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{
"id": "mp-764940",
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{
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"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.129983\n7.842672 0.292703 0.000000\n0.374097 9.518120 0.000000\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.750000 0.744015 0.418773 Mg\n0.250000 0.595577 0.266295 Cd\n0.250000 0.150401 0.188103 Cd\n0.750000 0.371271 0.682363 Cd\n0.750000 0.962165 0.840941 Cd\n0.493796 0.518811 0.960829 Cu\n0.016337 0.009537 0.530271 Cu\n0.006204 0.518811 0.960829 Cu\n0.483663 0.009537 0.530271 Cu\n0.250000 0.611009 0.626053 As\n0.250000 0.142116 0.861252 As\n0.750000 0.338856 0.336664 As\n0.750000 0.857314 0.143246 As\n0.250000 0.771246 0.009177 H\n0.250000 0.260400 0.449022 H\n0.750000 0.279664 0.987553 H\n0.750000 0.749415 0.658823 H\n0.518292 0.360492 0.234306 O\n0.964436 0.812817 0.262222 O\n0.015580 0.575827 0.725001 O\n0.478498 0.132128 0.751886 O\n0.484420 0.575827 0.725001 O\n0.021502 0.132128 0.751886 O\n0.981708 0.360492 0.234306 O\n0.535564 0.812817 0.262222 O\n0.250000 0.484781 0.485416 O\n0.250000 0.981348 0.995804 O\n0.750000 0.498295 0.454686 O\n0.750000 0.062755 0.070855 O\n0.250000 0.824481 0.558319 O\n0.250000 0.319853 0.959071 O\n0.750000 0.156366 0.458758 O\n0.750000 0.730869 0.998912 O\n0.250000 0.644257 0.031550 O\n0.250000 0.138360 0.426785 O\n0.750000 0.386852 0.926055 O\n0.750000 0.860182 0.600779 O\n",
"nsites": 37,
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"elements": [
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"density": 4.912891242404912,
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"formula_full": "Mg1 Cd4 Cu4 As4 H4 O20",
"formula_reduced": "MgCd4Cu4As4(HO5)4",
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},
{
"id": "mp-764613",
"created_at": "2022-09-04T14:41:22.965102Z",
"structure_string": "Li4 Mn1 Fe3 P4 O16\n1.0\n6.105080 0.000000 0.000000\n0.000000 4.762088 0.000000\n0.000000 0.022724 10.467017\nLi Mn Fe P O\n4 1 3 4 16\ndirect\n0.249371 0.999983 0.000533 Li\n0.750629 0.999983 0.000533 Li\n0.249132 0.500214 0.499696 Li\n0.750868 0.500214 0.499696 Li\n0.500000 0.977983 0.718508 Mn\n0.000000 0.474912 0.781584 Fe\n0.000000 0.024915 0.281483 Fe\n0.500000 0.525491 0.218556 Fe\n0.500000 0.419934 0.907416 P\n0.000000 0.915608 0.593876 P\n0.500000 0.082262 0.404192 P\n0.000000 0.581534 0.094847 P\n0.000000 0.707235 0.957299 O\n0.500000 0.741927 0.905312 O\n0.296996 0.289132 0.836075 O\n0.703004 0.289132 0.836075 O\n0.798450 0.779617 0.664023 O\n0.201550 0.779617 0.664023 O\n0.000000 0.238365 0.596794 O\n0.500000 0.209443 0.541204 O\n0.000000 0.794012 0.455782 O\n0.500000 0.759883 0.403383 O\n0.296906 0.214586 0.333558 O\n0.703094 0.214586 0.333558 O\n0.797112 0.714353 0.165521 O\n0.202888 0.714353 0.165521 O\n0.000000 0.259022 0.096805 O\n0.500000 0.291704 0.044150 O\n",
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"density_atomic": 0.0920123930571303,
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"volume_molar": 6.544923525965537,
"formula_full": "Li4 Mn1 Fe3 P4 O16",
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"spacegroup": 6
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{
"id": "mp-1224418",
"created_at": "2022-09-04T14:41:23.585184Z",
