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{
"id": "mp-1208002",
"created_at": "2022-09-04T14:42:43.130525Z",
"structure_string": "Tm8 Ir2\n1.0\n-5.365442 -5.365442 0.000000\n-5.365442 0.000000 -5.365442\n0.000000 -5.365442 -5.365442\nTm Ir\n8 2\ndirect\n0.611538 0.611538 0.611538 Tm\n0.165387 0.611538 0.611538 Tm\n0.611538 0.165387 0.611538 Tm\n0.584613 0.138462 0.138462 Tm\n0.138462 0.138462 0.138462 Tm\n0.611538 0.611538 0.165387 Tm\n0.138462 0.584613 0.138462 Tm\n0.138462 0.138462 0.584613 Tm\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
"id": "mp-1094964",
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"structure_string": "Hf1 Mg1\n1.0\n3.115068 0.000000 0.000000\n0.000000 3.115068 0.000000\n0.000000 0.000000 4.464740\nHf Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Mg\n",
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"spacegroup": 123
},
{
"id": "mp-1183698",
"created_at": "2022-09-04T14:42:43.145847Z",
"structure_string": "Co3 Ir1\n1.0\n3.582561 0.000000 0.000000\n0.000000 3.582561 0.000000\n0.000000 0.000000 3.582561\nCo Ir\n3 1\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Ir\n",
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"density": 13.326441629423543,
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"formula_full": "Co3 Ir1",
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"updated_at": "2021-11-28T01:35:59.191000Z",
"spacegroup": 221
},
{
"id": "mp-1194143",
"created_at": "2022-09-04T14:42:43.241589Z",
"structure_string": "Sc22 Ru8\n1.0\n0.000000 6.698234 6.698234\n6.698234 0.000000 6.698234\n6.698234 6.698234 0.000000\nSc Ru\n22 8\ndirect\n0.802049 0.802049 0.197951 Sc\n0.197951 0.802049 0.197951 Sc\n0.802049 0.197951 0.197951 Sc\n0.197951 0.197951 0.802049 Sc\n0.802049 0.197951 0.802049 Sc\n0.197951 0.802049 0.802049 Sc\n0.616531 0.616531 0.150408 Sc\n0.616531 0.150408 0.616531 Sc\n0.150408 0.616531 0.616531 Sc\n0.616531 0.616531 0.616531 Sc\n0.383469 0.383469 0.849592 Sc\n0.383469 0.849592 0.383469 Sc\n0.849592 0.383469 0.383469 Sc\n0.383469 0.383469 0.383469 Sc\n0.843006 0.843006 0.470981 Sc\n0.843006 0.470981 0.843006 Sc\n0.470981 0.843006 0.843006 Sc\n0.843006 0.843006 0.843006 Sc\n0.156994 0.156994 0.529019 Sc\n0.156994 0.529019 0.156994 Sc\n0.529019 0.156994 0.156994 Sc\n0.156994 0.156994 0.156994 Sc\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.9662527049022405,
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"volume": 601.0504709229758,
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"formula_full": "Sc22 Ru8",
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"formula_anonymous": "A4B11",
"energy": -225.64434759,
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"spacegroup": 225
},
{
"id": "mp-570804",
"created_at": "2022-09-04T14:41:44.740087Z",
"structure_string": "Si13 C13\n1.0\n3.085402 -0.005619 32.758800\n1.534446 2.676791 32.758800\n-0.009718 -0.005619 32.903778\nSi C\n13 13\ndirect\n0.615365 0.615365 0.615365 Si\n0.153830 0.153830 0.153830 Si\n0.923071 0.923071 0.923071 Si\n0.769217 0.769217 0.769217 Si\n0.717913 0.717913 0.717913 Si\n0.076902 0.076902 0.076902 Si\n0.358961 0.358961 0.358961 Si\n0.999980 0.999980 0.999980 Si\n0.307655 0.307655 0.307655 Si\n0.461505 0.461505 0.461505 Si\n0.230756 0.230756 0.230756 Si\n0.871763 0.871763 0.871763 Si\n0.512810 0.512810 0.512810 Si\n0.532067 0.532067 0.532067 C\n0.326904 0.326904 0.326904 C\n0.173142 0.173142 0.173142 C\n0.891011 0.891011 0.891011 C\n0.096221 0.096221 0.096221 C\n0.942329 0.942329 0.942329 C\n0.019296 0.019296 0.019296 C\n0.480753 0.480753 0.480753 C\n0.634618 0.634618 0.634618 C\n0.788478 0.788478 0.788478 C\n0.250069 0.250069 0.250069 C\n0.378216 0.378216 0.378216 C\n0.737158 0.737158 0.737158 C\n",
