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{
"id": "mp-1202487",
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"structure_string": "In4 H12 C8 O20\n1.0\n0.000000 0.000000 6.324762\n-6.436698 6.436698 3.162380\n-6.436698 -6.436698 3.162380\nIn H C O\n4 12 8 20\ndirect\n0.625000 0.896800 0.603200 In\n0.125000 0.103200 0.396800 In\n0.478200 0.396800 0.896800 In\n0.771800 0.603200 0.103200 In\n0.299575 0.676662 0.572628 H\n0.950425 0.927372 0.823338 H\n0.548865 0.323338 0.427372 H\n0.701135 0.072628 0.176662 H\n0.023763 0.427372 0.676662 H\n0.226237 0.823338 0.072628 H\n0.127797 0.572628 0.323338 H\n0.122203 0.176662 0.927372 H\n0.499810 0.875190 0.375190 H\n0.750190 0.124810 0.624810 H\n0.625000 0.624810 0.875190 H\n0.125000 0.375190 0.124810 H\n0.378300 0.634464 0.661344 C\n0.871700 0.838656 0.865536 C\n0.674108 0.365536 0.338656 C\n0.575892 0.161344 0.134464 C\n0.987236 0.338656 0.634464 C\n0.262764 0.865536 0.161344 C\n0.960357 0.661344 0.365536 C\n0.289643 0.134464 0.838656 C\n0.423230 0.951770 0.451770 O\n0.826770 0.048230 0.548230 O\n0.625000 0.548230 0.951770 O\n0.125000 0.451770 0.048230 O\n0.505134 0.697400 0.691232 O\n0.744866 0.808768 0.802600 O\n0.893766 0.302600 0.308768 O\n0.356234 0.191232 0.197400 O\n0.797466 0.308768 0.697400 O\n0.452534 0.802600 0.191232 O\n0.803634 0.691232 0.302600 O\n0.446366 0.197400 0.808768 O\n0.330698 0.521444 0.728575 O\n0.919302 0.771425 0.978556 O\n0.580718 0.478556 0.271425 O\n0.669282 0.228575 0.021444 O\n0.147858 0.271425 0.521444 O\n0.102142 0.978556 0.228575 O\n0.940727 0.728575 0.478556 O\n0.309273 0.021444 0.771425 O\n",
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"formula_full": "In4 H12 C8 O20",
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"updated_at": "2021-11-28T01:36:54.161000Z",
"spacegroup": 122
},
{
"id": "mp-25544",
"created_at": "2022-09-04T14:45:19.826713Z",
"structure_string": "K2 Mn2 O4\n1.0\n1.614809 6.486768 0.000000\n-1.614809 6.486768 0.000000\n0.000000 5.281099 6.641694\nK Mn O\n2 2 4\ndirect\n0.829484 0.829484 0.187723 K\n0.170516 0.170516 0.812277 K\n0.970612 0.970612 0.687484 Mn\n0.029388 0.029388 0.312516 Mn\n0.127621 0.127621 0.413198 O\n0.452300 0.452300 0.838378 O\n0.547700 0.547700 0.161622 O\n0.872379 0.872379 0.586802 O\n",
"nsites": 8,
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],
"chemical_system": "K-Mn-O",
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"volume": 139.14204602418803,
"volume_molar": 10.474162334900734,
"formula_full": "K2 Mn2 O4",
"formula_reduced": "KMnO2",
"formula_anonymous": "ABC2",
"energy": -54.01439049,
"energy_per_atom": -6.75179881125,
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"updated_at": "2021-11-28T01:37:00.783000Z",
"spacegroup": 12
},
{
"id": "mp-1517966",
"created_at": "2022-09-04T14:45:19.833251Z",
"structure_string": "Ba1 Ca1 Nd1 Mn1 O6\n1.0\n-0.000000 -4.205878 -4.205878\n4.205878 -0.000000 -4.205878\n4.205878 -4.205878 0.000000\nBa Ca Nd Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Nd\n0.000000 -0.000000 -0.000000 Mn\n0.772412 0.227588 0.227588 O\n0.227588 0.772412 0.772412 O\n0.772412 0.227588 0.772412 O\n0.227588 0.772412 0.227588 O\n0.772412 0.772412 0.227588 O\n0.227588 0.227588 0.772412 O\n",
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"elements": [
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],
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"density": 5.273825488824078,
"density_atomic": 0.06720475334859981,
