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{
"id": "mp-777557",
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"structure_string": "Ti1 Fe3 Sn2 P6 O24\n1.0\n7.800539 -4.337204 0.000000\n7.800539 4.337204 0.000000\n5.388996 0.000000 7.114666\nTi Fe Sn P O\n1 3 2 6 24\ndirect\n0.146407 0.146407 0.146407 Ti\n0.850984 0.850984 0.850984 Fe\n0.649292 0.649292 0.649292 Fe\n0.351386 0.351386 0.351386 Fe\n0.995413 0.995413 0.995413 Sn\n0.499291 0.499291 0.499291 Sn\n0.538468 0.960143 0.249533 P\n0.249533 0.538468 0.960143 P\n0.040988 0.751566 0.461564 P\n0.751566 0.461564 0.040988 P\n0.461564 0.040988 0.751566 P\n0.960143 0.249533 0.538468 P\n0.490291 0.883868 0.702949 O\n0.883868 0.702950 0.490291 O\n0.724050 0.938057 0.080904 O\n0.702950 0.490291 0.883868 O\n0.374151 0.002317 0.201009 O\n0.553590 0.768992 0.419529 O\n0.080904 0.724050 0.938057 O\n0.419529 0.553590 0.768992 O\n0.007056 0.797261 0.620903 O\n0.768992 0.419529 0.553590 O\n0.066011 0.921813 0.274822 O\n0.797261 0.620903 0.007056 O\n0.201009 0.374151 0.002317 O\n0.938057 0.080904 0.724050 O\n0.232648 0.581590 0.439886 O\n0.002317 0.201009 0.374151 O\n0.581590 0.439886 0.232648 O\n0.921813 0.274822 0.066011 O\n0.439886 0.232648 0.581590 O\n0.620903 0.007056 0.797261 O\n0.301729 0.505575 0.115961 O\n0.274822 0.066011 0.921813 O\n0.115961 0.301729 0.505575 O\n0.505575 0.115961 0.301729 O\n",
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{
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"structure_string": "Li4 Si8 Ni8 O26\n1.0\n6.750400 0.000000 0.000000\n1.671447 7.688182 0.000000\n1.634345 3.650664 9.311339\nLi Si Ni O\n4 8 8 26\ndirect\n0.778788 0.500765 0.882296 Li\n0.248619 0.968246 0.575538 Li\n0.751381 0.031754 0.424462 Li\n0.221212 0.499235 0.117704 Li\n0.271009 0.582886 0.821356 Si\n0.727559 0.860852 0.713999 Si\n0.379810 0.159571 0.716084 Si\n0.921646 0.170487 0.715064 Si\n0.078354 0.829513 0.284936 Si\n0.620190 0.840429 0.283916 Si\n0.272441 0.139148 0.286001 Si\n0.728991 0.417114 0.178644 Si\n0.087089 0.190816 0.992458 Ni\n0.571428 0.194318 0.988132 Ni\n0.578249 0.555576 0.615314 Ni\n0.079877 0.558986 0.613115 Ni\n0.920123 0.441014 0.386885 Ni\n0.421751 0.444424 0.384686 Ni\n0.428572 0.805682 0.011868 Ni\n0.912911 0.809184 0.007542 Ni\n0.858437 0.116848 0.886725 O\n0.209130 0.705100 0.926343 O\n0.507469 0.465272 0.841434 O\n0.092232 0.455059 0.837142 O\n0.716499 0.760742 0.888056 O\n0.390272 0.101453 0.887524 O\n0.861337 0.387105 0.608009 O\n0.405649 0.368939 0.607214 O\n0.280173 0.706260 0.645651 O\n0.791051 0.724538 0.623510 O\n0.164551 0.123140 0.693570 O\n0.512267 0.995384 0.656866 O\n0.875729 0.021111 0.651420 O\n0.124271 0.978889 0.348580 O\n0.487733 0.004616 0.343134 O\n0.835449 0.876860 0.306430 O\n0.208949 0.275462 0.376490 O\n0.719827 0.293740 0.354349 O\n0.594351 0.631061 0.392786 O\n0.138663 0.612895 0.391991 O\n0.609728 0.898547 0.112476 O\n0.283501 0.239258 0.111944 O\n0.907768 0.544941 0.162858 O\n0.492531 0.534728 0.158566 O\n0.790870 0.294900 0.073657 O\n0.141563 0.883152 0.113275 O\n",
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"formula_full": "Li4 Si8 Ni8 O26",
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{
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"structure_string": "Ba4 Mg6 F20\n1.0\n3.016340 9.371967 0.000000\n-3.016340 9.371967 0.000000\n0.000000 2.969602 7.350525\nBa Mg F\n4 6 20\ndirect\n0.283759 0.283759 0.315201 Ba\n0.716241 0.716241 0.684799 Ba\n0.386288 0.386288 0.719071 Ba\n0.613712 0.613712 0.280929 Ba\n0.074235 0.074235 0.545889 Mg\n0.925765 0.925765 0.454111 Mg\n0.177085 0.177085 0.985700 Mg\n0.822915 0.822915 0.014300 Mg\n0.746034 0.253966 0.000000 Mg\n0.253966 0.746034 0.000000 Mg\n0.857868 0.363691 0.975279 F\n0.636309 0.142132 0.024721 F\n0.142132 0.636309 0.024721 F\n0.363691 0.857868 0.975279 F\n0.910395 0.386486 0.525359 F\n0.613514 0.089605 0.474641 F\n0.089605 0.613514 0.474641 F\n0.386486 0.910395 0.525359 F\n0.022386 0.022386 0.818196 F\n0.977614 0.977614 0.181804 F\n0.134355 0.134355 0.256506 F\n0.865645 0.865645 0.743494 F\n0.236345 0.236345 0.722004 F\n0.763655 0.763655 0.277996 F\n0.517101 0.517101 0.820767 F\n0.482899 0.482899 0.179233 F\n0.781216 0.218784 0.500000 F\n0.218784 0.781216 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
