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{
"id": "mp-11481",
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{
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"structure_string": "Tb4 Ga4 Pd4\n1.0\n4.491093 0.000000 0.000000\n0.000000 6.977928 0.000000\n0.000000 0.000000 7.680750\nTb Ga Pd\n4 4 4\ndirect\n0.250000 0.482705 0.198163 Tb\n0.750000 0.517295 0.801837 Tb\n0.250000 0.982705 0.301837 Tb\n0.750000 0.017295 0.698163 Tb\n0.250000 0.824442 0.924007 Ga\n0.750000 0.175558 0.075993 Ga\n0.250000 0.324442 0.575993 Ga\n0.750000 0.675558 0.424007 Ga\n0.750000 0.780910 0.096377 Pd\n0.250000 0.219090 0.903623 Pd\n0.750000 0.280910 0.403623 Pd\n0.250000 0.719090 0.596377 Pd\n",
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},
{
"id": "mp-557456",
"created_at": "2022-09-04T14:40:56.421775Z",
"structure_string": "Li8 Al6 Ge6 I2 O24\n1.0\n8.846355 0.000000 0.000000\n0.000000 8.846355 0.000000\n0.000000 0.000000 8.846355\nLi Al Ge I O\n8 6 6 2 24\ndirect\n0.690966 0.309034 0.309034 Li\n0.809034 0.190966 0.809034 Li\n0.309034 0.309034 0.690966 Li\n0.690966 0.690966 0.690966 Li\n0.190966 0.809034 0.809034 Li\n0.190966 0.190966 0.190966 Li\n0.309034 0.690966 0.309034 Li\n0.809034 0.809034 0.190966 Li\n0.000000 0.750000 0.500000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.500000 0.000000 0.250000 Al\n0.000000 0.250000 0.500000 Al\n0.750000 0.500000 0.000000 Al\n0.000000 0.500000 0.250000 Ge\n0.500000 0.750000 0.000000 Ge\n0.500000 0.250000 0.000000 Ge\n0.000000 0.500000 0.750000 Ge\n0.750000 0.000000 0.500000 Ge\n0.250000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 I\n0.590890 0.859074 0.140626 O\n0.640926 0.090890 0.359374 O\n0.409110 0.859074 0.859374 O\n0.140926 0.859374 0.590890 O\n0.859074 0.859374 0.409110 O\n0.090890 0.359374 0.640926 O\n0.859374 0.409110 0.859074 O\n0.090890 0.640626 0.359074 O\n0.359074 0.909110 0.359374 O\n0.140626 0.409110 0.140926 O\n0.140626 0.590890 0.859074 O\n0.140926 0.140626 0.409110 O\n0.859074 0.140626 0.590890 O\n0.909110 0.359374 0.359074 O\n0.909110 0.640626 0.640926 O\n0.409110 0.140926 0.140626 O\n0.359374 0.640926 0.090890 O\n0.640926 0.909110 0.640626 O\n0.359074 0.090890 0.640626 O\n0.590890 0.140926 0.859374 O\n0.859374 0.590890 0.140926 O\n0.640626 0.359074 0.090890 O\n0.640626 0.640926 0.909110 O\n0.359374 0.359074 0.909110 O\n",
"nsites": 46,
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"formula_full": "Li8 Al6 Ge6 I2 O24",
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},
{
"id": "mp-1209632",
"created_at": "2022-09-04T14:40:56.428647Z",
"structure_string": "Pr2 Cu2 W4 O16\n1.0\n7.270391 0.000000 0.000000\n-0.150617 7.464030 0.000000\n-3.330159 -3.163351 6.091365\nPr Cu W O\n2 2 4 16\ndirect\n0.183342 0.286301 0.459455 Pr\n0.816658 0.713699 0.540545 Pr\n0.247799 0.682140 0.007167 Cu\n0.752201 0.317860 0.992833 Cu\n0.261428 0.295074 0.028958 W\n0.738572 0.704926 0.971042 W\n0.646603 0.104277 0.287305 W\n0.353397 0.895723 0.712695 W\n0.184041 0.358408 0.800932 O\n0.815959 0.641592 0.199068 O\n0.450977 0.536091 0.254053 O\n0.549023 0.463909 0.745947 O\n0.859257 0.008995 0.198363 O\n0.140743 0.991005 0.801637 O\n0.707979 0.010941 0.483706 O\n0.292021 0.989059 0.516294 O\n0.178889 0.640652 0.559429 O\n0.821111 0.359348 0.440571 O\n0.481552 0.826096 0.009945 O\n0.518448 0.173904 0.990055 O\n0.040798 0.304210 0.087980 O\n0.959202 0.695790 0.912020 O\n0.384542 0.173298 0.256378 O\n0.615458 0.826702 0.743622 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-O-Pr-W",
"density": 7.034144722338619,
"density_atomic": 0.07260482351288315,
