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{
"id": "mp-1301131",
"created_at": "2022-09-04T14:40:01.006728Z",
"structure_string": "Mg4 Cr2 W2 O12\n1.0\n5.192623 0.000031 -0.006015\n0.000032 5.356636 0.000018\n0.014881 0.000026 7.619422\nMg Cr W O\n4 2 2 12\ndirect\n0.999760 0.046112 0.253419 Mg\n0.500277 0.546025 0.246523 Mg\n0.000297 0.953885 0.746523 Mg\n0.499757 0.453787 0.753425 Mg\n0.499846 0.999779 0.999954 Cr\n0.000128 0.500437 0.500221 Cr\n0.499942 0.000020 0.499943 W\n0.000152 0.500015 0.999959 W\n0.677771 0.318764 0.426921 O\n0.822253 0.818443 0.073076 O\n0.322361 0.681555 0.573112 O\n0.177673 0.181242 0.926890 O\n0.180642 0.177893 0.561340 O\n0.319266 0.677377 0.938626 O\n0.819354 0.822608 0.438663 O\n0.680561 0.322080 0.061307 O\n0.125216 0.421973 0.249082 O\n0.374769 0.921888 0.250968 O\n0.625294 0.078014 0.748966 O\n0.874684 0.578102 0.751083 O\n",
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{
"id": "mp-766328",
"created_at": "2022-09-04T14:40:01.055297Z",
"structure_string": "Ag7 Sb9 O25\n1.0\n12.247029 -3.669191 0.000000\n12.247029 3.669191 0.000000\n11.147746 0.000000 6.259429\nAg Sb O\n7 9 25\ndirect\n0.255969 0.746706 0.746706 Ag\n0.746706 0.255969 0.746706 Ag\n0.999854 0.999854 0.999854 Ag\n0.248350 0.750655 0.248350 Ag\n0.248350 0.248350 0.750655 Ag\n0.750655 0.248350 0.248350 Ag\n0.746706 0.746706 0.255969 Ag\n0.486173 0.486173 0.486173 Sb\n0.499689 0.499689 0.999331 Sb\n0.996668 0.996668 0.507576 Sb\n0.507576 0.996668 0.996668 Sb\n0.996668 0.507576 0.996668 Sb\n0.249531 0.249531 0.249531 Sb\n0.499689 0.999331 0.499689 Sb\n0.999331 0.499689 0.499689 Sb\n0.749828 0.749828 0.749828 Sb\n0.084138 0.494317 0.084138 O\n0.219447 0.658349 0.658349 O\n0.411960 0.411960 0.012154 O\n0.211116 0.613816 0.211116 O\n0.658349 0.219447 0.658349 O\n0.987227 0.586913 0.586913 O\n0.084138 0.084138 0.494317 O\n0.787001 0.787001 0.386194 O\n0.278036 0.278036 0.899351 O\n0.494317 0.084138 0.084138 O\n0.386194 0.787001 0.787001 O\n0.411960 0.012154 0.411960 O\n0.586913 0.987227 0.586913 O\n0.211116 0.211116 0.613816 O\n0.613816 0.211116 0.211116 O\n0.911481 0.911481 0.515576 O\n0.844662 0.844662 0.844662 O\n0.515576 0.911481 0.911481 O\n0.658349 0.658349 0.219447 O\n0.012154 0.411960 0.411960 O\n0.787001 0.386194 0.787001 O\n0.278036 0.899351 0.278036 O\n0.899351 0.278036 0.278036 O\n0.586913 0.586913 0.987227 O\n0.911481 0.515576 0.911481 O\n",
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"formula_full": "Ag7 Sb9 O25",
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"formula_anonymous": "A7B9C25",
"energy": -239.62148093,
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"updated_at": "2021-11-28T01:35:07.050000Z",
"spacegroup": 160
},
{
"id": "mp-1106181",
"created_at": "2022-09-04T14:40:01.139343Z",
"structure_string": "Ca4 La2 Sb2 O12\n1.0\n5.947351 0.000000 0.000000\n0.000000 5.775833 0.000000\n0.000000 5.704820 8.344140\nCa La Sb O\n4 2 2 12\ndirect\n0.551709 0.764083 0.747205 Ca\n0.948291 0.764083 0.247205 Ca\n0.448291 0.235917 0.252795 Ca\n0.051709 0.235917 0.752795 Ca\n0.500000 0.500000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.827834 0.223824 0.562127 O\n0.672166 0.223824 0.062127 O\n0.172166 0.776176 0.437873 O\n0.327834 0.776176 0.937873 O\n0.789620 0.904820 0.935351 O\n0.710380 0.904820 0.435351 O\n0.210380 0.095180 0.064649 O\n0.289620 0.095180 0.564649 O\n0.946645 0.654017 0.725464 O\n0.553355 0.654017 0.225464 O\n0.053355 0.345983 0.274536 O\n0.446645 0.345983 0.774536 O\n",
