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{
"id": "mp-915377",
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"structure_string": "Ba12 Pr3 Ru9 O36\n1.0\n5.987516 0.000405 0.124030\n2.989825 5.187609 0.124030\n0.205270 0.118626 30.179061\nBa Pr Ru O\n12 3 9 36\ndirect\n0.996543 0.996543 0.720325 Ba\n0.003457 0.003457 0.279675 Ba\n0.000100 0.000100 0.130621 Ba\n0.999900 0.999900 0.869379 Ba\n0.338607 0.338607 0.613127 Ba\n0.661393 0.661393 0.386873 Ba\n0.332839 0.332839 0.202809 Ba\n0.666634 0.666634 0.536000 Ba\n0.329450 0.329450 0.053810 Ba\n0.333366 0.333366 0.464000 Ba\n0.670550 0.670550 0.946190 Ba\n0.667161 0.667161 0.797191 Ba\n0.332142 0.332142 0.333242 Pr\n0.667858 0.667858 0.666758 Pr\n0.000000 0.000000 0.000000 Pr\n0.658146 0.658146 0.081839 Ru\n0.333740 0.333740 0.833244 Ru\n0.989766 0.989766 0.415142 Ru\n0.666260 0.666260 0.166756 Ru\n0.010234 0.010234 0.584858 Ru\n0.000000 0.000000 0.500000 Ru\n0.341854 0.341854 0.918161 Ru\n0.674751 0.674751 0.251518 Ru\n0.325249 0.325249 0.748482 Ru\n0.158707 0.158707 0.537166 O\n0.509250 0.972226 0.123655 O\n0.864641 0.864641 0.626499 O\n0.490750 0.027774 0.876345 O\n0.175543 0.175543 0.795633 O\n0.005206 0.474714 0.716158 O\n0.525286 0.994794 0.283842 O\n0.661246 0.192150 0.950422 O\n0.639699 0.176841 0.790114 O\n0.472427 0.472427 0.707106 O\n0.176841 0.639699 0.790114 O\n0.805507 0.805507 0.041010 O\n0.330961 0.861764 0.616652 O\n0.823159 0.360301 0.209886 O\n0.527573 0.527573 0.292894 O\n0.694746 0.158080 0.543324 O\n0.841920 0.305254 0.456676 O\n0.994794 0.525286 0.283842 O\n0.138237 0.669039 0.383348 O\n0.194493 0.194493 0.958990 O\n0.027774 0.490750 0.876345 O\n0.972226 0.509250 0.123655 O\n0.508142 0.508142 0.129071 O\n0.338754 0.807850 0.049578 O\n0.360301 0.823159 0.209886 O\n0.158080 0.694746 0.543324 O\n0.861764 0.330961 0.616652 O\n0.135359 0.135359 0.373501 O\n0.474714 0.005206 0.716158 O\n0.192150 0.661246 0.950422 O\n0.824457 0.824457 0.204367 O\n0.807850 0.338754 0.049578 O\n0.491858 0.491858 0.870929 O\n0.669039 0.138237 0.383348 O\n0.841293 0.841293 0.462834 O\n0.305254 0.841920 0.456676 O\n",
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"updated_at": "2021-11-28T01:37:28.763000Z",
"spacegroup": 12
},
{
"id": "mp-781050",
"created_at": "2022-09-04T14:46:20.491341Z",
"structure_string": "Li4 Cr1 Sb1 Te2 O12\n1.0\n5.165491 0.000000 0.000000\n-0.003401 5.410813 0.000000\n-0.000890 -0.473276 7.466934\nLi Cr Sb Te O\n4 1 1 2 12\ndirect\n0.002173 0.577325 0.734417 Li\n0.496709 0.060540 0.196284 Li\n0.996339 0.585120 0.194620 Li\n0.504303 0.031471 0.748613 Li\n0.999539 0.008534 0.999105 Cr\n0.500819 0.500970 0.496505 Sb\n0.999965 0.003659 0.498671 Te\n0.500038 0.501213 0.998983 Te\n0.306108 0.809414 0.577850 O\n0.126988 0.986597 0.260089 O\n0.326713 0.187156 0.951447 O\n0.186205 0.308361 0.577268 O\n0.795018 0.312083 0.070183 O\n0.362866 0.487595 0.250146 O\n0.632901 0.482543 0.748403 O\n0.189496 0.677136 0.949983 O\n0.828404 0.678278 0.436538 O\n0.690175 0.797328 0.065001 O\n0.877391 0.975147 0.739251 O\n0.677852 0.171931 0.435443 O\n",
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"formula_full": "Li4 Cr1 Sb1 Te2 O12",
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{
