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{
"id": "mp-1245811",
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"structure_string": "Cu1 As2\n1.0\n0.000000 4.266764 0.000000\n3.033085 -2.133382 2.133382\n0.000000 0.000000 -4.266764\nCu As\n1 2\ndirect\n0.250000 0.500000 0.750000 Cu\n0.000000 0.000000 0.000000 As\n0.500000 0.000000 0.500000 As\n",
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{
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},
{
"id": "mp-1184661",
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"structure_string": "Hf6 I2\n1.0\n3.125329 -5.413228 0.000000\n3.125329 5.413228 0.000000\n0.000000 0.000000 5.332796\nHf I\n6 2\ndirect\n0.838492 0.161508 0.750000 Hf\n0.323016 0.161508 0.750000 Hf\n0.838492 0.676984 0.750000 Hf\n0.161508 0.838492 0.250000 Hf\n0.676984 0.838492 0.250000 Hf\n0.161508 0.323016 0.250000 Hf\n0.666667 0.333333 0.250000 I\n0.333333 0.666667 0.750000 I\n",
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"spacegroup": 194
},
{
"id": "mp-1223895",
"created_at": "2022-09-04T14:47:09.508798Z",
"structure_string": "Ho1 Sc1 B8 Rh8\n1.0\n5.330797 0.000000 0.000000\n0.000000 5.330797 0.000000\n0.000000 0.000000 7.411042\nHo Sc B Rh\n1 1 8 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Sc\n0.331389 0.000000 0.149978 B\n0.668611 0.000000 0.149978 B\n0.500000 0.829793 0.649398 B\n0.500000 0.170207 0.649398 B\n0.170207 0.500000 0.350602 B\n0.829793 0.500000 0.350602 B\n0.000000 0.668611 0.850022 B\n0.000000 0.331389 0.850022 B\n0.752380 0.000000 0.851029 Rh\n0.247620 0.000000 0.851029 Rh\n0.500000 0.250142 0.356497 Rh\n0.500000 0.749858 0.356497 Rh\n0.749858 0.500000 0.643503 Rh\n0.250142 0.500000 0.643503 Rh\n0.000000 0.247620 0.148971 Rh\n0.000000 0.752380 0.148971 Rh\n",
"nsites": 18,
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"elements": [
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],
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"density": 8.827861189203322,
"density_atomic": 0.08546906270555575,
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"formula_full": "Ho1 Sc1 B8 Rh8",
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"formula_anonymous": "ABC8D8",
"energy": -133.24655574,
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"spacegroup": 115
},
{
"id": "mp-1101787",
"created_at": "2022-09-04T14:47:11.026100Z",
"structure_string": "La2 Si10\n1.0\n1.994675 7.543595 0.000000\n-1.994675 7.543595 0.000000\n0.000000 2.667897 8.001537\nLa Si\n2 10\ndirect\n0.433307 0.433307 0.271590 La\n0.566693 0.566693 0.728410 La\n0.230851 0.230851 0.584435 Si\n0.769149 0.769149 0.415565 Si\n0.925794 0.925794 0.977469 Si\n0.074206 0.074206 0.022531 Si\n0.938218 0.938218 0.625365 Si\n0.061782 0.061782 0.374635 Si\n0.349913 0.349913 0.708475 Si\n0.650087 0.650087 0.291525 Si\n0.324810 0.324810 0.002835 Si\n0.675190 0.675190 0.997165 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "La-Si",
"density": 3.852541894552975,
"density_atomic": 0.04983418086482102,
"volume": 240.79858024657628,
"volume_molar": 12.084357875441981,
"formula_full": "La2 Si10",
"formula_reduced": "LaSi5",
"formula_anonymous": "AB5",
"energy": -65.59486021000001,
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"spacegroup": 12
},
{
"id": "mp-1208790",
"created_at": "2022-09-04T14:47:10.901481Z",