"nsites": 20,
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"elements": [
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"density": 5.0612723742168075,
"density_atomic": 0.06977666612578404,
"volume": 286.62877019585136,
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"formula_full": "Ca4 La2 Sb2 O12",
"formula_reduced": "Ca2LaSbO6",
"formula_anonymous": "ABC2D6",
"energy": -146.5170429,
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"spacegroup": 14
},
{
"id": "mp-1178650",
"created_at": "2022-09-04T14:40:01.187206Z",
"structure_string": "Zn2 P4 C8 N2 O16\n1.0\n0.000000 7.889395 7.893482\n4.847152 0.000000 7.893482\n4.847152 7.889395 0.000000\nZn P C N O\n2 4 8 2 16\ndirect\n0.249580 0.249580 0.750420 Zn\n0.499580 0.499580 0.000420 Zn\n0.252973 0.937494 0.008564 P\n0.937494 0.252973 0.800969 P\n0.241436 0.449031 0.997027 P\n0.449031 0.241436 0.312506 P\n0.641308 0.607088 0.277374 C\n0.607088 0.641308 0.474230 C\n0.972626 0.775770 0.608692 C\n0.775770 0.972626 0.642912 C\n0.477913 0.602046 0.538460 C\n0.602046 0.477913 0.381582 C\n0.711540 0.868418 0.772087 C\n0.868418 0.711540 0.647954 C\n0.691267 0.691267 0.308733 N\n0.941267 0.941267 0.558733 N\n0.346026 0.008459 0.830933 O\n0.008459 0.346026 0.814583 O\n0.419067 0.435417 0.903974 O\n0.435417 0.419067 0.241541 O\n0.398841 0.758310 0.025746 O\n0.758310 0.398841 0.817103 O\n0.224254 0.432897 0.851159 O\n0.432897 0.224254 0.491690 O\n0.127783 0.902525 0.016722 O\n0.902525 0.127783 0.952970 O\n0.233278 0.297030 0.122217 O\n0.297030 0.233278 0.347475 O\n0.104594 0.083594 0.179005 O\n0.083594 0.104594 0.632807 O\n0.070995 0.617193 0.145406 O\n0.617193 0.070995 0.166406 O\n",
"nsites": 32,
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"elements": [
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"chemical_system": "C-N-O-P-Zn",
"density": 1.7460582674121354,
"density_atomic": 0.053005510351283903,
"volume": 603.7108177607594,
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"formula_full": "Zn2 P4 C8 N2 O16",
"formula_reduced": "ZnP2C4NO8",
"formula_anonymous": "ABC2D4E8",
"energy": -210.22174528,
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"updated_at": "2021-11-28T01:34:55.916000Z",
"spacegroup": 43
},
{
"id": "mp-1178528",
"created_at": "2022-09-04T14:40:01.226324Z",
"structure_string": "Ba4 Sr4 I16\n1.0\n10.294089 0.000000 0.000000\n0.000000 11.231374 0.000000\n0.000000 0.000000 11.252343\nBa Sr I\n4 4 16\ndirect\n0.001769 0.744559 0.250000 Ba\n0.498231 0.244559 0.750000 Ba\n0.501769 0.755441 0.250000 Ba\n0.998231 0.255441 0.750000 Ba\n0.260194 0.250301 0.250000 Sr\n0.239806 0.750301 0.750000 Sr\n0.760194 0.249699 0.250000 Sr\n0.739806 0.749699 0.750000 Sr\n0.990407 0.756656 0.938791 I\n0.990407 0.756656 0.561209 I\n0.251740 0.455034 0.750000 I\n0.255694 0.545269 0.250000 I\n0.244306 0.045269 0.750000 I\n0.248260 0.955034 0.250000 I\n0.509593 0.256656 0.438791 I\n0.509593 0.256656 0.061209 I\n0.490407 0.743344 0.938791 I\n0.490407 0.743344 0.561209 I\n0.751740 0.044966 0.750000 I\n0.755694 0.954731 0.250000 I\n0.744306 0.454731 0.750000 I\n0.748260 0.544966 0.250000 I\n0.009593 0.243344 0.438791 I\n0.009593 0.243344 0.061209 I\n",
"nsites": 24,