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"structure_string": "Pu8 U4 S20\n1.0\n7.202854 0.000000 0.000000\n0.000000 7.835909 0.000000\n0.000000 0.000000 11.281627\nPu U S\n8 4 20\ndirect\n0.524170 0.502739 0.321500 Pu\n0.975830 0.997261 0.821500 Pu\n0.475830 0.002739 0.678500 Pu\n0.024170 0.497261 0.178500 Pu\n0.475830 0.497261 0.678500 Pu\n0.024170 0.002739 0.178500 Pu\n0.524170 0.997261 0.321500 Pu\n0.975830 0.502739 0.821500 Pu\n0.079840 0.750000 0.488602 U\n0.420160 0.750000 0.988602 U\n0.920160 0.250000 0.511398 U\n0.579840 0.250000 0.011398 U\n0.829621 0.950218 0.594682 S\n0.670379 0.549782 0.094682 S\n0.170379 0.450218 0.405318 S\n0.329621 0.049782 0.905318 S\n0.170379 0.049782 0.405318 S\n0.329621 0.450218 0.905318 S\n0.829621 0.549782 0.594682 S\n0.670379 0.950218 0.094682 S\n0.828184 0.750000 0.308940 S\n0.671816 0.750000 0.808940 S\n0.171816 0.250000 0.691060 S\n0.328184 0.250000 0.191060 S\n0.465408 0.750000 0.501304 S\n0.034592 0.750000 0.001304 S\n0.534592 0.250000 0.498696 S\n0.965408 0.250000 0.998696 S\n0.202355 0.750000 0.721088 S\n0.297645 0.750000 0.221088 S\n0.797645 0.250000 0.278912 S\n0.702355 0.250000 0.778912 S\n",
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"volume": 636.7452770608501,
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"formula_full": "Pu8 U4 S20",
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"spacegroup": 62
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{
"id": "mp-780496",
"created_at": "2022-09-04T14:46:17.908066Z",
"structure_string": "Fe6 O2 F10\n1.0\n3.179080 0.000000 0.000000\n0.000000 4.835788 0.000000\n0.000000 0.000000 14.450841\nFe O F\n6 2 10\ndirect\n0.500000 0.765527 0.004281 Fe\n0.500000 0.739309 0.333848 Fe\n0.500000 0.782096 0.656981 Fe\n0.000000 0.217904 0.156981 Fe\n0.000000 0.234473 0.504281 Fe\n0.000000 0.260691 0.833848 Fe\n0.000000 0.941085 0.604480 O\n0.500000 0.058915 0.104480 O\n0.000000 0.956408 0.266696 F\n0.000000 0.954211 0.929540 F\n0.500000 0.043592 0.766696 F\n0.500000 0.045789 0.429540 F\n0.500000 0.439124 0.230939 F\n0.500000 0.458117 0.570776 F\n0.500000 0.460910 0.902385 F\n0.000000 0.541883 0.070776 F\n0.000000 0.539090 0.402385 F\n0.000000 0.560876 0.730939 F\n",
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"formula_full": "Fe6 O2 F10",
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{
"id": "mp-800159",
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"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n5.234268 0.000000 0.000000\n-0.854576 5.151958 0.000000\n-1.842967 -2.803624 7.059399\nLi Mn Fe O\n5 3 2 10\ndirect\n0.381613 0.091869 0.414534 Li\n0.831077 0.716983 0.781884 Li\n0.500000 0.500000 0.500000 Li\n0.168923 0.283017 0.218116 Li\n0.618387 0.908131 0.585466 Li\n0.000000 0.500000 0.000000 Mn\n0.903369 0.100761 0.897118 Mn\n0.096631 0.899239 0.102882 Mn\n0.726609 0.321310 0.687915 Fe\n0.273391 0.678690 0.312085 Fe\n0.361230 0.374375 0.856502 O\n0.405145 0.797069 0.959154 O\n0.034783 0.213488 0.550316 O\n0.774763 0.013553 0.228153 O\n0.125972 0.556842 0.665285 O\n0.874028 0.443158 0.334715 O\n0.225237 0.986447 0.771847 O\n0.965217 0.786512 0.449684 O\n0.594855 0.202931 0.040846 O\n0.638770 0.625625 0.143498 O\n",
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{
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"structure_string": "Pr2 Co5 Ni5\n1.0\n3.974403 0.000000 0.000000\n0.000000 4.983406 0.000000\n0.000000 0.000000 8.626412\nPr Co Ni\n2 5 5\ndirect\n0.000000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.500000 0.333792 Co\n0.000000 0.000000 0.833306 Co\n0.000000 0.000000 0.166694 Co\n0.000000 0.500000 0.666208 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Ni\n0.500000 0.750098 0.249997 Ni\n0.500000 0.249902 0.750003 Ni\n0.500000 0.249902 0.249997 Ni\n0.500000 0.750098 0.750003 Ni\n",
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{
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{
