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{
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{
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{
"id": "mp-1191070",
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"structure_string": "U4 Co4 B16\n1.0\n3.362413 0.000000 0.000000\n0.000000 5.884410 0.000000\n0.000000 0.000000 11.412616\nU Co B\n4 4 16\ndirect\n0.000000 0.626473 0.349184 U\n0.000000 0.373527 0.650816 U\n0.000000 0.126473 0.150816 U\n0.000000 0.873527 0.849184 U\n0.000000 0.631144 0.086482 Co\n0.000000 0.368856 0.913518 Co\n0.000000 0.131144 0.413518 Co\n0.000000 0.868856 0.586482 Co\n0.500000 0.783395 0.187429 B\n0.500000 0.216605 0.812571 B\n0.500000 0.283395 0.312571 B\n0.500000 0.716605 0.687429 B\n0.500000 0.865833 0.034411 B\n0.500000 0.134167 0.965589 B\n0.500000 0.365833 0.465589 B\n0.500000 0.634167 0.534411 B\n0.500000 0.885642 0.453913 B\n0.500000 0.114358 0.546087 B\n0.500000 0.385642 0.046087 B\n0.500000 0.614358 0.953913 B\n0.500000 0.974055 0.307717 B\n0.500000 0.025945 0.692283 B\n0.500000 0.474055 0.192283 B\n0.500000 0.525945 0.807717 B\n",
"nsites": 24,
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"formula_full": "U4 Co4 B16",
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"spacegroup": 55
},
{
"id": "mp-30878",
"created_at": "2022-09-04T14:46:24.581059Z",
"structure_string": "Tb1 Tl1\n1.0\n3.816278 0.000000 0.000000\n0.000000 3.816278 0.000000\n0.000000 0.000000 3.816278\nTb Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tl\n",
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"formula_full": "Tb1 Tl1",
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"spacegroup": 221
},
{
"id": "mp-866301",
"created_at": "2022-09-04T14:46:24.585636Z",
"structure_string": "Ba4 B4 Sb4 S16\n1.0\n6.263939 0.000000 0.000000\n0.000000 9.953291 0.000000\n0.000000 0.000000 11.898017\nBa B Sb S\n4 4 4 16\ndirect\n0.250000 0.483989 0.666953 Ba\n0.750000 0.016011 0.166953 Ba\n0.250000 0.983989 0.833047 Ba\n0.750000 0.516011 0.333047 Ba\n0.250000 0.192184 0.450520 B\n0.750000 0.307816 0.950520 B\n0.250000 0.692184 0.049480 B\n0.750000 0.807816 0.549480 B\n0.250000 0.810131 0.459671 Sb\n0.750000 0.689869 0.959671 Sb\n0.250000 0.310131 0.040329 Sb\n0.750000 0.189869 0.540329 Sb\n0.250000 0.169854 0.600092 S\n0.750000 0.330146 0.100092 S\n0.250000 0.669854 0.899908 S\n0.750000 0.830146 0.399908 S\n0.250000 0.575271 0.408602 S\n0.750000 0.924729 0.908602 S\n0.250000 0.075271 0.091398 S\n0.750000 0.424729 0.591398 S\n0.997565 0.792163 0.628359 S\n0.002435 0.707837 0.128359 S\n0.502435 0.292163 0.871641 S\n0.497565 0.207837 0.371641 S\n0.002435 0.207837 0.371641 S\n0.997565 0.292163 0.871641 S\n0.497565 0.707837 0.128359 S\n0.502435 0.792163 0.628359 S\n",
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],
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"density": 3.5651329376552092,
"density_atomic": 0.03774585132099322,
"volume": 741.803377592047,
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"formula_full": "Ba4 B4 Sb4 S16",
"formula_reduced": "BaBSbS4",
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"energy": -151.01216985,
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"spacegroup": 62
},
{
"id": "mp-13272",
