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{
"id": "mp-1030239",
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{
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"structure_string": "Er2 Cr2 O8\n1.0\n5.025578 0.000000 0.000000\n0.000000 5.025578 0.000000\n-2.512789 -2.512789 5.622003\nEr Cr O\n2 2 8\ndirect\n0.625000 0.875000 0.250000 Er\n0.375000 0.125000 0.750000 Er\n0.125000 0.375000 0.250000 Cr\n0.875000 0.625000 0.750000 Cr\n0.349230 0.193887 0.406161 O\n0.056931 0.712274 0.406161 O\n0.693887 0.556931 0.906161 O\n0.212274 0.849230 0.906161 O\n0.650770 0.806113 0.593839 O\n0.943069 0.287726 0.593839 O\n0.306113 0.443069 0.093839 O\n0.787726 0.150770 0.093839 O\n",
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"formula_full": "Er2 Cr2 O8",
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{
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"structure_string": "Li4 Cu4 P4 O16\n1.0\n5.868736 0.000000 0.000000\n0.000000 5.624052 0.000000\n0.000000 3.442397 10.006261\nLi Cu P O\n4 4 4 16\ndirect\n0.337593 0.295353 0.933904 Li\n0.837593 0.704647 0.566096 Li\n0.162407 0.295353 0.433904 Li\n0.662407 0.704647 0.066096 Li\n0.403144 0.745624 0.641960 Cu\n0.903144 0.254376 0.858040 Cu\n0.096856 0.745624 0.141960 Cu\n0.596856 0.254376 0.358040 Cu\n0.316382 0.825258 0.392249 P\n0.816382 0.174742 0.107751 P\n0.183618 0.825258 0.892249 P\n0.683618 0.174742 0.607751 P\n0.192017 0.109044 0.809218 O\n0.732988 0.346366 0.693034 O\n0.551605 0.766211 0.465398 O\n0.147466 0.757315 0.513678 O\n0.647466 0.242685 0.986322 O\n0.051605 0.233789 0.034602 O\n0.307983 0.109044 0.309218 O\n0.767012 0.346366 0.193034 O\n0.232988 0.653634 0.806966 O\n0.692017 0.890956 0.690782 O\n0.948395 0.766211 0.965398 O\n0.352534 0.757315 0.013678 O\n0.852534 0.242685 0.486322 O\n0.448395 0.233789 0.534602 O\n0.267012 0.653634 0.306966 O\n0.807983 0.890956 0.190782 O\n",
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"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "mp-1103979",
"created_at": "2022-09-04T14:43:35.280022Z",
"structure_string": "Nd10 Ru4\n1.0\n3.297630 8.219536 0.000000\n-3.297630 8.219536 0.000000\n0.000000 0.848717 7.338444\nNd Ru\n10 4\ndirect\n0.021195 0.793068 0.914892 Nd\n0.206932 0.978805 0.585108 Nd\n0.978805 0.206932 0.085108 Nd\n0.793068 0.021195 0.414892 Nd\n0.359322 0.206326 0.814861 Nd\n0.793674 0.640678 0.685139 Nd\n0.640678 0.793674 0.185139 Nd\n0.206326 0.359322 0.314861 Nd\n0.579487 0.420513 0.750000 Nd\n0.420513 0.579487 0.250000 Nd\n0.177329 0.601901 0.575574 Ru\n0.398099 0.822671 0.924426 Ru\n0.822671 0.398099 0.424426 Ru\n0.601901 0.177329 0.075574 Ru\n",
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"elements": [
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"density": 7.7083644384648595,
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"formula_full": "Nd10 Ru4",
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{
"id": "mp-559537",
"created_at": "2022-09-04T14:43:35.512277Z",