"nsites": 26,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "C-Si",
"density": 3.16851133259096,
"density_atomic": 0.09517720507734898,
"volume": 273.1746533097943,
"volume_molar": 6.32729313190685,
"formula_full": "Si13 C13",
"formula_reduced": "SiC",
"formula_anonymous": "AB",
"energy": -194.97587803,
"energy_per_atom": -7.499072231923076,
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"updated_at": "2021-11-28T01:35:27.018000Z",
"spacegroup": 160
},
{
"id": "mp-733790",
"created_at": "2022-09-04T14:41:30.822822Z",
"structure_string": "Si24 O48\n1.0\n-8.735479 0.000000 0.000000\n4.367195 7.633457 0.000000\n-0.001410 -0.450029 -16.715471\nSi O\n24 48\ndirect\n0.687230 0.612595 0.835247 Si\n0.332033 0.935692 0.816732 Si\n0.004833 0.295508 0.849137 Si\n0.022012 0.631263 0.914224 Si\n0.660576 0.940894 0.888461 Si\n0.344828 0.273170 0.886465 Si\n0.637058 0.612727 0.648092 Si\n0.949353 0.599699 0.565281 Si\n0.282742 0.933380 0.629482 Si\n0.643035 0.956891 0.591926 Si\n0.955673 0.296521 0.661467 Si\n0.282853 0.283822 0.593709 Si\n0.996194 0.596120 0.378008 Si\n0.691299 0.954789 0.404395 Si\n0.332527 0.283232 0.406480 Si\n0.662256 0.612083 0.332098 Si\n0.347628 0.953459 0.350438 Si\n0.008498 0.266420 0.318273 Si\n0.614467 0.615396 0.145165 Si\n0.970073 0.627634 0.101940 Si\n0.300560 0.959309 0.162739 Si\n0.609667 0.940548 0.075559 Si\n0.959200 0.268378 0.130993 Si\n0.296185 0.272835 0.073293 Si\n0.491627 0.473494 0.866544 O\n0.171584 0.809554 0.874306 O\n0.818880 0.141987 0.882627 O\n0.830604 0.567311 0.872743 O\n0.068825 0.474157 0.903195 O\n0.498987 0.903193 0.827481 O\n0.734764 0.809530 0.863897 O\n0.152564 0.235348 0.855278 O\n0.394762 0.139489 0.839908 O\n0.695696 0.599518 0.738530 O\n0.263876 0.891576 0.724311 O\n0.980920 0.335140 0.757082 O\n0.754056 0.569687 0.585362 O\n0.429299 0.471442 0.633194 O\n0.995648 0.476130 0.618907 O\n0.435380 0.900783 0.590807 O\n0.096417 0.803908 0.583858 O\n0.670243 0.809128 0.635738 O\n0.090582 0.232241 0.629220 O\n0.754133 0.142193 0.641675 O\n0.332674 0.135166 0.616636 O\n0.950521 0.549335 0.471480 O\n0.714162 0.978714 0.500910 O\n0.275838 0.298261 0.497363 O\n0.820463 0.565048 0.329774 O\n0.063263 0.469611 0.337787 O\n0.489902 0.896453 0.378060 O\n0.737671 0.805296 0.374151 O\n0.166252 0.231340 0.346381 O\n0.387764 0.131777 0.399657 O\n0.498636 0.470899 0.383955 O\n0.150728 0.798422 0.370887 O\n0.827035 0.140207 0.364714 O\n0.593773 0.609655 0.241669 O\n0.366582 0.990759 0.255311 O\n0.977644 0.223229 0.222905 O\n0.764898 0.567830 0.118491 O\n0.426716 0.473930 0.104172 O\n0.006847 0.471161 0.126470 O\n0.419939 0.901384 0.109690 O\n0.095373 0.803016 0.156222 O\n0.668395 0.810046 0.115372 O\n0.093399 0.234280 0.075479 O\n0.758684 0.142182 0.097796 O\n0.321290 0.141553 0.131390 O\n0.015167 0.673616 0.008522 O\n0.587742 0.907058 0.979379 O\n0.342616 0.243199 0.982212 O\n",
"nsites": 72,
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"elements": [