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"volume": 415.5845549203538,
"volume_molar": 8.342362291374405,
"formula_full": "Ba4 Mg6 F20",
"formula_reduced": "Ba2Mg3F10",
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"energy": -174.22945754,
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"spacegroup": 12
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{
"id": "mp-780462",
"created_at": "2022-09-04T14:46:57.501736Z",
"structure_string": "Na12 Mn4 P2 C8 O32\n1.0\n0.000000 7.104990 7.104990\n7.104990 0.000000 7.104990\n7.104990 7.104990 0.000000\nNa Mn P C O\n12 4 2 8 32\ndirect\n0.292131 0.707869 0.292131 Na\n0.707869 0.292131 0.292131 Na\n0.707869 0.707869 0.292131 Na\n0.542131 0.957869 0.542131 Na\n0.292131 0.707869 0.707869 Na\n0.292131 0.292131 0.707869 Na\n0.957869 0.542131 0.542131 Na\n0.957869 0.957869 0.542131 Na\n0.707869 0.292131 0.707869 Na\n0.542131 0.957869 0.957869 Na\n0.542131 0.542131 0.957869 Na\n0.957869 0.542131 0.957869 Na\n0.125000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.750000 0.750000 0.750000 P\n0.500000 0.500000 0.500000 P\n0.906928 0.906928 0.279216 C\n0.343072 0.343072 0.343072 C\n0.343072 0.970784 0.343072 C\n0.970784 0.343072 0.343072 C\n0.279216 0.906928 0.906928 C\n0.906928 0.279216 0.906928 C\n0.906928 0.906928 0.906928 C\n0.343072 0.343072 0.970784 C\n0.023892 0.927421 0.280694 O\n0.927421 0.767994 0.280694 O\n0.767994 0.023892 0.280694 O\n0.482006 0.322579 0.226108 O\n0.939711 0.686763 0.686763 O\n0.482006 0.969306 0.322579 O\n0.322579 0.969306 0.226108 O\n0.686763 0.939711 0.686763 O\n0.686763 0.686763 0.686763 O\n0.226108 0.482006 0.322579 O\n0.322579 0.226108 0.482006 O\n0.686763 0.686763 0.939711 O\n0.969306 0.482006 0.226108 O\n0.226108 0.969306 0.482006 O\n0.969306 0.226108 0.322579 O\n0.280694 0.927421 0.767994 O\n0.969306 0.322579 0.482006 O\n0.280694 0.023892 0.927421 O\n0.023892 0.280694 0.767994 O\n0.280694 0.767994 0.023892 O\n0.563237 0.563237 0.310289 O\n0.927421 0.023892 0.767994 O\n0.023892 0.767994 0.927421 O\n0.563237 0.563237 0.563237 O\n0.563237 0.310289 0.563237 O\n0.927421 0.280694 0.023892 O\n0.767994 0.280694 0.927421 O\n0.310289 0.563237 0.563237 O\n0.767994 0.927421 0.023892 O\n0.482006 0.226108 0.969306 O\n0.322579 0.482006 0.969306 O\n0.226108 0.322579 0.969306 O\n",
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],
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"formula_full": "Na12 Mn4 P2 C8 O32",
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{
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"structure_string": "La4 Mo4 N12\n1.0\n5.066808 5.456490 0.000000\n-5.066808 5.456490 0.000000\n0.000000 2.036706 6.048409\nLa Mo N\n4 4 12\ndirect\n0.313431 0.686569 0.250000 La\n0.907524 0.092476 0.250000 La\n0.092476 0.907524 0.750000 La\n0.686569 0.313431 0.750000 La\n0.619953 0.798610 0.749674 Mo\n0.380047 0.201390 0.250326 Mo\n0.798610 0.619953 0.249674 Mo\n0.201390 0.380047 0.750326 Mo\n0.389721 0.874268 0.854968 N\n0.001455 0.225391 0.846245 N\n0.669059 0.631872 0.009688 N\n0.125732 0.610279 0.645032 N\n0.874268 0.389721 0.354968 N\n0.225391 0.001455 0.346245 N\n0.330941 0.368128 0.990312 N\n0.774609 0.998545 0.653755 N\n0.610279 0.125732 0.145032 N\n0.368128 0.330941 0.490312 N\n0.998545 0.774609 0.153755 N\n0.631872 0.669059 0.509688 N\n",
