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{
"id": "mp-1120820",
"created_at": "2022-09-04T14:46:20.690368Z",
"structure_string": "Li2 Fe4 O7\n1.0\n2.612554 -4.525076 0.000000\n2.612554 4.525076 0.000000\n0.000000 0.000000 6.643187\nLi Fe O\n2 4 7\ndirect\n0.333333 0.666667 0.000000 Li\n0.666667 0.333333 0.000000 Li\n0.000000 0.000000 0.273212 Fe\n0.000000 0.000000 0.726788 Fe\n0.333333 0.666667 0.500000 Fe\n0.666667 0.333333 0.500000 Fe\n0.000000 0.637235 0.320923 O\n0.000000 0.362765 0.679077 O\n0.000000 0.000000 0.000000 O\n0.362765 0.362765 0.320923 O\n0.637235 0.637235 0.679077 O\n0.362765 0.000000 0.679077 O\n0.637235 0.000000 0.320923 O\n",
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{
"id": "mp-1120819",
"created_at": "2022-09-04T14:45:22.538258Z",
"structure_string": "Na1 Co2 Bi1 O6\n1.0\n4.954537 -2.680043 0.000000\n4.954537 2.680043 0.000000\n3.504830 0.000000 4.409789\nNa Co Bi O\n1 2 1 6\ndirect\n0.282274 0.282274 0.282274 Na\n0.010270 0.010270 0.010270 Co\n0.510459 0.510459 0.510459 Co\n0.797827 0.797827 0.797827 Bi\n0.126667 0.737854 0.376793 O\n0.376793 0.126667 0.737854 O\n0.737854 0.376793 0.126667 O\n0.230075 0.664243 0.829339 O\n0.664243 0.829339 0.230075 O\n0.829339 0.230075 0.664243 O\n",
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"volume": 117.10963937583207,
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"formula_full": "Na1 Co2 Bi1 O6",
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"energy": -62.05686577,
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"updated_at": "2021-11-28T01:37:04.315000Z",
"spacegroup": 146
},
{
"id": "mp-1120818",
"created_at": "2022-09-04T14:42:53.290915Z",
"structure_string": "Na1 Ni2 Bi1 O6\n1.0\n4.603109 -2.664950 0.000000\n4.603109 2.664950 0.000000\n3.060247 0.000000 4.350340\nNa Ni Bi O\n1 2 1 6\ndirect\n0.269989 0.269989 0.269989 Na\n0.007022 0.007022 0.007022 Ni\n0.507056 0.507056 0.507056 Ni\n0.783249 0.783249 0.783249 Bi\n0.748430 0.343616 0.164887 O\n0.164887 0.748430 0.343616 O\n0.343616 0.164887 0.748430 O\n0.674499 0.837092 0.229959 O\n0.837092 0.229959 0.674499 O\n0.229959 0.674499 0.837092 O\n",
"nsites": 10,
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"elements": [
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"volume": 106.7317229647091,
"volume_molar": 6.427534592508028,
"formula_full": "Na1 Ni2 Bi1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -57.60526813,
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"updated_at": "2021-11-28T01:36:01.481000Z",
"spacegroup": 146
},
{
"id": "mp-1120817",
"created_at": "2022-09-04T14:43:21.294723Z",
"structure_string": "Li17 La12 Zr8 O48\n1.0\n-6.642934 6.642934 6.373344\n6.642934 -6.642934 6.373344\n6.642934 6.642934 -6.373344\nLi La Zr O\n17 12 8 48\ndirect\n0.500000 0.500000 0.000000 Li\n0.662794 0.402222 0.912046 Li\n0.150919 0.234266 0.244789 Li\n0.657561 0.398999 0.418212 Li\n0.156077 0.740066 0.254332 Li\n0.098255 0.843923 0.583988 Li\n0.601001 0.019212 0.258562 Li\n0.093871 0.849081 0.083348 Li\n0.597778 0.509824 0.260572 Li\n0.989477 0.906129 0.755211 Li\n0.490176 0.750748 0.087954 Li\n0.485733 0.901745 0.745668 Li\n0.980788 0.239350 0.581788 Li\n0.760650 0.342439 0.741438 Li\n0.259934 