"structure_string": "Tb46 Cd8 Rh14\n1.0\n4.882533 -8.456795 0.000000\n4.882533 8.456795 0.000000\n0.000000 0.000000 21.999251\nTb Cd Rh\n46 8 14\ndirect\n0.208219 0.416438 0.720570 Tb\n0.208219 0.791781 0.720570 Tb\n0.791781 0.583562 0.220570 Tb\n0.583562 0.791781 0.720570 Tb\n0.791781 0.208219 0.220570 Tb\n0.416438 0.208219 0.220570 Tb\n0.792110 0.584221 0.947221 Tb\n0.792110 0.207890 0.947221 Tb\n0.207890 0.415779 0.447221 Tb\n0.415779 0.207890 0.947221 Tb\n0.207890 0.792110 0.447221 Tb\n0.584221 0.792110 0.447221 Tb\n0.210319 0.420639 0.990217 Tb\n0.210319 0.789681 0.990217 Tb\n0.789681 0.579361 0.490217 Tb\n0.579361 0.789681 0.990217 Tb\n0.789681 0.210319 0.490217 Tb\n0.420639 0.210319 0.490217 Tb\n0.872580 0.745160 0.636154 Tb\n0.872580 0.127420 0.636154 Tb\n0.127420 0.254840 0.136154 Tb\n0.254840 0.127420 0.636154 Tb\n0.127420 0.872580 0.136154 Tb\n0.745160 0.872580 0.136154 Tb\n0.457960 0.915921 0.856512 Tb\n0.457960 0.542040 0.856512 Tb\n0.542040 0.084079 0.356512 Tb\n0.084079 0.542040 0.856512 Tb\n0.542040 0.457960 0.356512 Tb\n0.915921 0.457960 0.356512 Tb\n0.000000 0.000000 0.996752 Tb\n0.000000 0.000000 0.496752 Tb\n0.459831 0.919662 0.584486 Tb\n0.459831 0.540169 0.584486 Tb\n0.540169 0.080338 0.084486 Tb\n0.080338 0.540169 0.584486 Tb\n0.540169 0.459831 0.084486 Tb\n0.919662 0.459831 0.084486 Tb\n0.798252 0.596503 0.782896 Tb\n0.798252 0.201748 0.782896 Tb\n0.201748 0.403497 0.282896 Tb\n0.403497 0.201748 0.782896 Tb\n0.201748 0.798252 0.282896 Tb\n0.596503 0.798252 0.282896 Tb\n0.666667 0.333333 0.643717 Tb\n0.333333 0.666667 0.143717 Tb\n0.000000 0.000000 0.749731 Cd\n0.000000 0.000000 0.249731 Cd\n0.107662 0.215325 0.863505 Cd\n0.107662 0.892338 0.863505 Cd\n0.892338 0.784675 0.363505 Cd\n0.784675 0.892338 0.863505 Cd\n0.892338 0.107662 0.363505 Cd\n0.215325 0.107662 0.363505 Cd\n0.521869 0.043739 0.709287 Rh\n0.521869 0.478131 0.709287 Rh\n0.478131 0.956261 0.209287 Rh\n0.956261 0.478131 0.709287 Rh\n0.478131 0.521869 0.209287 Rh\n0.043739 0.521869 0.209287 Rh\n0.666667 0.333333 0.862552 Rh\n0.333333 0.666667 0.362552 Rh\n0.143112 0.286224 0.563808 Rh\n0.143112 0.856888 0.563808 Rh\n0.856888 0.713776 0.063808 Rh\n0.713776 0.856888 0.563808 Rh\n0.856888 0.143112 0.063808 Rh\n0.286224 0.143112 0.063808 Rh\n",
"nsites": 68,
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"elements": [
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"Cd",
"Rh"
],
"chemical_system": "Cd-Rh-Tb",
"density": 8.820870197158818,
"density_atomic": 0.037430017650022324,
"volume": 1816.7236958265084,
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"formula_full": "Tb46 Cd8 Rh14",
"formula_reduced": "Tb23Cd4Rh7",
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"energy": -358.64727003,
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"spacegroup": 186
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{
"id": "mp-707977",
"created_at": "2022-09-04T14:47:09.654230Z",
"structure_string": "Al6 P6 O24\n1.0\n5.320080 0.000000 0.000000\n-0.199978 12.846054 0.000000\n-0.182874 -5.907302 11.442471\nAl P O\n6 6 24\ndirect\n0.734043 0.843012 0.920401 Al\n0.265957 0.156988 0.079599 Al\n0.732435 0.013586 0.369000 Al\n0.267565 0.986414 0.631000 Al\n0.730166 0.360168 0.873955 Al\n0.269834 0.639832 0.126045 Al\n0.766256 0.079824 0.161494 P\n0.233744 0.920176 0.838506 P\n0.762709 0.633503 0.983531 P\n0.237291 0.366497 0.016469 P\n0.772863 0.129837 0.641009 P\n0.227137 0.870163 0.358991 P\n0.740789 0.705912 0.917243 O\n0.259211 0.294088 0.082757 O\n0.757153 0.084402 0.282175 O\n0.242847 0.915598 0.717825 O\n0.752341 0.950622 0.066705 O\n0.247659 0.049378 0.933295 O\n0.453604 0.852400 0.853879 O\n0.546396 0.147600 0.146121 O\n0.012925 0.139253 0.154772 O\n0.987075 0.860747 0.845228 O\n0.737422 0.503670 0.891719 O\n0.262578 0.496330 0.108281 O\n0.753971 0.118204 0.516630 O\n0.246029 0.881796 0.483370 O\n0.019529 0.658690 0.047447 O\n0.980471 0.341310 0.952553 O\n0.443653 0.334497 0.924686 O\n0.556347 0.665503 0.075314 O\n0.436739 0.942907 0.339323 O\n0.563261 0.057093 0.660677 O\n0.027439 0.087214 0.662252 O\n0.972561 0.912786 0.337748 O\n0.749910 0.260399 0.726079 O\n0.250090 0.739601 0.273921 O\n",
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],
