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{
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{
"id": "mp-1206216",
"created_at": "2022-09-04T14:47:24.532202Z",
"structure_string": "Th2 Co2 Si4\n1.0\n2.063142 -8.207075 0.000000\n2.063142 8.207075 0.000000\n0.000000 0.000000 4.091200\nTh Co Si\n2 2 4\ndirect\n0.607778 0.392222 0.750000 Th\n0.392222 0.607778 0.250000 Th\n0.820031 0.179969 0.750000 Co\n0.179969 0.820031 0.250000 Co\n0.958700 0.041300 0.750000 Si\n0.041300 0.958700 0.250000 Si\n0.250229 0.749771 0.750000 Si\n0.749771 0.250229 0.250000 Si\n",
"nsites": 8,
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"elements": [
"Th",
"Co",
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],
"chemical_system": "Co-Si-Th",
"density": 8.321245682315878,
"density_atomic": 0.05774199146660034,
"volume": 138.54735170724817,
"volume_molar": 10.429395673828436,
"formula_full": "Th2 Co2 Si4",
"formula_reduced": "ThCoSi2",
"formula_anonymous": "ABC2",
"energy": -57.11482173,
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"spacegroup": 63
},
{
"id": "mp-1223381",
"created_at": "2022-09-04T14:47:18.775787Z",
"structure_string": "Li2 Co2 H24 C6 N12 O15\n1.0\n0.007515 -5.052574 0.018352\n-9.659615 0.014128 0.403942\n0.009974 0.043018 -11.582873\nLi Co H C N O\n2 2 24 6 12 15\ndirect\n0.761947 0.800617 0.186613 Li\n0.262509 0.201496 0.816423 Li\n0.277266 0.268551 0.330876 Co\n0.780021 0.729091 0.671023 Co\n0.062576 0.513117 0.435717 H\n0.553997 0.487372 0.566287 H\n0.119568 0.061519 0.039837 H\n0.625606 0.933502 0.959764 H\n0.081401 0.676598 0.047747 H\n0.600858 0.329669 0.943656 H\n0.910958 0.460076 0.314086 H\n0.423697 0.532139 0.693359 H\n0.866017 0.211076 0.179233 H\n0.365058 0.791397 0.814696 H\n0.102151 0.289347 0.108113 H\n0.594063 0.703244 0.884713 H\n0.956195 0.063622 0.386968 H\n0.468903 0.936926 0.613247 H\n0.215250 0.819274 0.084842 H\n0.714680 0.179993 0.916062 H\n0.028523 0.071171 0.597852 H\n0.529356 0.927707 0.402199 H\n0.186600 0.667089 0.294782 H\n0.700186 0.331018 0.704986 H\n0.815251 0.202577 0.450438 H\n0.317078 0.798897 0.551922 H\n0.394082 0.504041 0.940468 H\n0.588316 0.550284 0.046915 H\n0.380642 0.030715 0.176396 C\n0.885455 0.966480 0.825323 C\n0.358383 0.191140 0.566241 C\n0.858163 0.806911 0.434180 C\n0.481983 0.523572 0.245669 C\n0.990634 0.476545 0.758051 C\n0.248158 0.565753 0.293639 N\n0.769927 0.430079 0.698659 N\n0.067150 0.216509 0.168037 N\n0.565063 0.782103 0.828370 N\n0.093758 0.470888 0.354042 N\n0.598669 0.526147 0.647956 N\n0.162153 0.087018 0.125091 N\n0.668553 0.908314 0.875176 N\n0.994938 0.155381 0.432242 N\n0.499870 0.844426 0.568154 N\n0.123817 0.126333 0.536980 N\n0.623236 0.870274 0.462326 N\n0.478609 0.921883 0.125497 O\n0.987179 0.073592 0.878373 O\n0.468589 0.084420 0.272408 O\n0.969736 0.915291 0.728194 O\n0.556531 0.397257 0.257407 O\n0.057252 0.605433 0.749626 O\n0.615143 0.611004 0.189756 O\n0.124619 0.391049 0.814361 O\n0.456253 0.169695 0.665538 O\n0.954987 0.829418 0.335144 O\n0.468783 0.266525 0.490426 O\n0.969399 0.731073 0.509569 O\n0.041463 0.772859 0.067266 O\n0.549123 0.231405 0.934095 O\n0.578908 0.522897 0.962881 O\n",
"nsites": 61,
"nelements": 6,
"elements": [
"Li",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-Li-N-O",
"density": 1.8684903827674453,
"density_atomic": 0.10791047023573634,
"volume": 565.2834230704598,
"volume_molar": 5.580682529549081,