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"density": 3.740170607200214,
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"volume": 1300.959479995211,
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"formula_full": "Ba4 Sr4 I16",
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"energy": -86.37331522,
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"spacegroup": 62
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{
"id": "mp-1226464",
"created_at": "2022-09-04T14:40:01.354465Z",
"structure_string": "Ce1 Zn1 Si1\n1.0\n2.099715 -3.636813 0.000000\n2.099715 3.636813 0.000000\n0.000000 0.000000 4.110715\nCe Zn Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Ce\n0.666667 0.333333 0.500000 Zn\n0.000000 0.000000 0.500000 Si\n",
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{
"id": "mp-1022070",
"created_at": "2022-09-04T14:40:00.996138Z",
"structure_string": "Mg12 Cu2 Mo2\n1.0\n4.769256 0.000000 0.000000\n0.000000 6.084956 0.000000\n0.000000 0.000000 10.479081\nMg Cu Mo\n12 2 2\ndirect\n0.000000 0.252790 0.582128 Mg\n0.000000 0.747210 0.582128 Mg\n0.500000 0.246411 0.410787 Mg\n0.500000 0.753589 0.410787 Mg\n0.500000 0.000000 0.673565 Mg\n0.500000 0.000000 0.174753 Mg\n0.000000 0.752790 0.082128 Mg\n0.000000 0.247210 0.082128 Mg\n0.500000 0.746411 0.910787 Mg\n0.500000 0.253589 0.910787 Mg\n0.500000 0.500000 0.173565 Mg\n0.500000 0.500000 0.674753 Mg\n0.000000 0.000000 0.833766 Cu\n0.000000 0.500000 0.333766 Cu\n0.000000 0.000000 0.332090 Mo\n0.000000 0.500000 0.832090 Mo\n",
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"formula_full": "Mg12 Cu2 Mo2",
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},
{
"id": "mp-1185117",
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"structure_string": "La3 Nb1\n1.0\n-2.469843 2.469843 4.803435\n2.469843 -2.469843 4.803435\n2.469843 2.469843 -4.803435\nLa Nb\n3 1\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Nb\n",
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{
"id": "mp-708992",
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"structure_string": "Al2 H40 C4 S4 N2 O28\n1.0\n10.764370 0.000000 0.000000\n0.000000 6.474398 0.000000\n0.000000 4.595214 11.176014\nAl H C S N O\n2 40 4 4 2 28\ndirect\n0.748264 0.505701 0.492742 Al\n0.251736 0.505701 0.992742 Al\n0.695391 0.100177 0.083906 H\n0.304609 0.100177 0.583906 H\n0.848743 0.033892 0.087772 H\n0.151257 0.033892 0.587772 H\n0.720983 0.691478 0.645663 H\n0.279017 0.691478 0.145663 H\n0.597177 0.536082 0.657950 H\n0.402823 0.536082 0.157950 H\n0.781111 0.329979 0.334469 H\n0.218889 0.329979 0.834469 H\n0.897171 0.501565 0.318860 H\n0.102829 0.501565 0.818860 H\n0.730560 0.081045 0.613695 H\n0.269440 0.081045 0.113695 H\n0.591868 0.191214 0.590339 H\n0.408132 0.191214 0.090339 H\n0.772031 0.931046 0.373611 H\n0.227969 0.931046 0.873611 H\n0.908782 0.811904 0.400852 H\n0.091218 0.811904 0.900852 H\n0.561392 0.747302 0.381567 H\n0.438608 0.747302 0.881567 H\n0.569461 0.520132 0.348384 H\n0.430539 0.520132 0.848384 H\n0.935742 0.266715 0.609374 H\n0.064258 0.266715 0.109374 H\n0.927523 0.495393 0.639073 H\n0.072477 0.495393 0.139073 H\n0.813889 0.361937 0.916545 H\n0.186111 0.361937 0.416545 H\n0.687159 0.228573 0.872088 H\n0.312841 0.228573 0.372088 H\n0.842138 0.132559 0.869709 H\n0.157862 0.132559 0.369709 H\n0.641406 0.824628 0.005349 H\n0.358594 