P\n0.757432 0.251552 0.498032 P\n0.926738 0.418537 0.834013 P\n0.092612 0.590383 0.167444 P\n0.255289 0.752751 0.493283 P\n0.593222 0.094065 0.169507 P\n0.279952 0.950202 0.900031 O\n0.398198 0.702906 0.779995 O\n0.393619 0.082017 0.779528 O\n0.654494 0.949556 0.891694 O\n0.600751 0.264125 0.558356 O\n0.710217 0.380147 0.774305 O\n0.744130 0.033053 0.439834 O\n0.713094 0.413682 0.441432 O\n0.964719 0.256350 0.892153 O\n0.948061 0.633805 0.892778 O\n0.975290 0.289495 0.556798 O\n0.085337 0.393467 0.774422 O\n0.931059 0.601769 0.225210 O\n0.042118 0.716207 0.432279 O\n0.084677 0.370390 0.110334 O\n0.045921 0.746941 0.108225 O\n0.285851 0.588986 0.550391 O\n0.269776 0.969044 0.552044 O\n0.310392 0.635627 0.225798 O\n0.425368 0.737250 0.439050 O\n0.380384 0.046151 0.107496 O\n0.634194 0.926018 0.225193 O\n0.592688 0.307757 0.227928 O\n0.761178 0.085139 0.114624 O\n0.329705 0.338340 0.665629 F\n0.471360 0.452729 0.907463 F\n0.665922 0.680643 0.332075 F\n0.820189 0.785669 0.571977 F\n0.926103 0.879330 0.762179 F\n0.003474 0.016476 0.002065 F\n0.148539 0.108388 0.242189 F\n0.240394 0.207985 0.424068 F\n0.561860 0.547336 0.091501 F\n",
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{
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"structure_string": "Sr2 Zn1 Ni2 P4 O16\n1.0\n5.443925 -0.023779 -1.082422\n-1.471849 6.291062 -2.378398\n-0.040589 -0.018891 9.239714\nSr Zn Ni P O\n2 1 2 4 16\ndirect\n0.254214 0.794878 0.059366 Sr\n0.742472 0.205316 0.946003 Sr\n0.994326 0.448459 0.633602 Zn\n0.657643 0.845323 0.554115 Ni\n0.352201 0.138348 0.444183 Ni\n0.396076 0.423934 0.237949 P\n0.594464 0.573146 0.761969 P\n0.849013 0.025486 0.303406 P\n0.157299 0.970429 0.701612 P\n0.813073 0.560036 0.888133 O\n0.634734 0.462927 0.183251 O\n0.638823 0.795150 0.755064 O\n0.952067 0.105149 0.691623 O\n0.333314 0.517706 0.794030 O\n0.004831 0.736553 0.597379 O\n0.008310 0.252443 0.423813 O\n0.271972 0.009630 0.877191 O\n0.357727 0.200638 0.247689 O\n0.738513 0.001750 0.131735 O\n0.173152 0.437306 0.113863 O\n0.399130 0.595000 0.399974 O\n0.608263 0.401249 0.598492 O\n0.626115 0.951228 0.367522 O\n0.057237 0.893641 0.305106 O\n0.374851 0.038417 0.630161 O\n",
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"elements": [
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],
"chemical_system": "Ni-O-P-Sr-Zn",
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"volume_molar": 7.601521944551305,
"formula_full": "Sr2 Zn1 Ni2 P4 O16",
"formula_reduced": "Sr2ZnNi2(PO4)4",
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"updated_at": "2021-11-28T01:37:45.068000Z",
"spacegroup": 1
},
{
"id": "mp-14049",
"created_at": "2022-09-04T14:46:57.235865Z",
"structure_string": "Ba12 Al8 Si12 O48\n1.0\n-6.336133 6.336133 6.336133\n6.336133 -6.336133 6.336133\n6.336133 6.336133 -6.336133\nBa Al Si O\n12 8 12 48\ndirect\n0.875000 0.625000 0.250000 Ba\n0.625000 0.250000 0.875000 Ba\n0.875000 0.750000 0.625000 Ba\n0.750000 0.625000 0.875000 Ba\n0.250000 0.875000 0.625000 Ba\n0.625000 0.875000 0.750000 Ba\n0.125000 0.375000 0.750000 Ba\n0.375000 0.750000 0.125000 Ba\n0.125000 0.250000 0.375000 Ba\n0.250000 0.375000 0.125000 Ba\n0.750000 0.125000 0.375000 Ba\n0.375000 0.125000 0.250000 Ba\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.875000 0.250000 0.125000 Si\n0.625000 0.750000 0.375000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.695386 0.081932 0.684470 O\n0.113455 0.010916 0.695386 O\n0.684470 0.489084 0.602539 O\n0.602539 0.684470 0.489084 O\n0.897461 0.386545 0.081932 O\n0.081932 0.897461 0.386545 O\n0.010916 0.695386 0.113455 O\n0.418068 0.113455 0.602539 O\n0.386545 0.804614 0.489084 O\n0.010916 0.815530 0.897461 O\n0.113455 0.602539 0.418068 O\n0.489084 0.386545 0.804614 O\n0.815530 0.897461 0.010916 O\n0.684470 0.695386 0.081932 O\n0.081932 0.684470 0.695386 O\n0.602539 0.418068 0.113455 O\n0.815530 0.418068 0.804614 O\n0.804614 0.489084 0.386545 O\n0.804614 0.815530 0.418068 O\n0.897461 0.010916 0.815530 O\n0.418068 0.804614 0.815530 O\n0.386545 0.081932 0.897461 O\n0.695386 0.113455 0.010916 O\n0.489084 0.602539 0.684470 O\n0.304614 0.918068 0.315530 O\n0.886545 0.989084 0.304614 O\n0.315530 0.510916 0.397461 O\n0.397461 0.315530 0.510916 O\n0.102539 0.613455 0.918068 O\n0.918068 0.102539 0.613455 O\n0.989084 0.304614 0.886545 O\n0.581932 0.886545 0.397461 O\n0.613455 0.195386 0.510916 O\n0.989084 0.184470 0.102539 O\n0.886545 0.397461 0.581932 O\n0.510916 0.613455 0.195386 O\n0.184470 0.102539 0.989084 O\n0.315530 0.304614 0.918068 O\n0.918068 0.315530 0.304614 O\n0.397461 0.581932 0.886545 O\n0.184470 0.581932 0.195386 O\n0.195386 0.510916 0.613455 O\n0.195386 0.184470 0.581932 O\n0.102539 0.989084 0.184470 O\n0.581932 0.195386 0.184470 O\n0.613455 0.918068 0.102539 O\n0.304614 0.886545 0.989084 O\n0.510916 0.397461 0.315530 O\n",
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"elements": [
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"O"
],
"chemical_system": "Al-Ba-O-Si",
"density": 4.84499482675507,
"density_atomic": 0.07862436323090888,
"volume": 1017.4963168229556,
"volume_molar": 7.659382553361743,
"formula_full": "Ba12 Al8 Si12 O48",
"formula_reduced": "Ba3Al2(SiO4)3",
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"energy": -608.05547702,
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"formation_energy": null,
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"energy_uncorrected": -575.07947702,
"band_gap": 3.2602,
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"is_magnetic": false,
"total_magnetization": 0.000522,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.337000Z",
"spacegroup": 230
}
]
}