"formula_full": "Li2 Co2 H24 C6 N12 O15",
"formula_reduced": "Li2Co2H24C6(N4O5)3",
"formula_anonymous": "A2B2C6D12E15F24",
"energy": -380.77862323,
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"energy_uncorrected": -367.19762323,
"band_gap": 1.2679999999999998,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:01.756000Z",
"spacegroup": 1
},
{
"id": "mp-1522741",
"created_at": "2022-09-04T14:47:24.535337Z",
"structure_string": "Sr1 Hf4 Sn1 O12\n1.0\n4.057429 -3.922199 0.000000\n4.057429 3.922199 0.000000\n0.000000 0.000000 8.348290\nSr Hf Sn O\n1 4 1 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.245004 Hf\n0.000000 0.500000 0.754996 Hf\n0.500000 0.000000 0.754996 Hf\n0.500000 0.000000 0.245004 Hf\n0.500000 0.500000 -0.000000 Sn\n0.189681 0.189681 0.730053 O\n0.189681 0.189681 0.269947 O\n0.810319 0.810319 0.269947 O\n0.810319 0.810319 0.730053 O\n0.674729 0.325271 0.193571 O\n0.674729 0.325271 0.806429 O\n0.325271 0.674729 0.193571 O\n0.325271 0.674729 0.806429 O\n0.000000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 -0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Sn",
"O"
],
"chemical_system": "Hf-O-Sn-Sr",
"density": 6.951143315410428,
"density_atomic": 0.06774300052562311,
"volume": 265.71010820803076,
"volume_molar": 8.889687072131071,
"formula_full": "Sr1 Hf4 Sn1 O12",
"formula_reduced": "SrHf4SnO12",
"formula_anonymous": "ABC4D12",
"energy": -161.30833251,
"energy_per_atom": -8.961574028333334,
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"energy_uncorrected": -153.06433251,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0000001,
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"updated_at": "2021-11-28T01:38:10.262000Z",
"spacegroup": 65
},
{
"id": "mp-1185593",
"created_at": "2022-09-04T14:47:24.535824Z",
"structure_string": "Mg149 P1\n1.0\n13.813663 -7.975325 0.000000\n0.000000 15.950651 0.000000\n0.000000 0.000000 15.589478\nMg P\n149 1\ndirect\n0.804473 0.001815 0.000000 Mg\n0.197341 0.001815 0.000000 Mg\n0.998186 0.195527 0.000000 Mg\n0.197341 0.195527 0.000000 Mg\n0.800666 0.199334 0.000000 Mg\n0.398667 0.199334 0.000000 Mg\n0.600108 0.200216 0.000000 Mg\n0.198705 0.397410 0.000000 Mg\n0.399523 0.399720 0.000000 Mg\n0.000197 0.399720 0.000000 Mg\n0.799784 0.399891 0.000000 Mg\n0.600108 0.399891 0.000000 Mg\n0.399930 0.600070 0.000000 Mg\n0.200142 0.600071 0.000000 Mg\n0.000197 0.600477 0.000000 Mg\n0.600280 0.600478 0.000000 Mg\n0.800666 0.601333 0.000000 Mg\n0.399930 0.799858 0.000000 Mg\n0.602591 0.801296 0.000000 Mg\n0.198705 0.801296 0.000000 Mg\n0.804473 0.802659 0.000000 Mg\n0.998186 0.802659 0.000000 Mg\n0.399523 0.999803 0.000000 Mg\n0.600280 0.999803 0.000000 Mg\n0.064902 0.129806 0.163266 Mg\n0.064902 0.935097 0.163266 Mg\n0.870194 0.935098 0.163266 Mg\n0.265623 0.331546 0.165386 Mg\n0.065923 0.331546 0.165386 Mg\n0.065923 0.734377 0.165386 Mg\n0.668454 0.734377 0.165386 Mg\n0.265623 0.934077 0.165386 Mg\n0.668454 0.934077 0.165386 Mg\n0.266276 0.532551 0.165985 Mg\n0.266276 0.733724 0.165985 Mg\n0.467449 0.733724 0.165985 Mg\n0.666667 0.333333 0.166196 Mg\n0.466681 0.133456 0.166098 Mg\n0.666775 0.133456 0.166098 Mg\n0.466681 0.333225 0.166098 Mg\n0.866543 0.333225 0.166098 Mg\n0.866543 0.533319 0.166098 Mg\n0.666775 0.533319 0.166098 Mg\n0.466630 0.533370 0.165944 Mg\n0.066740 0.533370 0.165944 Mg\n0.466630 0.933260 0.165944 Mg\n0.866237 0.133763 