"created_at": "2022-09-04T14:46:29.661086Z",
"structure_string": "Ba1 Al1 Ge1\n1.0\n2.193329 -3.798958 0.000000\n2.193329 3.798958 0.000000\n0.000000 0.000000 5.194098\nBa Al Ge\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Al\n0.333333 0.666667 0.500000 Ge\n",
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"updated_at": "2021-11-28T01:37:42.795000Z",
"spacegroup": 187
},
{
"id": "mp-1190882",
"created_at": "2022-09-04T14:46:26.423227Z",
"structure_string": "Li2 Lu2 W4 O16\n1.0\n5.899620 0.000000 0.000000\n0.000000 5.071315 0.000000\n0.000000 4.669051 9.899453\nLi Lu W O\n2 2 4 16\ndirect\n0.269087 0.500000 0.750000 Li\n0.730913 0.500000 0.250000 Li\n0.670235 0.000000 0.750000 Lu\n0.329765 0.000000 0.250000 Lu\n0.174935 0.236823 0.509964 W\n0.825065 0.763177 0.490036 W\n0.174935 0.763177 0.990036 W\n0.825065 0.236823 0.009964 W\n0.630667 0.783797 0.615430 O\n0.369333 0.216203 0.384570 O\n0.630667 0.216203 0.884570 O\n0.369333 0.783797 0.115430 O\n0.371808 0.265385 0.632819 O\n0.628192 0.734615 0.367181 O\n0.371808 0.734615 0.867181 O\n0.628192 0.265385 0.132819 O\n0.092174 0.838662 0.610738 O\n0.907826 0.161338 0.389262 O\n0.092174 0.161338 0.889262 O\n0.907826 0.838662 0.110738 O\n0.887698 0.339439 0.599357 O\n0.112302 0.660561 0.400643 O\n0.887698 0.660561 0.900643 O\n0.112302 0.339439 0.099357 O\n",
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{
"id": "mp-738697",
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"structure_string": "Al6 P8 H36 C6 N6 O32\n1.0\n-8.475332 0.000000 0.000000\n0.927503 11.381737 0.000000\n-0.117075 -3.505150 -11.077570\nAl P H C N O\n6 8 36 6 6 32\ndirect\n0.851560 0.652718 0.574534 Al\n0.148440 0.347282 0.425466 Al\n0.680223 0.949296 0.867457 Al\n0.319777 0.050704 0.132543 Al\n0.261310 0.711678 0.783865 Al\n0.738690 0.288322 0.216135 Al\n0.476186 0.806907 0.019629 P\n0.523814 0.193093 0.980371 P\n0.022535 0.894423 0.760416 P\n0.977465 0.105577 0.239584 P\n0.021963 0.472012 0.685669 P\n0.978037 0.527988 0.314331 P\n0.525890 0.767927 0.619551 P\n0.474110 0.232073 0.380449 P\n0.891179 0.838004 0.178600 H\n0.108821 0.161996 0.821400 H\n0.750802 0.722827 0.122813 H\n0.249198 0.277173 0.877187 H\n0.923890 0.694129 0.185641 H\n0.076110 0.305871 0.814359 H\n0.436265 0.697637 0.209051 H\n0.563735 0.302363 0.790949 H\n0.266239 0.632793 0.255574 H\n0.733761 0.367207 0.744426 H\n0.414836 0.703426 0.357654 H\n0.585164 0.296574 0.642346 H\n0.343345 0.074652 0.531868 H\n0.656655 0.925348 0.468132 H\n0.219816 0.000966 0.613740 H\n0.780184 0.999034 0.386260 H\n0.378866 0.932319 0.538556 H\n0.621134 0.067681 0.461444 H\n0.926608 0.612793 0.967965 H\n0.073392 0.387207 0.032035 H\n0.901233 0.765147 0.960682 H\n0.098767 0.234853 0.039318 H\n0.076986 0.735573 0.026730 H\n0.923014 0.264427 0.973270 H\n0.436197 0.476144 0.149955 H\n0.563803 0.523856 0.850045 H\n0.594389 0.552110 0.252192 H\n0.405611 0.447890 0.747808 H\n0.423307 0.483707 0.306044 H\n0.576693 0.516293 0.693956 H\n0.106670 0.994657 0.414534 H\n0.893330 0.005343 0.585466 H\n0.266367 0.908105 0.345955 H\n0.733633 0.091895 0.654045 H\n0.126388 0.847089 0.434271 H\n0.873612 0.152911 0.565729 H\n0.190739 0.931042 0.425262 C\n0.809261 0.068958 0.574738 C\n0.465813 0.532375 0.242436 C\n0.534187 0.467625 0.757564 C\n0.949487 