"structure_string": "Hf2 Se3 S3\n1.0\n3.691763 0.000000 0.000000\n0.000000 5.386493 0.000000\n0.000000 1.117522 9.498110\nHf Se S\n2 3 3\ndirect\n0.500000 0.720497 0.655274 Hf\n0.000000 0.280882 0.342034 Hf\n0.000000 0.472759 0.832761 Se\n0.500000 0.240358 0.553387 Se\n0.000000 0.761155 0.443331 Se\n0.500000 0.121493 0.181039 S\n0.000000 0.893212 0.808319 S\n0.500000 0.509645 0.183855 S\n",
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"density_atomic": 0.04235579906833465,
"volume": 188.87614390400745,
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"formula_full": "Hf2 Se3 S3",
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{
"id": "mp-1192682",
"created_at": "2022-09-04T14:41:24.447523Z",
"structure_string": "Ca4 B8 H16\n1.0\n-0.218866 0.000000 -4.040866\n0.000000 -3.318185 0.000000\n-17.275956 0.000000 -0.688400\nCa B H\n4 8 16\ndirect\n0.069025 0.000000 0.888404 Ca\n0.455899 0.500000 0.610748 Ca\n0.933411 0.500000 0.087271 Ca\n0.556624 0.000000 0.397053 Ca\n0.813170 0.000000 0.231754 B\n0.648274 0.500000 0.261500 B\n0.102513 0.500000 0.759743 B\n0.272918 0.000000 0.736220 B\n0.431952 0.000000 0.011883 B\n0.957832 0.500000 0.475522 B\n0.528619 0.500000 0.969039 B\n0.033524 0.000000 0.517602 B\n0.397634 0.367959 0.221796 H\n0.397634 0.632041 0.221796 H\n0.053807 0.244353 0.696636 H\n0.053807 0.755647 0.696636 H\n0.115575 0.000000 0.224264 H\n0.038616 0.500000 0.402714 H\n0.478516 0.500000 0.895920 H\n0.901473 0.000000 0.586659 H\n0.122212 0.000000 0.023754 H\n0.644073 0.500000 0.474741 H\n0.843870 0.500000 0.959456 H\n0.336520 0.000000 0.530400 H\n0.831971 0.500000 0.796716 H\n0.563041 0.000000 0.709378 H\n0.723836 0.000000 0.163994 H\n0.463384 0.500000 0.323291 H\n",
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"volume": 231.1419660989145,
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"formula_full": "Ca4 B8 H16",
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{
"id": "mp-1228943",
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"structure_string": "Al1 Ga3 N4\n1.0\n3.193121 0.000000 0.000000\n0.000000 5.191397 0.000000\n0.000000 0.003415 5.528858\nAl Ga N\n1 3 4\ndirect\n0.500000 0.000322 0.332672 Al\n0.500000 0.499421 0.664882 Ga\n0.000000 0.499250 0.168617 Ga\n0.000000 0.000298 0.833726 Ga\n0.500000 0.119371 0.658848 N\n0.000000 0.116740 0.174602 N\n0.000000 0.620325 0.833890 N\n0.500000 0.631873 0.332763 N\n",
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{
"id": "mp-1247626",
"created_at": "2022-09-04T14:41:24.937633Z",
"structure_string": "Ca8 Ti2 Mn6 O21\n1.0\n7.879773 0.000000 -0.013703\n0.000000 7.790669 0.000000\n-0.013939 0.000000 7.778939\nCa Ti Mn O\n8 2 6 21\ndirect\n0.218291 0.275128 0.255381 Ca\n0.265425 0.274657 0.695511 Ca\n0.218291 0.724872 0.255381 Ca\n0.265425 0.725343 0.695511 Ca\n0.741794 0.266114 0.254653 Ca\n0.745237 0.234976 0.701882 Ca\n0.741794 0.733886 0.254653 Ca\n0.745237 0.765024 0.701882 Ca\n0.022451 0.000000 0.996892 Ti\n0.489189 0.000000 0.996579 Ti\n0.007117 0.000000 0.506827 Mn\n0.987558 0.500000 0.014787 Mn\n0.995968 0.500000 0.508451 Mn\n0.509144 0.000000 0.464171 Mn\n0.489225 0.500000 0.990933 Mn\n0.503071 0.500000 0.494422 Mn\n0.959565 0.000000 0.774513 O\n0.996933 0.500000 0.264357 O\n0.016472 0.500000 0.763699 O\n0.620241 0.000000 0.189108 O\n0.554010 0.000000 0.764815 O\n0.477277 0.500000 0.741697 O\n0.250830 0.000000 0.037285 O\n0.254788 0.000000 0.478696 O\n0.247084 0.500000 0.047507 O\n0.261035 0.500000 0.476995 O\n0.763290 0.000000 0.488831 O\n0.729330 0.500000 0.046722 O\n0.740958 0.500000 0.495820 O\n0.967175 0.203645 0.090289 O\n0.011788 0.247677 0.511585 O\n0.967175 0.796355 0.090289 O\n0.011788 0.752323 0.511585 O\n0.486717 0.253497 0.004194 O\n0.500805 0.253411 0.464951 O\n0.486717 0.746502 0.004194 O\n0.500805 0.746589 0.464951 O\n",
