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{
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{
"id": "mp-998",
"created_at": "2022-09-04T14:46:18.319816Z",
"structure_string": "Al4 Cu2\n1.0\n-3.039901 3.039901 2.409322\n3.039901 -3.039901 2.409322\n3.039901 3.039901 -2.409322\nAl Cu\n4 2\ndirect\n0.157611 0.657611 0.815223 Al\n0.342389 0.157611 0.500000 Al\n0.657611 0.842389 0.500000 Al\n0.842389 0.342389 0.184777 Al\n0.250000 0.250000 0.000000 Cu\n0.750000 0.750000 0.000000 Cu\n",
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"elements": [
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],
"chemical_system": "Al-Cu",
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"formula_full": "Al4 Cu2",
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},
{
"id": "mp-1197815",
"created_at": "2022-09-04T14:43:19.062146Z",
"structure_string": "Pt4 C16 I16 N4\n1.0\n-6.039126 6.884681 8.154581\n6.039126 -6.884681 8.154581\n6.039126 6.884681 -8.154581\nPt C I N\n4 16 16 4\ndirect\n0.207929 0.328392 0.620463 Pt\n0.707929 0.587466 0.379537 Pt\n0.278865 0.711099 0.932234 Pt\n0.778865 0.346631 0.067766 Pt\n0.513214 0.048399 0.253049 C\n0.795350 0.260165 0.746951 C\n0.295350 0.048399 0.035185 C\n0.013214 0.260165 0.964815 C\n0.756499 0.241966 0.627020 C\n0.614946 0.129479 0.372980 C\n0.114946 0.241966 0.985467 C\n0.256499 0.129479 0.014533 C\n0.361392 0.826977 0.581141 C\n0.245837 0.780252 0.418859 C\n0.745837 0.826977 0.965585 C\n0.861392 0.780252 0.034415 C\n0.272066 0.709270 0.538976 C\n0.170294 0.733090 0.461024 C\n0.670294 0.709270 0.937204 C\n0.772066 0.733090 0.062796 C\n0.140210 0.465481 0.825272 I\n0.640210 0.314938 0.174728 I\n0.354780 0.593594 0.738813 I\n0.854780 0.615967 0.261187 I\n0.058016 0.092152 0.534135 I\n0.558016 0.523881 0.465865 I\n0.271591 0.189848 0.418257 I\n0.771591 0.853333 0.581743 I\n0.410356 0.323167 0.802362 I\n0.520805 0.607994 0.197638 I\n0.020805 0.323167 0.412810 I\n0.910356 0.607994 0.587190 I\n0.193701 0.809015 0.115315 I\n0.693701 0.078386 0.884685 I\n0.415485 0.954293 0.038808 I\n0.915485 0.376677 0.961192 I\n0.712324 0.212324 0.500000 N\n0.212324 0.212324 0.000000 N\n0.368540 0.868540 0.500000 N\n0.868540 0.868540 0.000000 N\n",
"nsites": 40,
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"volume": 1356.1869318433473,
"volume_molar": 20.41787150108291,
"formula_full": "Pt4 C16 I16 N4",
"formula_reduced": "PtC4I4N",
"formula_anonymous": "ABC4D4",
"energy": -196.92710231,
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"updated_at": "2021-11-28T01:36:16.171000Z",
"spacegroup": 46
},
{
"id": "mp-754202",
"created_at": "2022-09-04T14:46:22.930045Z",
"structure_string": "Cs2 Cl2 O6\n1.0\n4.726173 0.000000 0.000000\n0.000000 6.573452 0.000000\n0.000000 0.000000 6.812806\nCs Cl O\n2 2 6\ndirect\n0.002696 0.000000 0.488539 Cs\n0.997304 0.500000 0.988539 Cs\n0.469271 0.000000 0.029976 Cl\n0.530729 0.500000 0.529976 Cl\n0.520356 0.815716 0.157367 O\n0.520356 0.184284 0.157367 O\n0.843288 0.500000 0.479754 O\n0.479644 0.684284 0.657367 O\n0.479644 0.315716 0.657367 O\n0.156712 0.000000 0.979754 O\n",
"nsites": 10,
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"elements": [
"Cs",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O",
"density": 3.394847047597858,
"density_atomic": 0.04724663329468405,
"volume": 211.65529271955867,
"volume_molar": 12.746179653561857,