0.711562 0.013718 C\n0.050513 0.288438 0.986282 C\n0.289765 0.990276 0.535632 N\n0.710235 0.009724 0.464368 N\n0.389632 0.650371 0.268824 N\n0.610368 0.349629 0.731176 N\n0.873364 0.742952 0.133920 N\n0.126636 0.257048 0.866080 N\n0.540813 0.732852 0.094586 O\n0.459187 0.267148 0.905414 O\n0.389684 0.721632 0.903751 O\n0.610316 0.278368 0.096249 O\n0.579355 0.880199 0.729337 O\n0.420645 0.119801 0.270663 O\n0.961093 0.793536 0.642628 O\n0.038907 0.206464 0.357372 O\n0.367403 0.707209 0.651396 O\n0.632597 0.292791 0.348604 O\n0.882342 0.928416 0.848055 O\n0.117658 0.071584 0.151945 O\n0.142696 0.836645 0.822939 O\n0.857304 0.163355 0.177061 O\n0.097102 0.006861 0.729997 O\n0.902898 0.993139 0.270003 O\n0.144938 0.573022 0.761273 O\n0.855062 0.426978 0.238727 O\n0.649292 0.670551 0.598314 O\n0.350708 0.329449 0.401686 O\n0.896187 0.535101 0.633502 O\n0.103813 0.464899 0.366498 O\n0.505127 0.810259 0.508057 O\n0.494873 0.189741 0.491943 O\n0.943293 0.396935 0.761412 O\n0.056707 0.603065 0.238588 O\n0.612748 0.885520 0.980149 O\n0.387252 0.114480 0.019851 O\n0.353579 0.894193 0.092850 O\n0.646421 0.105807 0.907150 O\n0.111937 0.387331 0.579758 O\n0.888063 0.612669 0.420242 O\n",
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"formula_full": "Al6 P8 H36 C6 N6 O32",
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{
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"structure_string": "V4 Cd2 P4 O20\n1.0\n0.000000 5.802426 8.116551\n3.636527 0.000000 8.116551\n3.636527 5.802426 0.000000\nV Cd P O\n4 2 4 20\ndirect\n0.635053 0.625230 0.093634 V\n0.156366 0.603917 0.614947 V\n0.646083 0.093634 0.625230 V\n0.624770 0.614947 0.603917 V\n0.000611 0.999389 0.999389 Cd\n0.250611 0.249389 0.249389 Cd\n0.797154 0.786178 0.202042 P\n0.047958 0.035374 0.452846 P\n0.214626 0.202042 0.786178 P\n0.463822 0.452846 0.035374 P\n0.867838 0.598776 0.344489 O\n0.390066 0.638966 0.891100 O\n0.358900 0.170132 0.859934 O\n0.973680 0.332729 0.997359 O\n0.335199 0.965302 0.690358 O\n0.917271 0.276320 0.553768 O\n0.672958 0.659266 0.823383 O\n0.651224 0.382162 0.061102 O\n0.844394 0.823383 0.659266 O\n0.696232 0.997359 0.332729 O\n0.252641 0.553768 0.276320 O\n0.590734 0.577042 0.405606 O\n0.188898 0.344489 0.598776 O\n0.905511 0.061102 0.382162 O\n0.559642 0.240859 0.914801 O\n0.426617 0.405606 0.577042 O\n0.079868 0.891100 0.638966 O\n0.009141 0.690358 0.965302 O\n0.611034 0.859934 0.170132 O\n0.284698 0.914801 0.240859 O\n",
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{
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"structure_string": "Lu12 Ir4\n1.0\n0.000000 0.000000 6.235124\n7.161365 0.000000 0.000000\n0.000000 9.030864 0.000000\nLu Ir\n12 4\ndirect\n0.328974 0.676705 0.062208 Lu\n0.171026 0.176705 0.437792 Lu\n0.671026 0.323295 0.562208 Lu\n0.828974 0.823295 0.937792 Lu\n0.671026 0.323295 0.937792 Lu\n0.828974 0.823295 0.562208 Lu\n0.328974 0.676705 0.437792 Lu\n0.171026 0.176705 0.062208 Lu\n0.867671 0.534986 0.250000 Lu\n0.632329 0.034986 0.250000 Lu\n0.132329 0.465014 0.750000 Lu\n0.367671 0.965014 0.750000 Lu\n0.045456 0.882493 0.250000 Ir\n0.454544 0.382493 0.250000 Ir\n0.954544 0.117507 0.750000 Ir\n0.545456 0.617507 0.750000 Ir\n",
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