"structure_string": "Ca8 P12 O38\n1.0\n6.953651 0.000000 0.000000\n-0.302198 9.268861 0.000000\n-2.220271 -4.413151 12.017394\nCa P O\n8 12 38\ndirect\n0.808220 0.992839 0.366437 Ca\n0.644713 0.131641 0.878083 Ca\n0.355287 0.868359 0.121917 Ca\n0.901605 0.350766 0.666657 Ca\n0.972667 0.817785 0.852315 Ca\n0.098395 0.649234 0.333343 Ca\n0.027333 0.182215 0.147685 Ca\n0.191780 0.007161 0.633563 Ca\n0.125515 0.188571 0.880432 P\n0.874485 0.811429 0.119568 P\n0.795343 0.370790 0.378926 P\n0.729924 0.947114 0.625157 P\n0.626751 0.670127 0.416980 P\n0.287840 0.460101 0.093491 P\n0.204657 0.629210 0.621074 P\n0.270076 0.052886 0.374843 P\n0.373249 0.329873 0.583020 P\n0.463551 0.759961 0.848631 P\n0.712160 0.539899 0.906509 P\n0.536449 0.240039 0.151369 P\n0.246243 0.347863 0.967446 O\n0.219339 0.266113 0.630066 O\n0.005321 0.769146 0.208779 O\n0.994679 0.230854 0.791221 O\n0.576202 0.376489 0.649066 O\n0.161445 0.722250 0.546009 O\n0.693789 0.186939 0.084248 O\n0.613734 0.784410 0.537119 O\n0.661408 0.382031 0.904217 O\n0.613384 0.272289 0.281705 O\n0.292341 0.477334 0.552276 O\n0.108012 0.095650 0.297813 O\n0.891988 0.904350 0.702187 O\n0.707659 0.522666 0.447724 O\n0.780661 0.733887 0.369934 O\n0.352603 0.132058 0.121908 O\n0.287027 0.090355 0.835255 O\n0.491176 0.404106 0.144895 O\n0.870154 0.569862 0.847538 O\n0.178140 0.967204 0.440729 O\n0.002675 0.117000 0.943171 O\n0.647397 0.867942 0.878092 O\n0.753757 0.652137 0.032554 O\n0.951568 0.408817 0.322288 O\n0.386616 0.727711 0.718295 O\n0.712973 0.909645 0.164745 O\n0.434210 0.974188 0.319098 O\n0.565790 0.025812 0.680902 O\n0.338592 0.617969 0.095783 O\n0.423798 0.623511 0.350934 O\n0.997325 0.883000 0.056829 O\n0.838555 0.277750 0.453991 O\n0.048432 0.591183 0.677712 O\n0.821860 0.032796 0.559271 O\n0.386266 0.215590 0.462881 O\n0.129846 0.430138 0.152462 O\n0.508824 0.595894 0.855105 O\n0.306211 0.813061 0.915752 O\n",
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"formula_full": "Ca8 P12 O38",
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{
"id": "mp-1239166",
"created_at": "2022-09-04T14:43:35.714900Z",
"structure_string": "Ta1 Cr3 Cu2 S8\n1.0\n5.990655 0.068534 3.570144\n2.061541 5.829903 3.570036\n0.000047 -0.000080 7.140176\nTa Cr Cu S\n1 3 2 8\ndirect\n0.000044 0.499965 0.500024 Ta\n0.499995 0.499996 0.499998 Cr\n0.499965 0.500046 0.999992 Cr\n0.499957 0.000064 0.499953 Cr\n0.877454 0.874116 0.874195 Cu\n0.122550 0.125852 0.125831 Cu\n0.738919 0.746718 0.746667 S\n0.261019 0.253315 0.732361 S\n0.261048 0.732351 0.253321 S\n0.721288 0.259538 0.259556 S\n0.738973 0.267659 0.746665 S\n0.278729 0.740435 0.740458 S\n0.261066 0.253307 0.253288 S\n0.738998 0.746633 0.267692 S\n",
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"formula_full": "Ta1 Cr3 Cu2 S8",
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{
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"structure_string": "Nd4 V5 Si4 O22\n1.0\n2.850154 6.753688 0.000000\n-2.850154 6.753688 0.000000\n0.000000 2.016430 10.969681\nNd V Si O\n4 5 4 22\ndirect\n0.073247 0.073247 0.750939 Nd\n0.926753 0.926753 0.249061 Nd\n0.356411 0.356411 0.755749 Nd\n0.643589 0.643589 0.244251 Nd\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.138770 0.138770 0.041574 Si\n0.861230 0.861230 0.958426 Si\n0.296950 0.296950 0.228409 Si\n0.703050 0.703050 0.771591 Si\n0.225390 0.225390 0.126267 O\n0.774610 0.774610 0.873733 O\n0.165106 0.693512 0.911313 O\n0.306488 0.834894 0.088687 O\n0.834894 0.306488 0.088687 O\n0.693512 0.165106 0.911313 O\n0.185043 0.185043 0.898567 O\n0.814957 0.814957 0.101433 O\n0.413767 0.413767 0.164657 O\n0.586233 0.586233 0.835343 O\n0.966132 0.489317 0.689335 O\n0.510683 0.033868 0.310665 O\n0.033868 0.510683 0.310665 O\n0.650172 0.650172 0.485201 O\n0.349828 0.349828 0.514799 O\n0.857861 0.857861 0.472620 O\n0.142139 0.142139 0.527380 O\n0.735601 0.217396 0.631106 O\n0.782604 0.264399 0.368894 O\n0.264399 0.782604 0.368894 O\n0.217396 0.735601 0.631106 O\n0.489317 0.966132 0.689335 O\n",