"formula_full": "Cs2 Cl2 O6",
"formula_reduced": "CsClO3",
"formula_anonymous": "ABC3",
"energy": -46.6767155,
"energy_per_atom": -4.66767155,
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"band_gap": 5.3706000000000005,
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"updated_at": "2021-11-28T01:37:30.110000Z",
"spacegroup": 31
},
{
"id": "mp-676011",
"created_at": "2022-09-04T14:47:08.974766Z",
"structure_string": "Si8\n1.0\n4.934894 0.000000 0.000000\n-2.219485 4.913732 0.000000\n-2.418904 -1.422197 6.562460\nSi\n8\ndirect\n0.712803 0.047647 0.840919 Si\n0.589842 0.100007 0.255310 Si\n0.461939 0.579635 0.673823 Si\n0.173705 0.267649 0.146928 Si\n0.233739 0.141020 0.760307 Si\n0.079059 0.554145 0.356122 Si\n0.729109 0.334653 0.593695 Si\n0.074661 0.990390 0.395186 Si\n",
"nsites": 8,
"nelements": 1,
"elements": [
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],
"chemical_system": "Si",
"density": 2.344581212497035,
"density_atomic": 0.05027290982816036,
"volume": 159.13142937906494,
"volume_molar": 11.978898338259107,
"formula_full": "Si8",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -39.82626166,
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"updated_at": "2021-11-28T01:37:58.290000Z",
"spacegroup": 1
},
{
"id": "mp-706243",
"created_at": "2022-09-04T14:43:08.588099Z",
"structure_string": "Al8 Si12 H32 N8 O40\n1.0\n6.598444 0.000000 0.000000\n0.000000 12.995866 0.000000\n0.000000 0.168644 13.005297\nAl Si H N O\n8 12 32 8 40\ndirect\n0.882059 0.617780 0.688386 Al\n0.382059 0.382220 0.311614 Al\n0.880254 0.877378 0.808359 Al\n0.380254 0.122622 0.191641 Al\n0.133078 0.686855 0.117676 Al\n0.633078 0.313145 0.882324 Al\n0.132845 0.809411 0.377510 Al\n0.632845 0.190589 0.622490 Al\n0.496460 0.742306 0.739895 Si\n0.996460 0.257694 0.260105 Si\n0.747393 0.757143 0.240520 Si\n0.247393 0.242857 0.759480 Si\n0.873193 0.381976 0.691889 Si\n0.373193 0.618024 0.308111 Si\n0.874923 0.114590 0.813669 Si\n0.374923 0.885410 0.186331 Si\n0.121774 0.688563 0.880189 Si\n0.621774 0.311437 0.119811 Si\n0.125033 0.813294 0.614663 Si\n0.625033 0.186706 0.385337 Si\n0.275750 0.468584 0.611724 H\n0.775750 0.531416 0.388276 H\n0.480230 0.547850 0.619826 H\n0.980230 0.452150 0.380174 H\n0.409592 0.498015 0.503256 H\n0.909592 0.501985 0.496744 H\n0.512614 0.419741 0.594979 H\n0.012614 0.580259 0.405021 H\n0.730209 0.095085 0.085802 H\n0.230209 0.904915 0.914198 H\n0.970014 0.062553 0.116112 H\n0.470014 0.937447 0.883888 H\n0.785210 0.971368 0.121522 H\n0.285210 0.028632 0.878478 H\n0.862033 0.017435 0.004675 H\n0.362033 0.982565 0.995325 H\n0.729919 0.884839 0.431817 H\n0.229919 0.115161 0.568183 H\n0.487735 0.915714 0.410500 H\n0.987735 0.084286 0.589500 H\n0.629500 0.995918 0.483789 H\n0.129500 0.004082 0.516211 H\n0.559842 0.877798 0.530530 H\n0.059842 0.122202 0.469470 H\n0.723230 0.622761 0.055595 H\n0.223230 0.377239 0.944405 H\n0.745003 0.599701 0.927068 H\n0.245003 0.400299 0.072932 H\n0.512638 0.613835 0.980757 H\n0.012638 0.386165 0.019243 H\n0.650483 0.505911 0.005259 H\n0.150483 0.494089 0.994741 H\n0.418219 0.483691 0.582827 N\n0.918219 0.516309 0.417173 N\n0.838962 0.035601 0.082187 N\n0.338962 0.964399 0.917813 N\n0.603754 0.918487 0.465595 N\n0.103754 0.081513 0.534405 N\n0.657055 0.585933 0.992607 N\n0.157055 0.414067 0.007393 N\n0.637504 0.821970 0.803770 O\n0.137504 0.178030 0.196230 O\n0.622467 