0.514267 0.416012 Li\n0.249252 0.337206 0.739428 Li\n0.765734 0.010523 0.916652 Li\n0.247010 0.247010 0.000000 La\n0.752990 0.752990 0.000000 La\n0.499839 0.999839 0.500000 La\n0.000161 0.500161 0.500000 La\n0.263797 0.875940 0.889150 La\n0.763119 0.873871 0.387573 La\n0.124060 0.013210 0.387857 La\n0.624454 0.236881 0.110752 La\n0.486298 0.375546 0.612427 La\n0.986790 0.374647 0.110850 La\n0.126129 0.513702 0.889248 La\n0.625353 0.736203 0.612143 La\n0.376681 0.129144 0.756785 Zr\n0.874451 0.123610 0.249964 Zr\n0.375514 0.125549 0.249159 Zr\n0.870856 0.627642 0.247537 Zr\n0.873645 0.624486 0.750036 Zr\n0.372358 0.619895 0.243215 Zr\n0.380105 0.623319 0.752463 Zr\n0.876390 0.126355 0.750841 Zr\n0.194661 0.026575 0.782794 O\n0.693264 0.912877 0.168905 O\n0.277263 0.945009 0.281945 O\n0.776750 0.494976 0.332947 O\n0.556197 0.223250 0.718225 O\n0.054991 0.336936 0.332254 O\n0.475641 0.306736 0.219613 O\n0.973425 0.756219 0.168086 O\n0.743972 0.524359 0.831095 O\n0.243781 0.411866 0.217206 O\n0.162028 0.443803 0.667053 O\n0.663064 0.995318 0.718055 O\n0.004682 0.722737 0.667746 O\n0.505024 0.837972 0.281775 O\n0.588134 0.805339 0.831914 O\n0.087123 0.256028 0.780387 O\n0.896719 0.445912 0.660779 O\n0.398579 0.739099 0.450337 O\n0.691768 0.643169 0.157834 O\n0.197645 0.036397 0.049708 O\n0.852064 0.802355 0.838753 O\n0.356831 0.514665 0.048599 O\n0.051758 0.601421 0.340520 O\n0.554088 0.214868 0.450807 O\n0.288762 0.948242 0.549663 O\n0.785132 0.235940 0.339221 O\n0.986689 0.147936 0.950292 O\n0.485335 0.533934 0.842166 O\n0.466066 0.308232 0.951401 O\n0.963603 0.013311 0.161247 O\n0.764060 0.103281 0.549193 O\n0.260901 0.711238 0.659480 O\n0.079276 0.709515 0.922301 O\n0.578433 0.658292 0.371582 O\n0.960049 0.829683 0.423735 O\n0.460270 0.036217 0.130322 O\n0.670052 0.539730 0.575947 O\n0.170317 0.594052 0.130366 O\n0.793149 0.421567 0.079859 O\n0.290485 0.212786 0.369761 O\n0.286710 0.206851 0.628418 O\n0.787214 0.156975 0.077699 O\n0.905895 0.329948 0.869678 O\n0.405948 0.536314 0.576265 O\n0.463686 0.039951 0.869634 O\n0.963783 0.094105 0.424053 O\n0.843025 0.920724 0.630239 O\n0.341708 0.713290 0.920141 O\n",
"nsites": 85,
"nelements": 4,
"elements": [
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"La",
"Zr",
"O"
],
"chemical_system": "La-Li-O-Zr",
"density": 4.8453288164042,
"density_atomic": 0.07555647690055017,
"volume": 1124.9862816112998,
"volume_molar": 7.970383224626171,
"formula_full": "Li17 La12 Zr8 O48",
"formula_reduced": "Li17La12Zr8O48",
"formula_anonymous": "A8B12C17D48",
"energy": -653.7601337,
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"updated_at": "2021-11-28T01:36:01.100000Z",
"spacegroup": 82
},
{
"id": "mp-1120816",
"created_at": "2022-09-04T14:40:06.505853Z",
"structure_string": "Cu4 Se2 S6\n1.0\n5.400324 3.169111 0.000000\n-5.400324 3.169111 0.000000\n0.000000 1.987174 6.910139\nCu Se S\n4 2 6\ndirect\n0.453133 0.596149 0.987546 Cu\n0.250523 0.743873 0.494004 Cu\n0.596149 0.453133 0.487546 Cu\n0.743873 0.250523 0.994004 Cu\n0.899205 0.114943 0.493000 Se\n0.114943 0.899205 0.993000 Se\n0.224867 0.088755 0.551348 S\n0.088755 0.224867 0.051348 S\n0.393330 0.862016 0.153699 S\n0.862016 0.393330 0.653699 S\n0.726212 0.541592 0.149402 S\n0.541592 0.726212 0.649402 S\n",