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"structure_string": "Sc2 H16 N6 F12\n1.0\n6.519274 0.000000 0.000000\n0.000000 6.521464 0.000000\n0.000000 6.440850 9.500677\nSc H N F\n2 16 6 12\ndirect\n0.500000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.425171 0.891962 0.163169 H\n0.074829 0.891962 0.663169 H\n0.574829 0.108038 0.836831 H\n0.925171 0.108038 0.336831 H\n0.470479 0.748703 0.337200 H\n0.029521 0.748703 0.837200 H\n0.529521 0.251297 0.662800 H\n0.970479 0.251297 0.162800 H\n0.666388 0.785332 0.228549 H\n0.833612 0.785332 0.728549 H\n0.333612 0.214668 0.771451 H\n0.166388 0.214668 0.271451 H\n0.479226 0.582007 0.265108 H\n0.020774 0.582007 0.765108 H\n0.520774 0.417993 0.734892 H\n0.979226 0.417993 0.234892 H\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.510598 0.752812 0.248762 N\n0.989402 0.752812 0.748762 N\n0.489402 0.247188 0.751238 N\n0.010598 0.247188 0.251238 N\n0.764588 0.898789 0.452878 F\n0.735412 0.898789 0.952878 F\n0.235412 0.101211 0.547122 F\n0.264588 0.101211 0.047122 F\n0.454135 0.280659 0.294037 F\n0.045865 0.280659 0.794037 F\n0.545865 0.719341 0.705963 F\n0.954135 0.719341 0.205963 F\n0.345454 0.765145 0.467232 F\n0.154546 0.765145 0.967232 F\n0.654546 0.234855 0.532768 F\n0.845454 0.234855 0.032768 F\n",
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{
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"structure_string": "Ti4 V4 O16\n1.0\n-0.000425 -0.000126 5.368247\n0.140385 -9.412757 0.000200\n5.535907 0.306797 -0.000445\nTi V O\n4 4 16\ndirect\n0.250995 0.995994 0.491901 Ti\n0.251109 0.495988 0.991537 Ti\n0.750903 0.254191 0.758319 Ti\n0.751094 0.754212 0.258586 Ti\n0.993327 0.501064 0.491647 V\n0.493319 0.748551 0.757948 V\n0.993206 0.001204 0.991740 V\n0.493110 0.248445 0.257889 V\n0.242209 0.100523 0.184641 O\n0.242565 0.600347 0.684436 O\n0.762133 0.357560 0.438118 O\n0.762424 0.857529 0.938316 O\n0.262507 0.892534 0.811996 O\n0.262403 0.392535 0.311694 O\n0.742362 0.149585 0.065579 O\n0.742770 0.649755 0.565676 O\n0.501899 0.149947 0.551025 O\n0.502282 0.649888 0.051089 O\n0.998817 0.394336 0.818531 O\n0.998979 0.894373 0.318922 O\n0.002244 0.600090 0.198976 O\n0.001752 0.100059 0.699077 O\n0.498744 0.855650 0.431290 O\n0.498846 0.355639 0.931067 O\n",
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{
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},
{
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"created_at": "2022-09-04T14:46:19.198722Z",
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],
"chemical_system": "Mn-N-Ru",
"density": 7.039343405829298,
"density_atomic": 0.10054762700706743,
"volume": 119.34642673522795,
"volume_molar": 5.98934150835475,
"formula_full": "Mn4 Ru2 N6",
"formula_reduced": "Mn2RuN3",
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"updated_at": "2021-11-28T01:37:27.480000Z",
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},
{
"id": "mp-1226774",
"created_at": "2022-09-04T14:46:20.786644Z",
"structure_string": "Ce1 U1 Te6\n1.0\n2.199092 -12.849163 0.000000\n2.199092 12.849163 0.000000\n0.000000 0.000000 4.401424\nCe U Te\n1 1 6\ndirect\n0.832375 0.167625 0.000000 Ce\n0.167375 0.832625 0.500000 U\n0.294165 0.705835 0.500000 Te\n0.702720 0.297280 0.000000 Te\n0.573431 0.426569 0.500000 Te\n0.428267 0.571733 0.000000 Te\n0.928335 0.071665 0.500000 Te\n0.073332 0.926668 0.000000 Te\n",
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"density": 7.635488577646433,
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"volume": 248.73760021592764,
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"formula_full": "Ce1 U1 Te6",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
}
]
}