0.652481 0.680491 O\n0.122467 0.347519 0.319509 O\n0.874155 0.691525 0.155567 O\n0.374155 0.308475 0.844433 O\n0.886604 0.813608 0.326377 O\n0.386604 0.186392 0.673623 O\n0.916821 0.493786 0.635830 O\n0.416821 0.506214 0.364170 O\n0.864317 0.999500 0.866183 O\n0.364317 0.000500 0.133817 O\n0.152125 0.633244 0.993247 O\n0.652125 0.366756 0.006753 O\n0.131850 0.866448 0.499552 O\n0.631850 0.133552 0.500448 O\n0.950572 0.622932 0.819381 O\n0.450572 0.377068 0.180619 O\n0.994033 0.888616 0.687535 O\n0.494033 0.111384 0.312465 O\n0.735625 0.189685 0.881550 O\n0.235625 0.810315 0.118450 O\n0.714234 0.319872 0.618715 O\n0.214234 0.680128 0.381285 O\n0.777866 0.396971 0.805531 O\n0.277866 0.603029 0.194469 O\n0.807972 0.114898 0.692651 O\n0.307972 0.885102 0.307349 O\n0.049831 0.808458 0.890378 O\n0.549831 0.191542 0.109622 O\n0.034444 0.697569 0.612252 O\n0.534444 0.302431 0.387748 O\n0.093216 0.321382 0.697353 O\n0.593216 0.678618 0.302647 O\n0.117502 0.151212 0.820252 O\n0.617502 0.848788 0.179748 O\n0.365993 0.809469 0.653988 O\n0.865993 0.190531 0.346012 O\n0.343466 0.683250 0.821949 O\n0.843466 0.316750 0.178051 O\n",
"nsites": 100,
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"elements": [
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"H",
"N",
"O"
],
"chemical_system": "Al-H-N-O-Si",
"density": 1.9909762775807256,
"density_atomic": 0.0896670672512571,
"volume": 1115.236653383442,
"volume_molar": 6.716112107386417,
"formula_full": "Al8 Si12 H32 N8 O40",
"formula_reduced": "Al2Si3H8(NO5)2",
"formula_anonymous": "A2B2C3D8E10",
"energy": -688.1981609500001,
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"updated_at": "2021-11-28T01:36:08.792000Z",
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{
"id": "mp-1192409",
"created_at": "2022-09-04T14:43:51.881192Z",
"structure_string": "Rb4 Sn12 As12\n1.0\n0.000000 -4.186493 0.000000\n-10.531583 0.000000 0.000000\n0.000000 0.000000 -20.004360\nRb Sn As\n4 12 12\ndirect\n0.750000 0.288125 0.959928 Rb\n0.750000 0.788126 0.540072 Rb\n0.250000 0.711874 0.040072 Rb\n0.250000 0.211874 0.459928 Rb\n0.750000 0.180934 0.651725 Sn\n0.750000 0.680934 0.848275 Sn\n0.250000 0.819066 0.348275 Sn\n0.250000 0.319066 0.151725 Sn\n0.750000 0.101923 0.258633 Sn\n0.750000 0.601923 0.241367 Sn\n0.250000 0.898077 0.741367 Sn\n0.250000 0.398077 0.758633 Sn\n0.750000 0.978503 0.124321 Sn\n0.750000 0.478503 0.375679 Sn\n0.250000 0.021497 0.875679 Sn\n0.250000 0.521497 0.624321 Sn\n0.750000 0.472713 0.123986 As\n0.750000 0.972713 0.376014 As\n0.250000 0.527287 0.876014 As\n0.250000 0.027287 0.623986 As\n0.750000 0.380735 0.572093 As\n0.750000 0.880735 0.927907 As\n0.250000 0.619265 0.427907 As\n0.250000 0.119265 0.072093 As\n0.750000 0.237089 0.781459 As\n0.750000 0.737089 0.718541 As\n0.250000 0.762911 0.218541 As\n0.250000 0.262911 0.281459 As\n",
"nsites": 28,
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"elements": [
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"As"
],
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"volume": 882.0002043058765,
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"formula_full": "Rb4 Sn12 As12",
"formula_reduced": "Rb(SnAs)3",
"formula_anonymous": "AB3C3",
"energy": -115.05782391,
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"spacegroup": 62
},
{
"id": "mp-559186",
"created_at": "2022-09-04T14:41:50.378931Z",