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"formula_full": "Ca8 Ti2 Mn6 O21",
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{
"id": "mp-1075277",
"created_at": "2022-09-04T14:41:25.423378Z",
"structure_string": "Mg6 Si8\n1.0\n4.071195 0.000000 0.000000\n0.000000 8.123803 0.000000\n0.000000 3.373174 7.694336\nMg Si\n6 8\ndirect\n0.000000 0.288259 0.491717 Mg\n0.500000 0.059671 0.795121 Mg\n0.500000 0.627901 0.855323 Mg\n0.000000 0.310795 0.871912 Mg\n0.500000 0.949150 0.463485 Mg\n0.500000 0.655911 0.254899 Mg\n0.000000 0.892215 0.685382 Si\n0.000000 0.671364 0.522212 Si\n0.500000 0.305492 0.241995 Si\n0.000000 0.469293 0.111537 Si\n0.000000 0.791946 0.004901 Si\n0.500000 0.093987 0.108804 Si\n0.500000 0.465290 0.614233 Si\n0.000000 0.918583 0.225199 Si\n",
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"formula_full": "Mg6 Si8",
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{
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"created_at": "2022-09-04T14:41:25.278186Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.183307 0.000000 0.000000\n0.000000 8.279692 0.000000\n0.000000 0.009237 14.315932\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.500000 0.707483 0.008804 Li\n0.500000 0.660721 0.641505 Li\n0.500000 0.634697 0.349764 Li\n0.500000 0.207165 0.508731 Li\n0.500000 0.158956 0.142277 Li\n0.500000 0.132947 0.849069 Li\n0.000000 0.826329 0.186028 Mn\n0.000000 0.808625 0.820136 Mn\n0.000000 0.365282 0.994179 Mn\n0.000000 0.325738 0.685907 Mn\n0.000000 0.307913 0.320118 Mn\n0.000000 0.862147 0.495963 Fe\n0.500000 0.999317 0.334826 B\n0.000000 0.999993 0.000029 B\n0.500000 0.998900 0.665477 B\n0.500000 0.500192 0.833139 B\n0.000000 0.501021 0.499308 B\n0.500000 0.500109 0.166688 B\n0.500000 0.986946 0.568598 O\n0.500000 0.984758 0.237655 O\n0.500000 0.862745 0.391303 O\n0.500000 0.860131 0.720016 O\n0.000000 0.845675 0.039128 O\n0.500000 0.652239 0.874573 O\n0.500000 0.650258 0.209855 O\n0.000000 0.638960 0.555988 O\n0.000000 0.518476 0.402729 O\n0.500000 0.489698 0.069798 O\n0.500000 0.486090 0.736116 O\n0.500000 0.361829 0.888501 O\n0.500000 0.360163 0.220167 O\n0.000000 0.347755 0.539480 O\n0.500000 0.152766 0.374999 O\n0.500000 0.149633 0.708298 O\n0.000000 0.135723 0.057732 O\n0.000000 0.018625 0.903115 O\n",
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"formula_full": "Li6 Mn5 Fe1 B6 O18",
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{
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{
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"structure_string": "Ca14 La6 Ti10 Cr10 O60\n1.0\n5.477016 0.008909 0.000000\n0.008963 5.520836 0.000000\n0.000000 0.000000 38.458876\nCa La Ti Cr O\n14 6 10 10 60\ndirect\n0.013701 0.967588 0.150000 Ca\n0.012269 0.967860 0.550434 Ca\n0.012269 0.967860 0.749566 Ca\n0.488884 0.462499 0.351224 Ca\n0.487950 0.460118 0.150000 Ca\n0.488884 0.462499 0.948776 Ca\n0.510478 0.540011 0.650000 Ca\n0.511132 0.537717 0.450390 Ca\n0.511132 0.537717 0.849610 Ca\n0.989075 0.032522 0.051456 Ca\n0.989075 0.032522 0.248544 Ca\n0.986821 0.032766 0.650000 Ca\n0.986884 0.033789 0.452382 Ca\n0.986884 0.033789 0.847618 Ca\n0.007633 0.974457 0.350405 La\n0.007633 0.974457 0.949595 La\n0.491030 0.468486 0.550120 La\n0.491030 0.468486 