"nsites": 12,
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"elements": [
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"S"
],
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"density": 4.243918599434403,
"density_atomic": 0.05073494563441454,
"volume": 236.52336372782386,
"volume_molar": 11.86980824498028,
"formula_full": "Cu4 Se2 S6",
"formula_reduced": "Cu2SeS3",
"formula_anonymous": "AB2C3",
"energy": -51.52606816000001,
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"updated_at": "2021-11-28T01:34:54.909000Z",
"spacegroup": 9
},
{
"id": "mp-1120815",
"created_at": "2022-09-04T14:41:51.626255Z",
"structure_string": "Na1 Cr2 Bi1 O6\n1.0\n4.756842 -2.726645 0.000000\n4.756842 2.726645 0.000000\n3.193916 0.000000 4.456573\nNa Cr Bi O\n1 2 1 6\ndirect\n0.729397 0.729397 0.729397 Na\n0.989152 0.989152 0.989152 Cr\n0.491403 0.491403 0.491403 Cr\n0.212716 0.212716 0.212716 Bi\n0.672617 0.245873 0.830273 O\n0.245873 0.830273 0.672617 O\n0.830273 0.672617 0.245873 O\n0.168144 0.320184 0.774441 O\n0.774441 0.168144 0.320184 O\n0.320184 0.774441 0.168144 O\n",
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],
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"volume": 115.6054596552576,
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"spacegroup": 146
},
{
"id": "mp-1120814",
"created_at": "2022-09-04T14:47:40.072544Z",
"structure_string": "Na1 Mn2 Bi1 O6\n1.0\n4.726398 -2.724611 0.000000\n4.726398 2.724611 0.000000\n3.155751 0.000000 4.450121\nNa Mn Bi O\n1 2 1 6\ndirect\n0.730050 0.730050 0.730050 Na\n0.991545 0.991546 0.991546 Mn\n0.491897 0.491897 0.491897 Mn\n0.218563 0.218563 0.218563 Bi\n0.666060 0.250525 0.826148 O\n0.250525 0.826148 0.666060 O\n0.826148 0.666060 0.250525 O\n0.170197 0.319666 0.769547 O\n0.769547 0.170197 0.319666 O\n0.319666 0.769547 0.170197 O\n",
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"formula_full": "Na1 Mn2 Bi1 O6",
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{
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"structure_string": "Br32\n1.0\n0.000000 11.553357 16.012611\n7.047216 0.000000 16.012611\n7.047216 11.553357 0.000000\nBr\n32\ndirect\n0.327723 0.306405 0.263067 Br\n0.102804 0.263067 0.306405 Br\n0.263067 0.102804 0.327723 Br\n0.306405 0.327723 0.102804 Br\n0.922277 0.943595 0.986933 Br\n0.147196 0.986933 0.943595 Br\n0.986933 0.147196 0.922277 Br\n0.943595 0.922277 0.147196 Br\n0.337623 0.438763 0.412924 Br\n0.810690 0.412924 0.438763 Br\n0.412924 0.810690 0.337623 Br\n0.438763 0.337623 0.810690 Br\n0.912377 0.811237 0.837076 Br\n0.439310 0.837076 0.811237 Br\n0.837076 0.439310 0.912377 Br\n0.811237 0.912377 0.439310 Br\n0.498359 0.396418 0.342057 Br\n0.763166 0.342057 0.396418 Br\n0.342057 0.763166 0.498359 Br\n0.396418 0.498359 0.763166 Br\n0.751641 0.853582 0.907943 Br\n0.486834 0.907943 0.853582 Br\n0.907943 0.486834 0.751641 Br\n0.853582 0.751641 0.486834 Br\n0.505913 0.521978 0.074732 Br\n0.897378 0.074732 0.521978 Br\n0.074732 0.897378 0.505913 Br\n0.521978 0.505913 0.897378 Br\n0.744087 0.728022 0.175268 Br\n0.352622 0.175268 0.728022 Br\n0.175268 0.352622 0.744087 Br\n0.728022 0.744087 0.352622 Br\n",
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{