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"volume": 782.0017531602176,
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"formula_full": "Al6 P6 O24",
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"spacegroup": 2
},
{
"id": "mp-1202629",
"created_at": "2022-09-04T14:47:10.914592Z",
"structure_string": "Cd3 H60 N18 O3 F6\n1.0\n-3.537483 -6.127100 0.000001\n-3.537709 6.127231 0.000182\n0.000469 -0.000269 -18.184492\nCd H N O F\n3 60 18 3 6\ndirect\n0.534980 0.999999 0.500000 Cd\n0.999963 0.535114 0.833306 Cd\n0.464852 0.464887 0.166703 Cd\n0.130314 0.813770 0.406637 H\n0.186256 0.316576 0.739967 H\n0.683436 0.869699 0.073297 H\n0.869686 0.683428 0.260036 H\n0.316542 0.186233 0.593366 H\n0.813735 0.130296 0.926705 H\n0.065143 0.711312 0.492100 H\n0.288698 0.353838 0.825434 H\n0.646174 0.934828 0.158765 H\n0.934864 0.646166 0.174568 H\n0.353829 0.288688 0.507903 H\n0.711344 0.065168 0.841238 H\n0.180471 0.615720 0.432971 H\n0.384310 0.564755 0.766303 H\n0.435240 0.819548 0.099642 H\n0.819557 0.435248 0.233699 H\n0.564750 0.384281 0.567031 H\n0.615691 0.180448 0.900360 H\n0.761634 0.829153 0.413708 H\n0.170826 0.932445 0.747038 H\n0.067544 0.238381 0.080376 H\n0.238381 0.067555 0.252965 H\n0.932481 0.170849 0.586295 H\n0.829165 0.761621 0.919627 H\n0.734728 0.727782 0.497701 H\n0.272192 0.006927 0.831035 H\n0.993059 0.265262 0.164376 H\n0.265267 0.993077 0.168968 H\n0.006946 0.272218 0.502300 H\n0.727798 0.734736 0.835626 H\n0.520876 0.614828 0.440067 H\n0.385210 0.906067 0.773405 H\n0.093946 0.479136 0.106750 H\n0.479142 0.093933 0.226597 H\n0.906048 0.385172 0.559935 H\n0.614809 0.520862 0.893253 H\n0.755074 0.376695 0.405242 H\n0.623292 0.378373 0.738585 H\n0.621607 0.244906 0.071915 H\n0.244922 0.621628 0.261417 H\n0.378380 0.623308 0.594760 H\n0.376703 0.755095 0.928088 H\n0.650048 0.178418 0.343514 H\n0.821561 0.471621 0.676840 H\n0.528382 0.349951 0.010177 H\n0.349940 0.528380 0.323164 H\n0.471629 0.821582 0.656490 H\n0.178433 0.650050 0.989827 H\n0.492715 0.262176 0.385672 H\n0.737835 0.230556 0.719014 H\n0.769451 0.507267 0.052348 H\n0.507282 0.769448 0.280989 H\n0.230538 0.737825 0.614331 H\n0.262186 0.492735 0.947656 H\n0.090765 0.150437 0.364654 H\n0.849599 0.940348 0.698022 H\n0.059701 0.909222 0.031341 H\n0.909245 0.059650 0.301978 H\n0.940325 0.849558 0.635344 H\n0.150485 0.090781 0.968659 H\n0.175551 0.751748 0.449730 N\n0.248254 0.423801 0.783059 N\n0.576212 0.824439 0.116402 N\n0.824456 0.576200 0.216946 N\n0.423801 0.248254 0.550271 N\n0.751771 0.175557 0.883602 N\n0.654814 0.759535 0.456869 N\n0.240467 0.895291 0.790205 N\n0.104710 0.345180 0.123530 N\n0.345175 0.104709 0.209798 N\n0.895279 0.240467 0.543134 N\n0.759530 0.654821 0.876473 N\n0.619166 0.231900 0.392354 N\n0.768095 0.387254 0.725682 N\n0.612709 0.380826 0.059012 N\n0.380843 0.612748 0.274321 N\n0.387266 0.768101 0.607648 N\n0.231886 0.619174 0.940991 N\n0.000067 0.018492 0.333307 O\n0.981570 0.981508 0.666695 O\n0.018514 0.999997 0.000001 O\n0.891673 0.636128 0.583520 F\n0.363669 0.255369 0.916725 F\n0.744474 0.108251 0.250127 F\n0.108294 0.744619 0.083270 F\n0.255554 0.363878 0.416477 F\n0.636217 0.891742 0.749873 F\n",
"nsites": 90,
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"F"
],
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"spacegroup": 152
},
{
"id": "mp-1129",
"created_at": "2022-09-04T14:47:11.818713Z",
"structure_string": "Sc1 Ir1\n1.0\n3.232512 0.000000 0.000000\n0.000000 3.232512 0.000000\n0.000000 0.000000 3.232512\nSc Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Ir\n",
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"density": 11.65987101077144,
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"volume": 33.77695049554644,
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