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"volume": 422.3118951484131,
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"formula_full": "Nd4 V5 Si4 O22",
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"energy": -307.27779737,
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{
"id": "mp-1227201",
"created_at": "2022-09-04T14:43:35.730172Z",
"structure_string": "Cd4 Hg26 As16 Cl24\n1.0\n12.512518 0.000000 0.000000\n0.000000 12.512327 0.000000\n0.000000 0.011570 12.512614\nCd Hg As Cl\n4 26 16 24\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.781555 0.292061 0.471677 Hg\n0.281555 0.707939 0.028323 Hg\n0.218821 0.207679 0.971846 Hg\n0.718821 0.792321 0.528154 Hg\n0.292496 0.471542 0.781540 Hg\n0.708116 0.028049 0.281201 Hg\n0.208116 0.971951 0.218799 Hg\n0.792496 0.528458 0.718460 Hg\n0.471838 0.781455 0.292057 Hg\n0.028343 0.281275 0.707679 Hg\n0.971838 0.218545 0.207943 Hg\n0.528343 0.718725 0.792321 Hg\n0.218445 0.707939 0.528323 Hg\n0.718445 0.292061 0.971677 Hg\n0.781179 0.792321 0.028154 Hg\n0.281179 0.207679 0.471846 Hg\n0.707504 0.528458 0.218460 Hg\n0.291884 0.971951 0.718799 Hg\n0.791884 0.028049 0.781201 Hg\n0.207504 0.471542 0.281540 Hg\n0.528162 0.218545 0.707943 Hg\n0.971657 0.718725 0.292321 Hg\n0.028162 0.781455 0.792057 Hg\n0.471657 0.281275 0.207679 Hg\n0.833802 0.333809 0.666154 As\n0.333802 0.666191 0.833846 As\n0.165916 0.165935 0.165956 As\n0.665916 0.834065 0.334044 As\n0.166198 0.666191 0.333846 As\n0.666198 0.333809 0.166154 As\n0.834084 0.834065 0.834044 As\n0.334084 0.165935 0.665956 As\n0.779460 0.220443 0.279396 As\n0.279460 0.779557 0.220604 As\n0.220956 0.278939 0.779112 As\n0.720956 0.721061 0.720888 As\n0.220540 0.779557 0.720604 As\n0.720540 0.220443 0.779396 As\n0.779044 0.721061 0.220888 As\n0.279044 0.278939 0.279112 As\n0.540370 0.290480 0.464636 Cl\n0.040370 0.709520 0.035364 Cl\n0.459266 0.208121 0.964502 Cl\n0.959266 0.791879 0.535498 Cl\n0.291846 0.464375 0.540681 Cl\n0.709489 0.035232 0.040425 Cl\n0.209489 0.964768 0.459575 Cl\n0.791846 0.535625 0.959319 Cl\n0.464293 0.540565 0.291824 Cl\n0.035148 0.040544 0.709465 Cl\n0.964293 0.459435 0.208176 Cl\n0.535148 0.959456 0.790535 Cl\n0.459630 0.709520 0.535364 Cl\n0.959630 0.290480 0.964636 Cl\n0.540734 0.791879 0.035498 Cl\n0.040734 0.208121 0.464502 Cl\n0.708154 0.535625 0.459319 Cl\n0.290511 0.964768 0.959575 Cl\n0.790511 0.035232 0.540425 Cl\n0.208154 0.464375 0.040681 Cl\n0.535707 0.459435 0.708176 Cl\n0.964852 0.959456 0.290535 Cl\n0.035707 0.540565 0.791824 Cl\n0.464852 0.040544 0.209465 Cl\n",
"nsites": 70,
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"elements": [
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"As",
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],
"chemical_system": "As-Cd-Cl-Hg",
"density": 6.539307384212235,
"density_atomic": 0.035732811773416535,
