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{
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{
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"formula_full": "U4 V8 O32",
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{
"id": "mp-685434",
"created_at": "2022-09-04T14:41:02.527059Z",
"structure_string": "Mg16 Fe16 O40\n1.0\n5.381498 -0.067116 3.019310\n1.737072 4.884067 3.006802\n0.076073 -0.002073 30.032359\nMg Fe O\n16 16 40\ndirect\n0.986159 0.986938 0.004050 Mg\n0.121926 0.625725 0.125587 Mg\n0.624192 0.122788 0.125890 Mg\n0.123907 0.624347 0.325057 Mg\n0.627506 0.122816 0.324617 Mg\n0.139040 0.620315 0.523445 Mg\n0.652903 0.124840 0.518003 Mg\n0.626625 0.627311 0.422427 Mg\n0.633952 0.120905 0.624326 Mg\n0.124477 0.625985 0.724744 Mg\n0.625733 0.124444 0.725199 Mg\n0.631658 0.623237 0.623435 Mg\n0.107131 0.632340 0.926402 Mg\n0.617500 0.127702 0.826343 Mg\n0.597241 0.125817 0.931825 Mg\n0.616523 0.627675 0.827147 Mg\n0.242231 0.255723 0.052397 Fe\n0.253187 0.260252 0.248734 Fe\n0.629203 0.627443 0.025376 Fe\n0.626842 0.628383 0.125884 Fe\n0.998166 0.989444 0.201747 Fe\n0.260824 0.260337 0.447757 Fe\n0.100241 0.976493 0.585372 Fe\n0.625788 0.625632 0.225351 Fe\n0.627962 0.624675 0.324670 Fe\n0.011446 0.996706 0.395306 Fe\n0.168507 0.289913 0.655239 Fe\n0.659639 0.634428 0.515869 Fe\n0.152034 0.278411 0.861967 Fe\n0.626270 0.625064 0.725018 Fe\n0.082016 0.961955 0.793663 Fe\n0.592831 0.616812 0.934131 Fe\n0.386265 0.386835 0.074367 O\n0.385369 0.387727 0.170771 O\n0.387163 0.858685 0.075092 O\n0.854116 0.387115 0.075336 O\n0.386587 0.385996 0.274825 O\n0.391068 0.863743 0.175259 O\n0.862444 0.389805 0.175356 O\n0.385954 0.382415 0.371158 O\n0.854852 0.855699 0.083372 O\n0.389092 0.856633 0.275415 O\n0.856733 0.387811 0.275186 O\n0.865269 0.865478 0.175502 O\n0.382706 0.370214 0.478812 O\n0.394257 0.863910 0.372823 O\n0.378344 0.367000 0.579301 O\n0.864932 0.389019 0.373199 O\n0.865593 0.862374 0.279363 O\n0.384660 0.854170 0.480244 O\n0.865583 0.378941 0.476848 O\n0.868789 0.867003 0.373990 O\n0.376104 0.368589 0.675324 O\n0.457757 0.845327 0.569039 O\n0.878818 0.357026 0.577276 O\n0.374488 0.380575 0.776433 O\n0.889405 0.855397 0.477401 O\n0.377137 0.881649 0.676231 O\n0.806467 0.398666 0.679700 O\n0.877595 0.870901 0.577378 O\n0.370619 0.378915 0.872743 O\n0.444298 0.850370 0.770382 O\n0.872909 0.368654 0.773774 O\n0.358302 0.395543 0.972446 O\n0.369649 0.895923 0.872670 O\n0.875933 0.869688 0.673389 O\n0.794481 0.403038 0.881272 O\n0.874008 0.880657 0.774764 O\n0.393114 0.864562 0.973776 O\n0.854785 0.405685 0.970938 O\n0.876416 0.884379 0.869312 O\n0.854276 0.869028 0.972556 O\n",
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"chemical_system": "Fe-Mg-O",
"density": 4.031827699208029,
"density_atomic": 0.09093834105202969,
"volume": 791.745254719412,
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"formula_full": "Mg16 Fe16 O40",
"formula_reduced": "Mg2Fe2O5",
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"energy": -516.8905778,
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{