0.167221 Mg\n0.267526 0.133763 0.167221 Mg\n0.866237 0.732474 0.167221 Mg\n0.000000 0.000000 0.331365 Mg\n0.199852 0.399703 0.332351 Mg\n0.600296 0.800148 0.332351 Mg\n0.199852 0.800148 0.332351 Mg\n0.800630 0.999743 0.333160 Mg\n0.199114 0.999743 0.333160 Mg\n0.199114 0.199370 0.333160 Mg\n0.000257 0.199370 0.333160 Mg\n0.000257 0.800886 0.333160 Mg\n0.800630 0.800886 0.333160 Mg\n0.600213 0.999855 0.332904 Mg\n0.399641 0.999855 0.332904 Mg\n0.000145 0.399786 0.332904 Mg\n0.399641 0.399786 0.332904 Mg\n0.600213 0.600359 0.332904 Mg\n0.000145 0.600359 0.332904 Mg\n0.600120 0.200238 0.332691 Mg\n0.799762 0.399880 0.332691 Mg\n0.600120 0.399881 0.332691 Mg\n0.800136 0.199864 0.332871 Mg\n0.399729 0.199864 0.332871 Mg\n0.800136 0.600271 0.332871 Mg\n0.200284 0.600142 0.332624 Mg\n0.399858 0.600142 0.332624 Mg\n0.399858 0.799716 0.332624 Mg\n0.066334 0.132669 0.500000 Mg\n0.266285 0.133142 0.500000 Mg\n0.866858 0.133142 0.500000 Mg\n0.466525 0.132976 0.500000 Mg\n0.666451 0.132976 0.500000 Mg\n0.266353 0.332923 0.500000 Mg\n0.066571 0.332924 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.867024 0.333549 0.500000 Mg\n0.466525 0.333550 0.500000 Mg\n0.666451 0.533475 0.500000 Mg\n0.867024 0.533475 0.500000 Mg\n0.266362 0.532723 0.500000 Mg\n0.066651 0.533325 0.500000 Mg\n0.466675 0.533326 0.500000 Mg\n0.467278 0.733639 0.500000 Mg\n0.266362 0.733639 0.500000 Mg\n0.866858 0.733715 0.500000 Mg\n0.667077 0.733647 0.500000 Mg\n0.066571 0.733647 0.500000 Mg\n0.466675 0.933350 0.500000 Mg\n0.266353 0.933429 0.500000 Mg\n0.667077 0.933429 0.500000 Mg\n0.066334 0.933665 0.500000 Mg\n0.867331 0.933665 0.500000 Mg\n0.200284 0.600142 0.667376 Mg\n0.399858 0.600142 0.667376 Mg\n0.399858 0.799716 0.667376 Mg\n0.800136 0.199864 0.667129 Mg\n0.399729 0.199864 0.667129 Mg\n0.800136 0.600271 0.667129 Mg\n0.600120 0.200238 0.667309 Mg\n0.799762 0.399880 0.667309 Mg\n0.600120 0.399881 0.667309 Mg\n0.600213 0.999855 0.667096 Mg\n0.399641 0.999855 0.667096 Mg\n0.000145 0.399786 0.667096 Mg\n0.399641 0.399786 0.667096 Mg\n0.600213 0.600359 0.667096 Mg\n0.000145 0.600359 0.667096 Mg\n0.800630 0.999743 0.666840 Mg\n0.199114 0.999743 0.666840 Mg\n0.199114 0.199370 0.666840 Mg\n0.000257 0.199370 0.666840 Mg\n0.000257 0.800886 0.666840 Mg\n0.800630 0.800886 0.666840 Mg\n0.199852 0.399703 0.667649 Mg\n0.600296 0.800148 0.667649 Mg\n0.199852 0.800148 0.667649 Mg\n0.000000 0.000000 0.668635 Mg\n0.866237 0.133763 0.832779 Mg\n0.267526 0.133763 0.832779 Mg\n0.866237 0.732474 0.832779 Mg\n0.466630 0.533370 0.834055 Mg\n0.066740 0.533370 0.834055 Mg\n0.466630 0.933260 0.834055 Mg\n0.466681 0.133456 0.833902 Mg\n0.666775 0.133456 0.833902 Mg\n0.466681 0.333225 0.833902 Mg\n0.866543 0.333225 0.833902 Mg\n0.866543 0.533319 0.833902 Mg\n0.666775 0.533319 0.833902 Mg\n0.666667 0.333333 0.833804 Mg\n0.266276 0.532551 0.834015 Mg\n0.266276 0.733724 0.834015 Mg\n0.467449 0.733724 0.834015 Mg\n0.265623 0.331546 0.834614 Mg\n0.065923 0.331546 0.834614 Mg\n0.065923 0.734377 0.834614 Mg\n0.668454 0.734377 0.834614 Mg\n0.265623 0.934077 0.834614 Mg\n0.668454 0.934077 0.834614 Mg\n0.064902 0.129806 0.836734 Mg\n0.064902 0.935097 0.836734 Mg\n0.870194 0.935098 0.836734 Mg\n0.000000 0.000000 0.000000 P\n",
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"elements": [
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],
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"density": 1.7656752098977029,