"structure_string": "Ba4 Bi4 B4 O16\n1.0\n5.202348 0.000000 0.000000\n0.000000 8.816725 0.000000\n0.000000 0.000000 9.863754\nBa Bi B O\n4 4 4 16\ndirect\n0.250000 0.008380 0.816962 Ba\n0.750000 0.491620 0.316962 Ba\n0.750000 0.991620 0.183038 Ba\n0.250000 0.508380 0.683038 Ba\n0.750000 0.304909 0.938724 Bi\n0.250000 0.695091 0.061276 Bi\n0.250000 0.195091 0.438724 Bi\n0.750000 0.804909 0.561276 Bi\n0.750000 0.199933 0.556145 B\n0.250000 0.800067 0.443855 B\n0.250000 0.300067 0.056145 B\n0.750000 0.699933 0.943855 B\n0.986530 0.706358 0.877260 O\n0.250000 0.811897 0.585408 O\n0.013470 0.793642 0.377260 O\n0.513470 0.706358 0.877260 O\n0.486530 0.793642 0.377260 O\n0.750000 0.574561 0.583873 O\n0.750000 0.688103 0.085408 O\n0.750000 0.188103 0.414592 O\n0.013470 0.293642 0.122740 O\n0.513470 0.206358 0.622740 O\n0.750000 0.074561 0.916127 O\n0.250000 0.925439 0.083873 O\n0.986530 0.206358 0.622740 O\n0.250000 0.425439 0.416127 O\n0.486530 0.293642 0.122740 O\n0.250000 0.311897 0.914592 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.182468376964518,
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"volume": 452.4274299086083,
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"formula_full": "Ba4 Bi4 B4 O16",
"formula_reduced": "BaBiBO4",
"formula_anonymous": "ABCD4",
"energy": -202.23171006,
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{
"id": "mp-1068977",
"created_at": "2022-09-04T14:44:09.350869Z",
"structure_string": "K2 Pd1 C2\n1.0\n2.593010 -4.491226 0.000000\n2.593010 4.491226 0.000000\n0.000000 0.000000 5.296060\nK Pd C\n2 1 2\ndirect\n0.666667 0.333333 0.721655 K\n0.333333 0.666667 0.278345 K\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.619790 C\n0.000000 0.000000 0.380210 C\n",
"nsites": 5,
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{
"id": "mp-28983",
"created_at": "2022-09-04T14:41:11.698468Z",
"structure_string": "Pd2 Pb4 Br12\n1.0\n6.932770 0.000000 0.000000\n0.000000 8.383326 0.000000\n0.000000 0.121310 9.798990\nPd Pb Br\n2 4 12\ndirect\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.958477 0.378719 0.282565 Pb\n0.458477 0.121281 0.717435 Pb\n0.041523 0.621281 0.717435 Pb\n0.541523 0.878719 0.282565 Pb\n0.656126 0.167558 0.443325 Br\n0.156126 0.332442 0.556675 Br\n0.343874 0.832442 0.556675 Br\n0.843874 0.667558 0.443325 Br\n0.704004 0.145214 0.065418 Br\n0.204004 0.354786 0.934582 Br\n0.373414 0.527307 0.235579 Br\n0.873414 0.972693 0.764421 Br\n0.626586 0.472693 0.764421 Br\n0.126586 0.027307 0.235579 Br\n0.795996 0.645214 0.065418 Br\n0.295996 0.854786 0.934582 Br\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Br-Pb-Pd",
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{
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{
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"structure_string": "Na4 S2 O8\n1.0\n2.855140 -4.530250 0.000000\n2.855140 4.530250 0.000000\n0.000000 0.000000 7.027485\nNa S O\n4 2 8\ndirect\n0.185157 0.814843 0.750000 Na\n0.814843 0.185157 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.848432 0.151568 0.750000 S\n0.151568 0.848432 0.250000 S\n0.246178 0.753822 0.077708 O\n0.753822 0.246178 0.577708 O\n0.753822 0.246178 0.922292 O\n0.246178 0.753822 0.422292 O\n0.159085 0.267703 0.750000 O\n0.840915 0.732297 0.250000 O\n0.732297 0.840915 0.750000 O\n0.267703 0.159085 0.250000 O\n",
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}