"id": "mp-1191291",
"created_at": "2022-09-04T14:41:05.830153Z",
"structure_string": "Hg4 S2 Br8 N4 O6\n1.0\n7.289171 0.000000 0.000000\n0.000000 10.390601 0.000000\n0.000000 1.302102 11.235537\nHg S Br N O\n4 2 8 4 6\ndirect\n0.250000 0.577778 0.492103 Hg\n0.750000 0.422222 0.507897 Hg\n0.250000 0.159071 0.520604 Hg\n0.750000 0.840929 0.479396 Hg\n0.250000 0.707349 0.080903 S\n0.750000 0.292651 0.919097 S\n0.250000 0.410615 0.664458 Br\n0.750000 0.589385 0.335542 Br\n0.250000 0.322036 0.341930 Br\n0.750000 0.677964 0.658070 Br\n0.250000 0.778718 0.355440 Br\n0.750000 0.221282 0.644560 Br\n0.250000 0.980814 0.681281 Br\n0.750000 0.019186 0.318719 Br\n0.250000 0.634001 0.831922 N\n0.750000 0.365999 0.168078 N\n0.250000 0.149965 0.056535 N\n0.750000 0.850035 0.943465 N\n0.079266 0.637776 0.096796 O\n0.579266 0.362224 0.903204 O\n0.920734 0.362224 0.903204 O\n0.420734 0.637776 0.096796 O\n0.250000 0.844971 0.046100 O\n0.750000 0.155029 0.953900 O\n",
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},
{
"id": "mp-770566",
"created_at": "2022-09-04T14:41:21.440834Z",
"structure_string": "Be4 Fe8 O16\n1.0\n4.649808 0.000000 0.000000\n0.000000 5.872374 0.000000\n0.000000 0.000000 10.059760\nBe Fe O\n4 8 16\ndirect\n0.572385 0.750000 0.092307 Be\n0.927615 0.750000 0.592307 Be\n0.072385 0.250000 0.407693 Be\n0.427615 0.250000 0.907693 Be\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.509749 0.250000 0.227009 Fe\n0.990251 0.250000 0.727009 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.009749 0.750000 0.272991 Fe\n0.490251 0.750000 0.772991 Fe\n0.731684 0.750000 0.939910 O\n0.734893 0.525879 0.162656 O\n0.734893 0.974121 0.162656 O\n0.728267 0.250000 0.408340 O\n0.771733 0.250000 0.908340 O\n0.765107 0.525879 0.662656 O\n0.765107 0.974121 0.662656 O\n0.768316 0.750000 0.439910 O\n0.231684 0.250000 0.560090 O\n0.234893 0.025879 0.337344 O\n0.234893 0.474121 0.337344 O\n0.228267 0.750000 0.091660 O\n0.271733 0.750000 0.591660 O\n0.265107 0.025879 0.837344 O\n0.265107 0.474121 0.837344 O\n0.268316 0.250000 0.060090 O\n",
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{
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"structure_string": "Si16 O32\n1.0\n8.452575 -10.193901 0.000000\n8.452575 10.193901 0.000000\n0.000000 0.000000 5.202958\nSi O\n16 32\ndirect\n0.260145 0.107822 0.466781 Si\n0.739855 0.892178 0.466781 Si\n0.500666 0.877568 0.468660 Si\n0.628821 0.186508 0.971513 Si\n0.186508 0.628821 0.028487 Si\n0.213138 0.971043 0.965576 Si\n0.971043 0.213138 0.034424 Si\n0.028957 0.786862 0.034424 Si\n0.371179 0.813492 0.971513 Si\n0.813492 0.371179 0.028487 Si\n0.499334 0.122432 0.468660 Si\n0.877568 0.500666 0.531340 Si\n0.122432 0.499334 0.531340 Si\n0.892178 0.739855 0.533219 Si\n0.107822 0.260145 0.533219 Si\n0.786862 0.028957 0.965576 Si\n0.790919 0.790919 0.500000 O\n0.939194 0.768452 0.818323 O\n0.299067 0.700933 0.000000 O\n0.457836 0.829433 0.194747 O\n0.768452 0.939194 0.181677 O\n0.021077 0.216375 0.319480 O\n0.383313 0.143135 0.503703 O\n0.899489 0.100511 0.000000 O\n0.097088 0.697395 0.003904 O\n0.216375 0.021077 0.680520 