"id": "mp-1120811",
"created_at": "2022-09-04T14:48:15.216469Z",
"structure_string": "Ca16 O24\n1.0\n9.474120 0.000000 0.000000\n-3.770711 8.704306 0.000000\n-3.790944 -3.715847 7.863834\nCa O\n16 24\ndirect\n0.216212 0.466982 0.245473 Ca\n0.976138 0.751869 0.228770 Ca\n0.780881 0.532359 0.747083 Ca\n0.251795 0.231449 0.480165 Ca\n0.719279 0.969237 0.252951 Ca\n0.748176 0.769373 0.519297 Ca\n0.250462 0.733261 0.985016 Ca\n0.747335 0.267978 0.019659 Ca\n0.281072 0.026634 0.748726 Ca\n0.524930 0.248337 0.271677 Ca\n0.473836 0.752494 0.724521 Ca\n0.027010 0.250995 0.779729 Ca\n0.995336 0.494158 0.495652 Ca\n0.995632 0.998512 0.998493 Ca\n0.506440 0.504048 0.002970 Ca\n0.503619 0.002566 0.502109 Ca\n0.260248 0.240291 0.234755 O\n0.974980 0.004045 0.244882 O\n0.529418 0.021950 0.762593 O\n0.466458 0.722418 0.470415 O\n0.024789 0.763712 0.008931 O\n0.757493 0.519829 0.489011 O\n0.741842 0.732975 0.263940 O\n0.751382 0.504354 0.972738 O\n0.970366 0.232000 0.992708 O\n0.760592 0.227216 0.257728 O\n0.501284 0.741885 0.977979 O\n0.770077 0.030082 0.525863 O\n0.528222 0.272655 0.528061 O\n0.238559 0.976534 0.479669 O\n0.029320 0.000560 0.754963 O\n0.261297 0.264406 0.743090 O\n0.262415 0.505286 0.027343 O\n0.235981 0.763884 0.743789 O\n0.483671 0.255653 0.012437 O\n0.998863 0.476088 0.738934 O\n0.245435 0.482905 0.506126 O\n0.004782 0.525391 0.261560 O\n0.733791 0.756192 0.761386 O\n0.470584 0.979443 0.238810 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Ca16 O24",
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},
{
"id": "mp-1120810",
"created_at": "2022-09-04T14:45:28.273795Z",
"structure_string": "Dy4 Te6 Se2\n1.0\n8.176770 3.677932 0.000000\n-8.176770 3.677932 0.000000\n0.000000 0.424622 8.660593\nDy Te Se\n4 6 2\ndirect\n0.345656 0.471571 0.078245 Dy\n0.235730 0.763157 0.581749 Dy\n0.471571 0.345656 0.578245 Dy\n0.763157 0.235730 0.081749 Dy\n0.906129 0.734236 0.480684 Te\n0.734236 0.906129 0.980684 Te\n0.142548 0.570989 0.901088 Te\n0.570989 0.142548 0.401088 Te\n0.516534 0.313651 0.918709 Te\n0.313651 0.516534 0.418709 Te\n0.973878 0.131322 0.210526 Se\n0.131322 0.973878 0.710526 Se\n",
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"elements": [
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],
"chemical_system": "Dy-Se-Te",
"density": 5.016008481195077,
"density_atomic": 0.023036587374205223,
"volume": 520.9104892609558,
"volume_molar": 26.141635747416206,
"formula_full": "Dy4 Te6 Se2",
"formula_reduced": "Dy2Te3Se",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:37:13.282000Z",
"spacegroup": 9
},
{
"id": "mp-1120809",
"created_at": "2022-09-04T14:40:53.072785Z",
"structure_string": "Ti6 Zn6 Sn6 O24\n1.0\n4.656892 -8.065974 0.000000\n4.656892 8.065974 0.000000\n0.000000 0.000000 9.272463\nTi Zn Sn O\n6 6 6 24\ndirect\n0.691263 0.674355 0.926604 Ti\n0.983092 0.308737 0.926604 Ti\n0.325645 0.016908 0.926604 Ti\n0.308737 0.325645 0.426604 Ti\n0.016908 0.691263 0.426604 Ti\n0.674355 0.983092 0.426604 Ti\n0.023342 0.668244 0.049975 Zn\n0.644902 0.976658 0.049975 Zn\n0.331756 0.355098 0.049975 Zn\n0.976658 0.331756 0.549975 Zn\n0.355098 0.023342 0.549975 Zn\n0.668244 0.644902 0.549975 Zn\n0.000000 0.000000 0.670919 Sn\n0.000000 0.000000 0.170919 