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"formula_full": "La4 Mo4 N12",
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{
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{
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"structure_string": "Gd2 Fe12 P7\n1.0\n4.497350 -7.789638 0.000000\n4.497350 7.789638 0.000000\n0.000000 0.000000 3.645150\nGd Fe P\n2 12 7\ndirect\n0.333333 0.666667 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.721973 0.961136 0.000000 Fe\n0.239163 0.278027 0.000000 Fe\n0.038864 0.760837 0.000000 Fe\n0.940332 0.453414 0.000000 Fe\n0.513083 0.059668 0.000000 Fe\n0.546586 0.486917 0.000000 Fe\n0.098490 0.382681 0.500000 Fe\n0.284191 0.901510 0.500000 Fe\n0.617319 0.715809 0.500000 Fe\n0.764468 0.212379 0.500000 Fe\n0.447910 0.235532 0.500000 Fe\n0.787621 0.552090 0.500000 Fe\n0.963290 0.221409 0.000000 P\n0.258119 0.036710 0.000000 P\n0.778591 0.741881 0.000000 P\n0.066869 0.623627 0.500000 P\n0.556757 0.933131 0.500000 P\n0.376373 0.443243 0.500000 P\n0.666667 0.333333 0.000000 P\n",
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{
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"structure_string": "Ca8 In16 Rh8\n1.0\n5.713708 0.000000 0.000000\n0.000000 7.950557 0.000000\n0.000000 0.000000 16.095682\nCa In Rh\n8 16 8\ndirect\n0.752812 0.750000 0.896708 Ca\n0.247188 0.250000 0.103292 Ca\n0.252812 0.250000 0.603292 Ca\n0.747188 0.750000 0.396708 Ca\n0.041788 0.750000 0.637876 Ca\n0.958212 0.250000 0.362124 Ca\n0.541788 0.250000 0.862124 Ca\n0.458212 0.750000 0.137876 Ca\n0.542450 0.550413 0.712308 In\n0.457550 0.449587 0.287692 In\n0.042450 0.449587 0.787692 In\n0.457550 0.050413 0.287692 In\n0.957550 0.550413 0.212308 In\n0.542450 0.949587 0.712308 In\n0.957550 0.949587 0.212308 In\n0.042450 0.050413 0.787692 In\n0.747931 0.054818 0.539181 In\n0.252069 0.945182 0.460819 In\n0.247931 0.945182 0.960819 In\n0.252069 0.554818 0.460819 In\n0.752069 0.054818 0.039181 In\n0.747931 0.445182 0.539181 In\n0.752069 0.445182 0.039181 In\n0.247931 0.554818 0.960819 In\n0.272616 0.750000 0.813739 Rh\n0.727384 0.250000 0.186261 Rh\n0.772616 0.250000 0.686261 Rh\n0.227384 0.750000 0.313739 Rh\n0.519313 0.750000 0.571521 Rh\n0.480687 0.250000 0.428479 Rh\n0.019313 0.250000 0.928479 Rh\n0.980687 0.750000 0.071521 Rh\n",
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"formula_full": "Ca8 In16 Rh8",
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{
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{
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"formula_full": "V12 Ga14",
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{
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{
"id": "mp-1226083",
"created_at": "2022-09-04T14:46:59.264656Z",
"structure_string": "Cs1 Mn1 P6 O18\n1.0\n5.332040 0.000000 0.000000\n2.437826 8.756767 0.000000\n2.385488 0.581515 9.071722\nCs Mn P O\n1 1 6 18\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.500000 Mn\n0.860480 0.215663 0.542571 P\n0.624839 0.445994 0.770635 P\n0.139520 0.784337 0.457429 P\n0.375161 0.554006 0.229365 P\n0.250334 0.239031 0.255586 P\n0.749666 0.760969 0.744414 P\n0.213404 0.233412 0.106403 O\n0.557623 0.899489 0.687779 O\n0.786596 0.766588 0.893597 O\n0.442377 0.100511 0.312221 O\n0.796643 0.376432 0.616692 O\n0.203357 0.623568 0.383308 O\n0.072696 0.099411 0.602615 O\n0.740578 0.370014 0.900367 O\n0.927304 0.900589 0.397385 O\n0.259422 0.629986 0.099633 O\n0.966680 0.272687 0.374543 O\n0.637297 0.617552 0.726695 O\n0.033320 0.727313 0.625457 O\n0.362703 0.382448 0.273305 O\n0.594525 0.180385 0.552461 O\n0.339535 0.431323 0.803413 O\n0.405475 0.819615 0.447539 O\n0.660465 0.568677 0.196587 O\n",
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}