"volume": 148.79899860845703,
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"formula_full": "Ba1 Ca1 Nd1 Mn1 O6",
"formula_reduced": "BaCaNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.1567741,
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},
{
"id": "mp-1187833",
"created_at": "2022-09-04T14:45:19.835645Z",
"structure_string": "Yb1 Gd1 Ag2\n1.0\n0.000000 3.661729 3.661729\n3.661729 0.000000 3.661729\n3.661729 3.661729 0.000000\nYb Gd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Gd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.233665637708791,
"density_atomic": 0.0407353448260186,
"volume": 98.19482361286182,
"volume_molar": 14.78357624250064,
"formula_full": "Yb1 Gd1 Ag2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:57.458000Z",
"spacegroup": 225
},
{
"id": "mp-865305",
"created_at": "2022-09-04T14:45:19.960674Z",
"structure_string": "U2 O4\n1.0\n5.138506 0.000000 0.000000\n0.000000 5.138506 0.000000\n0.000000 0.000000 3.590107\nU O\n2 4\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.308942 0.308942 0.000000 O\n0.691058 0.691058 0.000000 O\n0.191058 0.808942 0.500000 O\n0.808942 0.191058 0.500000 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-U",
"density": 9.460330262685051,
"density_atomic": 0.06329510459981895,
"volume": 94.7940608983078,
"volume_molar": 9.514386299027027,
"formula_full": "U2 O4",
"formula_reduced": "UO2",
"formula_anonymous": "AB2",
"energy": -64.12239092,
"energy_per_atom": -10.687065153333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:04.058000Z",
"spacegroup": 136
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{
"id": "mp-761869",
"created_at": "2022-09-04T14:45:19.845113Z",
"structure_string": "Sr9 Li9 La15 O36\n1.0\n10.783006 0.000000 0.000000\n0.000000 6.895852 0.000000\n0.000000 0.009826 13.526389\nSr Li La O\n9 9 15 36\ndirect\n0.000000 0.914761 0.218748 Sr\n0.333437 0.914050 0.217225 Sr\n0.666563 0.914050 0.217225 Sr\n0.000000 0.412106 0.280455 Sr\n0.666883 0.412759 0.279517 Sr\n0.333117 0.412759 0.279517 Sr\n0.160983 0.599102 0.718368 Sr\n0.500000 0.586913 0.725627 Sr\n0.839017 0.599102 0.718368 Sr\n0.165274 0.623993 0.136639 Li\n0.500000 0.623136 0.135413 Li\n0.834726 0.623993 0.136639 Li\n0.168009 0.122281 0.363796 Li\n0.500000 0.124189 0.363016 Li\n0.831991 0.122281 0.363796 Li\n0.338217 0.878307 0.631827 Li\n0.661783 0.878307 0.631827 Li\n0.000000 0.383560 0.869460 Li\n0.169257 0.245311 0.039328 La\n0.500000 0.241524 0.036034 La\n0.830743 0.245311 0.039328 La\n0.163990 0.739122 0.460525 La\n0.500000 0.743447 0.455869 La\n0.836010 0.739122 0.460525 La\n0.333961 0.255550 0.538717 La\n0.666039 0.255550 0.538717 La\n0.000000 0.237432 0.541226 La\n0.171236 0.094242 0.778565 La\n0.500000 0.106106 0.785048 La\n0.828764 0.094242 0.778565 La\n0.332755 0.731251 0.957755 La\n0.667245 0.731251 0.957755 La\n0.000000 0.754122 0.961819 La\n0.832907 0.868092 0.065462 O\n0.167093 0.868092 0.065462 O\n0.500000 0.862291 0.062640 O\n0.331414 0.486708 0.095776 O\n0.668586 0.486708 0.095776 O\n0.000000 0.486404 0.098603 O\n0.167195 0.182158 0.220683 O\n0.832805 0.182158 0.220683 O\n0.500000 0.183118 0.218757 O\n0.166292 0.682790 0.281478 O\n0.833708 0.682790 0.281478 O\n0.500000 0.682028 0.279033 O\n0.664643 0.989223 0.404610 O\n0.335357 0.989223 0.404610 O\n0.000000 0.989947 0.406639 O\n0.166973 0.363625 0.436869 O\n0.500000 0.370529 0.434243 O\n0.833027 0.363625 0.436869 O\n0.332372 0.631896 0.563990 O\n0.667628 0.631896 0.563990 O\n0.000000 0.608119 0.559851 O\n0.180271 0.024348 0.602866 O\n0.500000 0.010113 0.604674 O\n0.819729 0.024348 0.602866 O\n0.000000 0.307977 0.725791 O\n0.336173 0.302537 0.717072 O\n0.663827 0.302537 0.717072 O\n0.332602 0.834591 0.773897 O\n0.667398 0.834591 0.773897 O\n0.000000 0.838923 0.784437 O\n0.846776 0.517034 0.903045 O\n0.153224 0.517034 0.903045 O\n0.500000 0.529048 0.907490 O\n0.334764 0.114791 0.933136 O\n0.665236 0.114791 0.933136 O\n0.000000 0.136128 0.933879 O\n",