"volume": 330.55655036116696,
"volume_molar": 8.2944086475624,
"formula_full": "Pr2 Cu2 W4 O16",
"formula_reduced": "PrCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -205.29624458,
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"updated_at": "2021-11-28T01:34:59.124000Z",
"spacegroup": 2
},
{
"id": "mp-13119",
"created_at": "2022-09-04T14:40:56.436826Z",
"structure_string": "Cd2 O2\n1.0\n1.842084 -3.190583 0.000000\n1.842084 3.190583 0.000000\n0.000000 0.000000 5.825275\nCd O\n2 2\ndirect\n0.666667 0.333333 0.499647 Cd\n0.333333 0.666667 0.999647 Cd\n0.666667 0.333333 0.885253 O\n0.333333 0.666667 0.385253 O\n",
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"density": 6.22806858747616,
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"volume": 68.47403260346604,
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"formula_full": "Cd2 O2",
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"energy": -17.17166438,
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"spacegroup": 186
},
{
"id": "mp-1040851",
"created_at": "2022-09-04T14:40:56.455519Z",
"structure_string": "Zn4 Sn8 P8 O36\n1.0\n6.442057 0.000000 0.000000\n0.000000 8.169371 0.000000\n0.000000 0.000000 16.279337\nZn Sn P O\n4 8 8 36\ndirect\n0.750000 0.513307 0.812120 Zn\n0.750000 0.986693 0.312120 Zn\n0.250000 0.013307 0.687880 Zn\n0.250000 0.486693 0.187880 Zn\n0.750000 0.879144 0.885445 Sn\n0.250000 0.120856 0.114555 Sn\n0.250000 0.379144 0.614555 Sn\n0.750000 0.620856 0.385445 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.250000 0.887692 0.936377 P\n0.750000 0.112308 0.063623 P\n0.750000 0.387692 0.563623 P\n0.250000 0.612308 0.436377 P\n0.750000 0.900658 0.710304 P\n0.750000 0.599342 0.210304 P\n0.250000 0.400658 0.789696 P\n0.250000 0.099342 0.289696 P\n0.048912 0.075488 0.342054 O\n0.548912 0.924512 0.657946 O\n0.951088 0.575488 0.157946 O\n0.451088 0.424512 0.842054 O\n0.951088 0.924512 0.657946 O\n0.451088 0.075488 0.342054 O\n0.048912 0.424512 0.842054 O\n0.548912 0.575488 0.157946 O\n0.250000 0.777154 0.483519 O\n0.750000 0.222846 0.516481 O\n0.750000 0.277154 0.016481 O\n0.250000 0.722846 0.983519 O\n0.750000 0.642282 0.919464 O\n0.250000 0.357718 0.080536 O\n0.250000 0.142282 0.580536 O\n0.750000 0.857718 0.419464 O\n0.750000 0.731817 0.756024 O\n0.250000 0.268183 0.243976 O\n0.250000 0.231817 0.743976 O\n0.750000 0.768183 0.256024 O\n0.436069 0.596782 0.377026 O\n0.936069 0.403218 0.622974 O\n0.563931 0.096782 0.122974 O\n0.063931 0.903218 0.877026 O\n0.563931 0.403218 0.622974 O\n0.063931 0.596782 0.377026 O\n0.436069 0.903218 0.877026 O\n0.936069 0.096782 0.122974 O\n0.750000 0.966946 0.002467 O\n0.250000 0.527843 0.716745 O\n0.250000 0.972157 0.216745 O\n0.750000 0.027843 0.783255 O\n0.750000 0.533054 0.502467 O\n0.250000 0.466946 0.497533 O\n0.250000 0.033054 0.997533 O\n0.750000 0.472157 0.283255 O\n",
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"formula_full": "Zn4 Sn8 P8 O36",
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{
"id": "mp-647366",
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"structure_string": "K4 I4 Cl16\n1.0\n13.899799 0.000000 0.000000\n0.000000 5.093253 0.000000\n0.000000 3.267149 12.992642\nK I Cl\n4 4 16\ndirect\n0.342844 0.642037 0.084753 K\n0.842844 0.357963 0.415247 K\n0.657156 0.357963 0.915247 K\n0.157156 0.642037 0.584753 K\n0.064959 0.796840 0.205229 I\n0.564959 0.203160 0.294771 I\n0.935041 0.203160 0.794771 I\n0.435041 0.796840 0.705229 I\n0.116380 0.725160 0.036455 Cl\n0.616380 0.274840 0.463545 Cl\n0.883620 0.274840 0.963545 Cl\n0.383620 0.725160 0.536455 Cl\n0.227643 0.012630 0.223271 Cl\n0.727643 0.987370 0.276729 Cl\n0.772357 0.987370 0.776729 Cl\n0.272357 0.012630 0.723271 Cl\n0.907786 0.571437 0.186107 Cl\n0.407786 0.428563 0.313893 Cl\n0.092214 0.428563 0.813893 Cl\n0.592214 0.571437 0.686107 Cl\n0.010184 0.857140 0.387343 Cl\n0.510184 0.142860 0.112657 Cl\n0.989816 0.142860 0.612657 Cl\n0.489816 0.857140 0.887343 Cl\n",