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],
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"density": 2.1482990633673347,
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"volume": 1114.6194211853579,
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"formula_full": "Si24 O48",
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"energy": -602.7424462900001,
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"spacegroup": 1
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{
"id": "mp-2661",
"created_at": "2022-09-04T14:41:55.185060Z",
"structure_string": "Sr2 Si2\n1.0\n2.414988 -5.652197 0.000000\n2.414988 5.652197 0.000000\n0.000000 0.000000 4.077626\nSr Si\n2 2\ndirect\n0.361339 0.638661 0.250000 Sr\n0.638661 0.361339 0.750000 Sr\n0.063489 0.936511 0.250000 Si\n0.936511 0.063489 0.750000 Si\n",
"nsites": 4,
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"density": 3.451941632505662,
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"volume": 111.31909135498462,
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"formula_full": "Sr2 Si2",
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{
"id": "mp-1202778",
"created_at": "2022-09-04T14:41:55.995020Z",
"structure_string": "K6 Cd32\n1.0\n9.492957 0.000000 0.000000\n0.000000 9.492957 0.000000\n0.000000 0.000000 11.572590\nK Cd\n6 32\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.162167 K\n0.500000 0.500000 0.837833 K\n0.000000 0.000000 0.337833 K\n0.000000 0.000000 0.662167 K\n0.155258 0.359825 0.687371 Cd\n0.844742 0.640175 0.687371 Cd\n0.844742 0.359825 0.312629 Cd\n0.155258 0.640175 0.312629 Cd\n0.344742 0.140175 0.812629 Cd\n0.655258 0.859825 0.812629 Cd\n0.655258 0.140175 0.187371 Cd\n0.344742 0.859825 0.187371 Cd\n0.359825 0.155258 0.312629 Cd\n0.640175 0.844742 0.312629 Cd\n0.359825 0.844742 0.687371 Cd\n0.640175 0.155258 0.687371 Cd\n0.140175 0.344742 0.187371 Cd\n0.859825 0.655258 0.187371 Cd\n0.140175 0.655258 0.812629 Cd\n0.859825 0.344742 0.812629 Cd\n0.648730 0.855025 0.562594 Cd\n0.351270 0.144975 0.562594 Cd\n0.351270 0.855025 0.437406 Cd\n0.648730 0.144975 0.437406 Cd\n0.851270 0.644975 0.937406 Cd\n0.148730 0.355025 0.937406 Cd\n0.148730 0.644975 0.062594 Cd\n0.851270 0.355025 0.062594 Cd\n0.855025 0.648730 0.437406 Cd\n0.144975 0.351270 0.437406 Cd\n0.855025 0.351270 0.562594 Cd\n0.144975 0.648730 0.562594 Cd\n0.644975 0.851270 0.062594 Cd\n0.355025 0.148730 0.062594 Cd\n0.644975 0.148730 0.937406 Cd\n0.355025 0.851270 0.937406 Cd\n",
"nsites": 38,
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"elements": [
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"formula_full": "K6 Cd32",
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"energy": -39.95301768,
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"spacegroup": 126
},
{
"id": "mp-615820",
"created_at": "2022-09-04T14:42:44.221812Z",
"structure_string": "Pu8 Pt4\n1.0\n4.638928 -0.000081 0.000345\n-0.000302 7.002093 0.063558\n0.000472 0.082502 8.973631\nPu Pt\n8 4\ndirect\n0.749930 0.650918 0.581135 Pu\n0.249967 0.843243 0.080776 Pu\n0.249934 0.981462 0.681701 Pu\n0.749947 0.017137 0.322062 Pu\n0.250143 0.483910 0.816728 Pu\n0.750024 0.518008 0.178203 Pu\n0.750083 0.158582 0.919190 Pu\n0.249977 0.345582 0.418171 Pu\n0.749873 0.233930 0.599257 Pt\n0.750130 0.740803 0.899191 Pt\n0.249998 0.763193 0.402142 Pt\n0.249996 0.263233 0.101446 Pt\n",