O\n0.231548 0.060806 0.181677 O\n0.700933 0.299067 0.000000 O\n0.427920 0.819752 0.694801 O\n0.209081 0.209081 0.500000 O\n0.060806 0.231548 0.818323 O\n0.542164 0.170567 0.194747 O\n0.616687 0.856865 0.503703 O\n0.978923 0.783625 0.319480 O\n0.180248 0.572080 0.305199 O\n0.302605 0.902912 0.996096 O\n0.783625 0.978923 0.680520 O\n0.902912 0.302605 0.003904 O\n0.697395 0.097088 0.996096 O\n0.500000 0.000000 0.477620 O\n0.143135 0.383313 0.496297 O\n0.829433 0.457836 0.805253 O\n0.819752 0.427920 0.305199 O\n0.100511 0.899489 0.000000 O\n0.856865 0.616687 0.496297 O\n0.572080 0.180248 0.694801 O\n0.170567 0.542164 0.805253 O\n0.000000 0.500000 0.522380 O\n",
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{
"id": "mp-14778",
"created_at": "2022-09-04T14:41:02.444783Z",
"structure_string": "Ca12 Zn12 Te8 O48\n1.0\n-6.376454 6.376454 6.376454\n6.376454 -6.376454 6.376454\n6.376454 6.376454 -6.376454\nCa Zn Te O\n12 12 8 48\ndirect\n0.625000 0.250000 0.875000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.125000 0.250000 Ca\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.750000 0.625000 0.875000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.750000 0.875000 Zn\n0.625000 0.750000 0.375000 Zn\n0.375000 0.625000 0.750000 Zn\n0.125000 0.875000 0.250000 Zn\n0.375000 0.250000 0.625000 Zn\n0.250000 0.125000 0.875000 Zn\n0.750000 0.375000 0.625000 Zn\n0.250000 0.625000 0.375000 Zn\n0.875000 0.125000 0.750000 Zn\n0.750000 0.875000 0.125000 Zn\n0.875000 0.250000 0.125000 Zn\n0.625000 0.375000 0.250000 Zn\n0.500000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.424692 0.830895 0.807210 O\n0.882518 0.406203 0.075308 O\n0.093797 0.976315 0.669105 O\n0.523685 0.617482 0.692790 O\n0.669105 0.075308 0.692790 O\n0.617482 0.692790 0.523685 O\n0.617482 0.424692 0.093797 O\n0.692790 0.523685 0.617482 O\n0.830895 0.523685 0.406203 O\n0.976315 0.807210 0.882518 O\n0.807210 0.882518 0.976315 O\n0.692790 0.669105 0.075308 O\n0.424692 0.093797 0.617482 O\n0.406203 0.830895 0.523685 O\n0.075308 0.692790 0.669105 O\n0.093797 0.617482 0.424692 O\n0.523685 0.406203 0.830895 O\n0.075308 0.882518 0.406203 O\n0.976315 0.669105 0.093797 O\n0.169105 0.476315 0.593797 O\n0.669105 0.093797 0.976315 O\n0.807210 0.424692 0.830895 O\n0.406203 0.075308 0.882518 O\n0.882518 0.976315 0.807210 O\n0.575308 0.169105 0.192790 O\n0.117482 0.593797 0.924692 O\n0.906203 0.023685 0.330895 O\n0.476315 0.382518 0.307210 O\n0.330895 0.924692 0.307210 O\n0.382518 0.307210 0.476315 O\n0.382518 0.575308 0.906203 O\n0.307210 0.476315 0.382518 O\n0.117482 0.023685 0.192790 O\n0.593797 0.924692 0.117482 O\n0.192790 0.575308 0.169105 O\n0.169105 0.192790 0.575308 O\n0.330895 0.906203 0.023685 O\n0.023685 0.330895 0.906203 O\n0.924692 0.117482 0.593797 O\n0.476315 0.593797 0.169105 O\n0.906203 0.382518 0.575308 O\n0.924692 0.307210 0.330895 O\n0.593797 0.169105 0.476315 O\n0.575308 0.906203 0.382518 O\n0.307210 0.330895 0.924692 O\n0.192790 0.117482 0.023685 O\n0.023685 0.192790 0.117482 O\n0.830895 0.807210 0.424692 O\n",
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