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],
"chemical_system": "La-Li-O-Sr",
"density": 5.795914405679237,
"density_atomic": 0.06860242045215866,
"volume": 1005.795415748029,
"volume_molar": 8.778321115068625,
"formula_full": "Sr9 Li9 La15 O36",
"formula_reduced": "Sr3Li3La5O12",
"formula_anonymous": "A3B3C5D12",
"energy": -510.45262754,
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{
"id": "mp-973342",
"created_at": "2022-09-04T14:45:19.847603Z",
"structure_string": "Sb1 Rh3\n1.0\n3.969658 0.000000 0.000000\n0.000000 3.969658 0.000000\n0.000000 0.000000 3.969658\nSb Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
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{
"id": "mp-766688",
"created_at": "2022-09-04T14:45:19.849367Z",
"structure_string": "Mn8 Si8 O26\n1.0\n7.103624 0.000000 0.000000\n1.177452 7.723083 0.000000\n1.028393 3.756139 9.288259\nMn Si O\n8 8 26\ndirect\n0.061120 0.198107 0.002827 Mn\n0.562702 0.202618 0.992108 Mn\n0.570092 0.559896 0.621409 Mn\n0.051302 0.574002 0.620398 Mn\n0.948698 0.425998 0.379602 Mn\n0.429908 0.440104 0.378591 Mn\n0.437298 0.797382 0.007892 Mn\n0.938880 0.801893 0.997173 Mn\n0.273007 0.578383 0.827261 Si\n0.719471 0.862728 0.714195 Si\n0.388520 0.140866 0.709608 Si\n0.940560 0.165478 0.710635 Si\n0.059440 0.834522 0.289365 Si\n0.611480 0.859134 0.290392 Si\n0.280529 0.137272 0.285805 Si\n0.726993 0.421617 0.172739 Si\n0.413352 0.090855 0.881349 O\n0.885314 0.112404 0.883206 O\n0.230085 0.709800 0.921526 O\n0.492879 0.462675 0.840451 O\n0.100229 0.446678 0.840375 O\n0.723596 0.772248 0.890544 O\n0.876043 0.384554 0.603724 O\n0.446233 0.345363 0.600285 O\n0.267749 0.688105 0.649656 O\n0.773031 0.712560 0.636684 O\n0.168666 0.137963 0.687423 O\n0.504947 0.969489 0.668475 O\n0.865080 0.023297 0.651674 O\n0.134920 0.976703 0.348326 O\n0.495053 0.030511 0.331525 O\n0.831334 0.862037 0.312577 O\n0.226969 0.287440 0.363316 O\n0.732251 0.311895 0.350344 O\n0.553767 0.654637 0.399715 O\n0.123957 0.615446 0.396276 O\n0.276404 0.227752 0.109456 O\n0.899771 0.553322 0.159625 O\n0.507121 0.537325 0.159549 O\n0.769915 0.290200 0.078474 O\n0.114686 0.887596 0.116794 O\n0.586648 0.909145 0.118651 O\n",
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"formula_full": "Mn8 Si8 O26",
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{
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"created_at": "2022-09-04T14:45:19.954973Z",
"structure_string": "Cd2 In1 Cu1 Te4\n1.0\n0.000000 0.000000 -6.461354\n6.461354 0.000000 0.000000\n3.230677 -6.444484 -3.230677\nCd In Cu Te\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.352231 0.882164 0.765604 Te\n0.647769 0.647769 0.234396 Te\n0.882164 0.352231 0.765604 Te\n0.117836 0.117836 0.234396 Te\n",
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"formula_full": "Cd2 In1 Cu1 Te4",
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"formula_anonymous": "ABC2D4",
"energy": -25.78463623,