0.749880 La\n0.507214 0.530238 0.050295 La\n0.507214 0.530238 0.249705 La\n0.000273 0.498993 0.999615 Ti\n0.001656 0.499723 0.101411 Ti\n0.001656 0.499723 0.198589 Ti\n0.000273 0.498993 0.300385 Ti\n0.998566 0.499351 0.402170 Ti\n0.996821 0.501281 0.499836 Ti\n0.997394 0.500834 0.601350 Ti\n0.997394 0.500834 0.698650 Ti\n0.998566 0.499351 0.897830 Ti\n0.996821 0.501281 0.800164 Ti\n0.501125 0.999609 0.101190 Cr\n0.500729 0.999778 0.000151 Cr\n0.500729 0.999778 0.299849 Cr\n0.501125 0.999609 0.198810 Cr\n0.498684 0.999539 0.401685 Cr\n0.499378 0.999942 0.499713 Cr\n0.498741 0.000130 0.601035 Cr\n0.498741 0.000130 0.698965 Cr\n0.498684 0.999539 0.898315 Cr\n0.499378 0.999942 0.800287 Cr\n0.070923 0.483481 0.050219 O\n0.070923 0.483481 0.249781 O\n0.085208 0.478448 0.449618 O\n0.085208 0.475293 0.650000 O\n0.085208 0.478448 0.850382 O\n0.218274 0.224188 0.191034 O\n0.225342 0.223133 0.391661 O\n0.220629 0.222714 0.590963 O\n0.218274 0.224188 0.108966 O\n0.224102 0.227871 0.308233 O\n0.216537 0.222931 0.791072 O\n0.224102 0.227871 0.991767 O\n0.216537 0.222931 0.508928 O\n0.220629 0.222714 0.709037 O\n0.225342 0.223133 0.908339 O\n0.279016 0.716503 0.308460 O\n0.279835 0.714967 0.108512 O\n0.279835 0.714967 0.191488 O\n0.278404 0.721299 0.391362 O\n0.274781 0.719442 0.507705 O\n0.276605 0.719537 0.592252 O\n0.276605 0.719537 0.707748 O\n0.278404 0.721299 0.908638 O\n0.279016 0.716503 0.991540 O\n0.274781 0.719442 0.792295 O\n0.415063 0.985784 0.050992 O\n0.415063 0.985784 0.249008 O\n0.415821 0.982590 0.650000 O\n0.414976 0.982273 0.851399 O\n0.414976 0.982273 0.448601 O\n0.574982 0.017437 0.351703 O\n0.584632 0.012599 0.550663 O\n0.585553 0.016760 0.150000 O\n0.584632 0.012599 0.749337 O\n0.574982 0.017437 0.948297 O\n0.729486 0.277013 0.007725 O\n0.722584 0.280426 0.092144 O\n0.722584 0.280426 0.207856 O\n0.729486 0.277013 0.292275 O\n0.725469 0.278662 0.408644 O\n0.719445 0.284598 0.608402 O\n0.719235 0.285489 0.808465 O\n0.725469 0.278662 0.891356 O\n0.719235 0.285489 0.491535 O\n0.719445 0.284598 0.691598 O\n0.779183 0.776280 0.090971 O\n0.785234 0.777638 0.291375 O\n0.779583 0.773345 0.491189 O\n0.780669 0.775278 0.691125 O\n0.785234 0.777638 0.008625 O\n0.779183 0.776280 0.209029 O\n0.783639 0.782414 0.891096 O\n0.783639 0.782414 0.408904 O\n0.780669 0.775278 0.608875 O\n0.779583 0.773345 0.808811 O\n0.913141 0.524067 0.150000 O\n0.919885 0.513637 0.350282 O\n0.929459 0.516273 0.550057 O\n0.929459 0.516273 0.749943 O\n0.919885 0.513637 0.949718 O\n",
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],
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"formula_full": "Ca14 La6 Ti10 Cr10 O60",
"formula_reduced": "Ca7La3Ti5Cr5O30",
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{
"id": "mp-1221971",
"created_at": "2022-09-04T14:41:25.871781Z",
"structure_string": "Mg1 Zn3 S4\n1.0\n3.900358 0.000000 0.000000\n0.000000 6.369291 0.000000\n0.000000 0.001118 6.758698\nMg Zn S\n1 3 4\ndirect\n0.000000 0.501070 0.332964 Mg\n0.500000 0.499768 0.833529 Zn\n0.500000 0.999094 0.164702 Zn\n0.000000 0.999313 0.668751 Zn\n0.000000 0.114118 0.333857 S\n0.500000 0.125915 0.832976 S\n0.500000 0.629797 0.157772 S\n0.000000 0.626925 0.675449 S\n",
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],
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"formula_full": "Mg1 Zn3 S4",
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"energy": -31.55334813,
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]
}