"volume": 1958.9838169991585,
"volume_molar": 16.853251846472876,
"formula_full": "Cd4 Hg26 As16 Cl24",
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"formula_anonymous": "A2B8C12D13",
"energy": -176.88433797,
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"updated_at": "2021-11-28T01:36:17.687000Z",
"spacegroup": 14
},
{
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{
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"formula_full": "K8 Zn4 C16 N16",
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{
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"structure_string": "Na2 Sb2 Se4\n1.0\n-2.914552 2.914552 6.024641\n2.914552 -2.914552 6.024641\n2.914552 2.914552 -6.024641\nNa Sb Se\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 Sb\n0.510879 0.010879 0.500000 Se\n0.989121 0.489121 0.500000 Se\n0.760879 0.760879 0.000000 Se\n0.239121 0.239121 0.000000 Se\n",
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"elements": [
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"volume": 204.7079837281804,
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"formula_full": "Na2 Sb2 Se4",
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},
{
"id": "mp-1226218",
"created_at": "2022-09-04T14:43:35.297901Z",
"structure_string": "Gd2 Ti12 Cu9 O36\n1.0\n-3.720564 -3.720564 3.720564\n0.000000 -7.433871 -7.433871\n7.433871 -7.433871 0.000000\nGd Ti Cu O\n2 12 9 36\ndirect\n0.003853 0.000000 0.000000 Gd\n0.662814 0.333333 0.333333 Gd\n0.833333 0.166667 0.166667 Ti\n0.496706 0.506362 0.508411 Ti\n0.169961 0.826971 0.824922 Ti\n0.833333 0.666667 0.666667 Ti\n0.492826 0.000000 0.000000 Ti\n0.173841 0.333333 0.333333 Ti\n0.833333 0.166667 0.666667 Ti\n0.496706 0.508411 0.985228 Ti\n0.169961 0.824922 0.348105 Ti\n0.169961 0.348105 0.826971 Ti\n0.833333 0.666667 0.166667 Ti\n0.496706 0.985228 0.506362 Ti\n0.996737 0.499191 0.498676 Cu\n0.669930 0.834142 0.834657 Cu\n0.333333 0.166667 0.166667 Cu\n0.669930 0.331200 0.834142 Cu\n0.333333 0.666667 0.166667 Cu\n0.996737 0.002133 0.499191 Cu\n0.333333 0.166667 0.666667 Cu\n0.996737 0.498676 0.002133 Cu\n0.669930 0.834657 0.331200 Cu\n0.245356 0.442779 0.622812 O\n0.918605 0.783488 0.959186 O\n0.583717 0.116396 0.292289 O\n0.348989 0.350284 0.175279 O\n0.004454 0.683334 0.502823 O\n0.685246 0.016757 0.842219 O\n0.981420 0.316577 0.491115 O\n0.662213 0.649999 0.830510 O\n0.317678 0.983049 0.158054 O\n0.082949 0.216938 0.041045 O\n0.748062 0.549845 0.374147 O\n0.421311 0.890554 0.710521 O\n0.421311 0.398924 0.890554 O\n0.082949 0.742019 0.216938 O\n0.748062 0.076009 0.549845 O\n0.662213 0.519491 0.649999 O\n0.317678 0.858896 0.983049 O\n0.981420 0.192309 0.316577 O\n0.685246 0.141025 0.016757 O\n0.348989 0.474438 0.350284 O\n0.004454 0.813842 0.683334 O\n0.918605 0.257324 0.783488 O\n0.583717 0.591315 0.116396 O\n0.245356 0.934409 0.442779 O\n0.004454 0.502823 0.813842 O\n0.685246 0.842219 0.141025 O\n0.348989 0.175279 0.474438 O\n0.583717 0.292289 0.591315 O\n0.245356 0.622812 0.934409 O\n0.918605 0.959186 0.257324 O\n0.748062 0.374147 0.076009 O\n0.421311 0.710521 0.398924 O\n0.082949 0.041045 0.742019 O\n0.317678 0.158054 0.858896 O\n0.981420 0.491115 0.192309 O\n0.662213 0.830510 0.519491 O\n",
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]
}