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{
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},
{
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P\n0.146028 0.394148 0.191848 P\n0.711105 0.795822 0.288636 P\n0.211105 0.204178 0.288636 P\n0.307339 0.578659 0.722930 P\n0.807339 0.421341 0.722930 P\n0.462480 0.810388 0.943529 P\n0.962480 0.189612 0.943529 P\n0.112435 0.722564 0.702179 P\n0.612435 0.277436 0.702179 P\n0.911998 0.924961 0.274918 P\n0.411998 0.075039 0.274918 P\n0.697074 0.300783 0.386088 P\n0.197074 0.699217 0.386088 P\n0.259523 0.942209 0.925715 P\n0.759523 0.057791 0.925715 P\n0.893273 0.440461 0.406634 P\n0.393273 0.559539 0.406634 P\n0.851989 0.077487 0.608277 P\n0.351989 0.922513 0.608277 P\n0.973455 0.689430 0.050668 P\n0.473455 0.310570 0.050668 P\n0.697167 0.102364 0.474510 P\n0.197167 0.897636 0.474510 P\n0.045102 0.223801 0.627611 P\n0.545102 0.776199 0.627611 P\n0.467257 0.613881 0.854980 P\n0.967257 0.386119 0.854980 P\n0.092708 0.913705 0.798667 P\n0.592708 0.086295 0.798667 P\n0.767594 0.563519 0.064200 P\n0.267594 0.436481 0.064200 P\n0.028060 0.882802 0.143298 P\n0.528060 0.117198 0.143298 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O\n0.942709 0.447224 0.921837 O\n0.729796 0.038817 0.410609 O\n0.229796 0.961183 0.410609 O\n0.923588 0.180976 0.641611 O\n0.423588 0.819024 0.641611 O\n0.819470 0.534728 0.384095 O\n0.319470 0.465272 0.384095 O\n0.142149 0.797824 0.774993 O\n0.642149 0.202176 0.774993 O\n0.113744 0.129239 0.608070 O\n0.613744 0.870761 0.608070 O\n0.234661 0.680829 0.689201 O\n0.734661 0.319171 0.689201 O\n0.842846 0.820029 0.297569 O\n0.342846 0.179971 0.297569 O\n0.758463 0.060535 0.652010 O\n0.258463 0.939465 0.652010 O\n0.608178 0.057229 0.514965 O\n0.108178 0.942771 0.514965 O\n0.656699 0.224039 0.448976 O\n0.156699 0.775961 0.448976 O\n0.830808 0.461920 0.050845 O\n0.330808 0.538080 0.050845 O\n0.400618 0.561098 0.679303 O\n0.900618 0.438902 0.679303 O\n0.008853 0.889966 0.850213 O\n0.508853 0.110034 0.850213 O\n0.202990 0.966285 0.844291 O\n0.702990 0.033715 0.844291 O\n0.044834 0.628743 0.724236 O\n0.544834 0.371257 0.724236 O\n0.743715 0.556658 0.148394 O\n0.243715 0.443342 0.148394 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},
{
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"structure_string": "Mn8 P4 O16 F4\n1.0\n3.300702 6.812219 0.000000\n-3.300702 6.812219 0.000000\n0.000000 5.143488 8.856594\nMn P O F\n8 4 16 4\ndirect\n0.211159 0.676988 0.995035 Mn\n0.323012 0.788841 0.504965 Mn\n0.788841 0.323012 0.004965 Mn\n0.676988 0.211159 0.495035 Mn\n0.051234 0.260123 0.648882 Mn\n0.739877 0.948766 0.851118 Mn\n0.948766 0.739877 0.351118 Mn\n0.260123 0.051234 0.148882 Mn\n0.229755 0.418253 0.806245 P\n0.581747 0.770245 0.693755 P\n0.770245 0.581747 0.193755 P\n0.418253 0.229755 0.306245 P\n0.774596 0.612338 0.582876 O\n0.387662 0.225404 0.917124 O\n0.225404 0.387662 0.417124 O\n0.612338 0.774596 0.082876 O\n0.934430 0.644575 0.187775 O\n0.355425 0.065570 0.312225 O\n0.065570 0.355425 0.812225 O\n0.644575 0.934430 0.687775 O\n0.621493 0.548375 0.357598 O\n0.451625 0.378507 0.142402 O\n0.378507 0.451625 0.642402 O\n0.548375 0.621493 0.857598 O\n0.914037 0.350761 0.145165 O\n0.649239 0.085963 0.354835 O\n0.085963 0.649239 0.854835 O\n0.350761 0.914037 0.645165 O\n0.082608 0.889283 0.391982 F\n0.110717 0.917392 0.108018 F\n0.917392 0.110717 0.608018 F\n0.889283 0.082608 0.891982 F\n",
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}
]
}