0.824628 0.505349 H\n0.802625 0.757391 0.004340 H\n0.197375 0.757391 0.504340 H\n0.723805 0.703997 0.145006 H\n0.276195 0.703997 0.645006 H\n0.778037 0.203832 0.916017 C\n0.221963 0.203832 0.416017 C\n0.730641 0.814214 0.050284 C\n0.269359 0.814214 0.550284 C\n0.427632 0.182319 0.757485 S\n0.572368 0.182319 0.257485 S\n0.934699 0.831969 0.729954 S\n0.065301 0.831969 0.229954 S\n0.764871 0.042605 0.042149 N\n0.235129 0.042605 0.542149 N\n0.672211 0.601898 0.608766 O\n0.327789 0.601898 0.108766 O\n0.825837 0.423110 0.372020 O\n0.174163 0.423110 0.872020 O\n0.680572 0.212897 0.560789 O\n0.319428 0.212897 0.060789 O\n0.818518 0.795487 0.426797 O\n0.181482 0.795487 0.926797 O\n0.600112 0.594011 0.402547 O\n0.399888 0.594011 0.902547 O\n0.894060 0.417156 0.588005 O\n0.105940 0.417156 0.088005 O\n0.289003 0.170903 0.778185 O\n0.710997 0.170903 0.278185 O\n0.449532 0.172493 0.637328 O\n0.550468 0.172493 0.137328 O\n0.476438 0.400036 0.756405 O\n0.523562 0.400036 0.256405 O\n0.489084 0.993108 0.852665 O\n0.510916 0.993108 0.352665 O\n0.798922 0.847357 0.701017 O\n0.201078 0.847357 0.201017 O\n0.987466 0.623048 0.722252 O\n0.012534 0.623048 0.222252 O\n0.952651 0.826638 0.852392 O\n0.047349 0.826638 0.352392 O\n0.999498 0.030510 0.640549 O\n0.000502 0.030510 0.140549 O\n",
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{
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{
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"structure_string": "Li8 Cu8 P8 O32\n1.0\n5.471277 0.000000 0.000000\n0.000000 7.589947 0.000000\n0.000000 0.000000 15.418015\nLi Cu P O\n8 8 8 32\ndirect\n0.363325 0.194045 0.487489 Li\n0.863325 0.194045 0.012511 Li\n0.363325 0.305955 0.987489 Li\n0.863325 0.305955 0.512511 Li\n0.136675 0.694045 0.487489 Li\n0.636675 0.694045 0.012511 Li\n0.636675 0.805955 0.512511 Li\n0.136675 0.805955 0.987489 Li\n0.898562 0.129355 0.189612 Cu\n0.398562 0.129355 0.310388 Cu\n0.898562 0.370645 0.689612 Cu\n0.398562 0.370645 0.810388 Cu\n0.601438 0.629355 0.189612 Cu\n0.101438 0.629355 0.310388 Cu\n0.601438 0.870645 0.689612 Cu\n0.101438 0.870645 0.810388 Cu\n0.111017 0.991298 0.620710 P\n0.611017 0.991298 0.879290 P\n0.111017 0.508702 0.120710 P\n0.611017 0.508702 0.379290 P\n0.388983 0.491298 0.620710 P\n0.888983 0.491298 0.879290 P\n0.388983 0.008702 0.120710 P\n0.888983 0.008702 0.379290 P\n0.221423 0.038794 0.042786 O\n0.721423 0.038794 0.457214 O\n0.764236 0.972199 0.791053 O\n0.264236 0.972199 0.708947 O\n0.596246 0.149238 0.120514 O\n0.096246 0.149238 0.379486 O\n0.008328 0.180395 0.616254 O\n0.508328 0.180395 0.883746 O\n0.008328 0.319605 0.116254 O\n0.508328 0.319605 0.383746 O\n0.596246 0.350762 0.620514 O\n0.096246 0.350762 0.879486 O\n0.764236 0.527801 0.291053 O\n0.264236 0.527801 0.208947 O\n0.221423 0.461206 0.542786 O\n0.721423 0.461206 0.957214 O\n0.778577 0.538794 0.457214 O\n0.278577 0.538794 0.042786 O\n0.735764 0.472199 0.791053 O\n0.235764 0.472199 0.708947 O\n0.903754 0.649238 0.120514 O\n0.403754 0.649238 0.379486 O\n0.491672 0.680395 0.616254 O\n0.991672 0.680395 0.883746 O\n0.491672 0.819605 0.116254 O\n0.991672 0.819605 0.383746 O\n0.903754 0.850762 0.620514 O\n0.403754 0.850762 0.879486 O\n0.735764 0.027801 0.291053 O\n0.235764 0.027801 0.208947 O\n0.278577 0.961206 0.542786 O\n0.778577 0.961206 0.957214 O\n",
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}