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"elements": [
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],
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"formula_full": "K4 I4 Cl16",
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{
"id": "mp-1074538",
"created_at": "2022-09-04T14:40:56.452378Z",
"structure_string": "Mg4 Si3\n1.0\n4.361818 0.000000 0.000000\n2.054143 5.137178 0.000000\n2.014449 0.531294 6.133299\nMg Si\n4 3\ndirect\n0.609699 0.712518 0.097933 Mg\n0.172182 0.201628 0.444284 Mg\n0.827818 0.798372 0.555716 Mg\n0.390301 0.287482 0.902067 Mg\n0.500000 0.500000 0.500000 Si\n0.831569 0.139729 0.168398 Si\n0.168431 0.860271 0.831602 Si\n",
"nsites": 7,
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"elements": [
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"volume": 137.43150155828675,
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"formula_full": "Mg4 Si3",
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"formula_anonymous": "A3B4",
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{
"id": "mp-676863",
"created_at": "2022-09-04T14:40:56.500526Z",
"structure_string": "Cu28 P4 Se24\n1.0\n10.110052 0.000000 0.000000\n0.022037 10.147715 0.000000\n0.015454 0.004349 10.174433\nCu P Se\n28 4 24\ndirect\n0.272041 0.956594 0.953393 Cu\n0.046004 0.731195 0.965527 Cu\n0.900006 0.259110 0.932680 Cu\n0.238335 0.566827 0.910557 Cu\n0.655126 0.138332 0.866758 Cu\n0.434078 0.902625 0.765807 Cu\n0.951696 0.447215 0.775372 Cu\n0.041858 0.953878 0.727060 Cu\n0.572605 0.405466 0.727178 Cu\n0.357079 0.641330 0.641747 Cu\n0.769210 0.075730 0.590884 Cu\n0.093233 0.763760 0.565882 Cu\n0.724261 0.507269 0.506280 Cu\n0.994942 0.224491 0.490616 Cu\n0.484924 0.275670 0.501193 Cu\n0.219305 0.998774 0.488206 Cu\n0.598826 0.729384 0.423172 Cu\n0.271774 0.423888 0.402267 Cu\n0.863305 0.854447 0.352618 Cu\n0.500214 0.512531 0.275668 Cu\n0.073261 0.090497 0.277487 Cu\n0.927375 0.588479 0.222414 Cu\n0.503944 0.009666 0.224929 Cu\n0.138663 0.356472 0.136649 Cu\n0.722310 0.925762 0.091360 Cu\n0.405555 0.234704 0.075890 Cu\n0.778023 0.495999 0.007852 Cu\n0.512889 0.781886 0.998740 Cu\n0.754765 0.747506 0.753569 P\n0.243876 0.246047 0.747187 P\n0.746545 0.252758 0.253000 P\n0.252547 0.753572 0.246608 P\n0.505448 0.018026 0.989854 Se\n0.873303 0.873727 0.887189 Se\n0.111848 0.125063 0.874414 Se\n0.376281 0.372034 0.873293 Se\n0.624506 0.611752 0.869012 Se\n0.226547 0.770357 0.773098 Se\n0.771222 0.271749 0.726849 Se\n0.372254 0.109290 0.629071 Se\n0.627798 0.875143 0.622377 Se\n0.890263 0.625136 0.628539 Se\n0.126541 0.374955 0.613079 Se\n0.487575 0.511167 0.510953 Se\n0.982112 0.987786 0.493652 Se\n0.628597 0.126822 0.389794 Se\n0.388799 0.869100 0.375139 Se\n0.124930 0.621852 0.371711 Se\n0.874371 0.389651 0.368105 Se\n0.267870 0.228120 0.269215 Se\n0.729992 0.726975 0.224209 Se\n0.126736 0.889840 0.128213 Se\n0.874342 0.120552 0.128153 Se\n0.611195 0.370485 0.124353 Se\n0.373540 0.628075 0.110767 Se\n0.014155 0.496081 0.004809 Se\n",
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"volume": 1043.8350296635267,
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"formula_full": "Cu28 P4 Se24",
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