"nsites": 12,
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"volume": 291.4589978740331,
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"formula_full": "Pu8 Pt4",
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{
"id": "mp-975601",
"created_at": "2022-09-04T14:42:44.247380Z",
"structure_string": "Pr6 Cl2\n1.0\n3.519465 -6.095893 0.000000\n3.519465 6.095893 0.000000\n0.000000 0.000000 5.687506\nPr Cl\n6 2\ndirect\n0.168470 0.336941 0.250000 Pr\n0.663059 0.831530 0.250000 Pr\n0.168470 0.831530 0.250000 Pr\n0.831530 0.663059 0.750000 Pr\n0.336941 0.168470 0.750000 Pr\n0.831530 0.168470 0.750000 Pr\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n",
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"elements": [
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"density": 6.235130286054216,
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"volume": 244.04271585254654,
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"formula_full": "Pr6 Cl2",
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{
"id": "mp-1515",
"created_at": "2022-09-04T14:42:45.168022Z",
"structure_string": "Zr2 Si4\n1.0\n1.860347 -7.376503 0.000000\n1.860347 7.376503 0.000000\n0.000000 0.000000 3.680088\nZr Si\n2 4\ndirect\n0.895071 0.104929 0.750000 Zr\n0.104929 0.895071 0.250000 Zr\n0.553545 0.446455 0.750000 Si\n0.446455 0.553545 0.250000 Si\n0.250261 0.749739 0.750000 Si\n0.749739 0.250261 0.250000 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"Si"
],
"chemical_system": "Si-Zr",
"density": 4.8465105606270145,
"density_atomic": 0.0594043939095802,
"volume": 101.00262968986162,
"volume_molar": 10.137534218708364,
"formula_full": "Zr2 Si4",
"formula_reduced": "ZrSi2",
"formula_anonymous": "AB2",
"energy": -42.39944033,
"energy_per_atom": -7.066573388333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.68344033,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.416000Z",
"spacegroup": 63
},
{
"id": "mp-570560",
"created_at": "2022-09-04T14:41:55.203034Z",
"structure_string": "Na12 Hg8\n1.0\n9.067734 0.000000 0.000000\n0.000000 9.067734 0.000000\n0.000000 0.000000 7.069807\nNa Hg\n12 8\ndirect\n0.642334 0.642334 0.000000 Na\n0.182767 0.817233 0.000000 Na\n0.357666 0.357666 0.000000 Na\n0.857666 0.142334 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.682767 0.682767 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.142334 0.857666 0.500000 Na\n0.317233 0.317233 0.500000 Na\n0.817233 0.182767 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.130351 0.130351 0.788400 Hg\n0.630351 0.369649 0.711600 Hg\n0.130351 0.130351 0.211600 Hg\n0.630351 0.369649 0.288400 Hg\n0.869649 0.869649 0.211600 Hg\n0.369649 0.630351 0.288400 Hg\n0.369649 0.630351 0.711600 Hg\n0.869649 0.869649 0.788400 Hg\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Na",
"Hg"
],
"chemical_system": "Hg-Na",
"density": 5.3720468110539805,
"density_atomic": 0.034405263963151224,
"volume": 581.3063960625452,
"volume_molar": 17.503544708884785,
"formula_full": "Na12 Hg8",
"formula_reduced": "Na3Hg2",
"formula_anonymous": "A2B3",
"energy": -21.57993813,
"energy_per_atom": -1.0789969065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.57993813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.472000Z",
"spacegroup": 136
}
]
}