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"volume": 3434.9375286495588,
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"formula_full": "Mg149 P1",
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"energy": -247.57201293,
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"spacegroup": 187
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{
"id": "mp-770795",
"created_at": "2022-09-04T14:47:24.545383Z",
"structure_string": "Na6 Cu2 B2 S2 O14\n1.0\n7.225859 0.000000 0.000000\n0.000000 5.127415 0.000000\n0.000000 0.168276 8.766724\nNa Cu B S O\n6 2 2 2 14\ndirect\n0.750000 0.242277 0.927967 Na\n0.005218 0.750786 0.750430 Na\n0.494782 0.750786 0.750430 Na\n0.505218 0.249214 0.249570 Na\n0.994782 0.249214 0.249570 Na\n0.250000 0.757723 0.072033 Na\n0.250000 0.223012 0.661664 Cu\n0.750000 0.776988 0.338336 Cu\n0.250000 0.264709 0.935292 B\n0.750000 0.735291 0.064708 B\n0.750000 0.292987 0.583818 S\n0.250000 0.707013 0.416182 S\n0.750000 0.715655 0.911323 O\n0.250000 0.028076 0.858589 O\n0.250000 0.476143 0.832522 O\n0.916233 0.224632 0.675755 O\n0.583767 0.224632 0.675755 O\n0.750000 0.583457 0.548296 O\n0.250000 0.844520 0.565062 O\n0.750000 0.155480 0.434938 O\n0.250000 0.416543 0.451704 O\n0.416233 0.775368 0.324245 O\n0.083767 0.775368 0.324245 O\n0.750000 0.523857 0.167478 O\n0.750000 0.971924 0.141411 O\n0.250000 0.284345 0.088677 O\n",
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"formula_full": "Na6 Cu2 B2 S2 O14",
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{
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"structure_string": "Y12 Ge5 S28\n1.0\n9.897113 0.000000 0.000000\n4.947388 10.308797 0.000000\n4.948774 3.906659 9.543601\nY Ge S\n12 5 28\ndirect\n0.937205 0.933428 0.702446 Y\n0.413346 0.462328 0.191579 Y\n0.079874 0.697445 0.426750 Y\n0.586002 0.180735 0.948668 Y\n0.600358 0.745876 0.474689 Y\n0.129069 0.233978 0.002566 Y\n0.084253 0.036509 0.307291 Y\n0.569034 0.566008 0.801011 Y\n0.917576 0.316463 0.551470 Y\n0.418115 0.803713 0.074056 Y\n0.368873 0.266037 0.502037 Y\n0.901107 0.753710 0.023121 Y\n0.589175 0.080005 0.253843 Ge\n0.084210 0.579886 0.752704 Ge\n0.335075 0.997417 0.667823 Ge\n0.834072 0.499778 0.167960 Ge\n0.762039 0.237985 0.761732 Ge\n0.353410 0.241435 0.250267 S\n0.838625 0.734066 0.742650 S\n0.695513 0.208572 0.217311 S\n0.197971 0.698848 0.707390 S\n0.468800 0.043976 0.054635 S\n0.973104 0.545804 0.553238 S\n0.413448 0.005750 0.512207 S\n0.911503 0.505163 0.010779 S\n0.059935 0.039065 0.544886 S\n0.561822 0.537291 0.043381 S\n0.286508 0.197175 0.703415 S\n0.784770 0.697998 0.203325 S\n0.776593 0.889064 0.443133 S\n0.277360 0.389981 0.944322 S\n0.024412 0.302900 0.352966 S\n0.525992 0.812871 0.864091 S\n0.682329 0.228933 0.533412 S\n0.168061 0.737809 0.001757 S\n0.919473 0.914201 0.179041 S\n0.458924 0.392867 0.696740 S\n0.308140 0.950312 0.216219 S\n0.815721 0.423182 0.726215 S\n0.352461 0.742491 0.516690 S\n0.839491 0.245827 0.996765 S\n0.075242 0.081875 0.832939 S\n0.598650 0.565318 0.339916 S\n0.711843 0.045332 0.796898 S\n0.210017 0.531094 0.305166 S\n",
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"volume": 973.7081171922218,
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"formula_full": "Y12 Ge5 S28",
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{
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