Sn\n0.666667 0.333333 0.831171 Sn\n0.333333 0.666667 0.331171 Sn\n0.333333 0.666667 0.795195 Sn\n0.666667 0.333333 0.295195 Sn\n0.885943 0.779737 0.033484 O\n0.893794 0.114057 0.033484 O\n0.220263 0.106206 0.033484 O\n0.114057 0.220263 0.533484 O\n0.106206 0.885943 0.533484 O\n0.779737 0.893794 0.533484 O\n0.563294 0.456485 0.986250 O\n0.893191 0.436706 0.986250 O\n0.543515 0.106809 0.986250 O\n0.436706 0.543515 0.486250 O\n0.106809 0.563294 0.486250 O\n0.456485 0.893191 0.486250 O\n0.560186 0.773243 0.924917 O\n0.213057 0.439814 0.924917 O\n0.226757 0.786943 0.924917 O\n0.439814 0.226757 0.424917 O\n0.786943 0.560186 0.424917 O\n0.773243 0.213057 0.424917 O\n0.101500 0.742329 0.247365 O\n0.640829 0.898500 0.247365 O\n0.257671 0.359171 0.247365 O\n0.898500 0.257671 0.747365 O\n0.359171 0.101500 0.747365 O\n0.742329 0.640829 0.747365 O\n",
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"elements": [
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"Sn",
"O"
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"chemical_system": "O-Sn-Ti-Zn",
"density": 4.233405867331294,
"density_atomic": 0.06029359810902504,
"volume": 696.5913681922598,
"volume_molar": 9.988026836797083,
"formula_full": "Ti6 Zn6 Sn6 O24",
"formula_reduced": "TiZnSnO4",
"formula_anonymous": "ABCD4",
"energy": -299.70151044,
"energy_per_atom": -7.135750248571428,
"energy_above_hull": null,
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"energy_uncorrected": -283.21351044,
"band_gap": 2.8448,
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"is_magnetic": false,
"total_magnetization": 0.0026531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.427000Z",
"spacegroup": 173
},
{
"id": "mp-1120808",
"created_at": "2022-09-04T14:41:46.326149Z",
"structure_string": "Ti4 Zn2 Sn4 O14\n1.0\n5.229127 4.497223 0.000000\n-5.229127 4.497223 0.000000\n0.000000 3.326572 8.648879\nTi Zn Sn O\n4 2 4 14\ndirect\n0.174378 0.597865 0.626890 Ti\n0.402135 0.825622 0.873110 Ti\n0.825622 0.402135 0.373110 Ti\n0.597865 0.174378 0.126890 Ti\n0.733926 0.266074 0.750000 Zn\n0.266074 0.733926 0.250000 Zn\n0.783885 0.776278 0.983683 Sn\n0.223722 0.216115 0.516317 Sn\n0.216115 0.223722 0.016317 Sn\n0.776278 0.783885 0.483683 Sn\n0.003545 0.768426 0.599482 O\n0.231574 0.996455 0.900518 O\n0.996455 0.231574 0.400518 O\n0.768426 0.003545 0.099482 O\n0.038842 0.327328 0.706326 O\n0.672672 0.961158 0.793674 O\n0.961158 0.672672 0.293674 O\n0.327328 0.038842 0.206326 O\n0.682543 0.426058 0.560376 O\n0.573942 0.317457 0.939624 O\n0.317457 0.573942 0.439624 O\n0.426058 0.682543 0.060376 O\n0.335314 0.664686 0.750000 O\n0.664686 0.335314 0.250000 O\n",
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"elements": [
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"Sn",
"O"
],
"chemical_system": "O-Sn-Ti-Zn",
"density": 4.168323621927537,
"density_atomic": 0.05899942947176022,
"volume": 406.78359460217285,
"volume_molar": 10.207116939804422,
"formula_full": "Ti4 Zn2 Sn4 O14",
"formula_reduced": "Ti2ZnSn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -179.96194194,
"energy_per_atom": -7.4984142475,
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"updated_at": "2021-11-28T01:35:25.081000Z",
"spacegroup": 15
}
]
}