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{
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{
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"spacegroup": 43
},
{
"id": "mp-1204832",
"created_at": "2022-09-04T14:43:14.641516Z",
"structure_string": "Ga6 Ni54 B28\n1.0\n10.715840 0.000000 0.000000\n0.000000 8.644925 0.000000\n0.000000 0.113728 8.815893\nGa Ni B\n6 54 28\ndirect\n0.250000 0.722328 0.670135 Ga\n0.750000 0.277672 0.329865 Ga\n0.250000 0.140605 0.836068 Ga\n0.750000 0.859395 0.163932 Ga\n0.250000 0.893804 0.246857 Ga\n0.750000 0.106196 0.753143 Ga\n0.250000 0.626489 0.369478 Ni\n0.750000 0.373511 0.630522 Ni\n0.250000 0.208522 0.174244 Ni\n0.750000 0.791478 0.825756 Ni\n0.250000 0.431170 0.758384 Ni\n0.750000 0.568830 0.241616 Ni\n0.250000 0.026916 0.570341 Ni\n0.750000 0.973084 0.429659 Ni\n0.250000 0.794648 0.977371 Ni\n0.750000 0.205352 0.022629 Ni\n0.114881 0.612141 0.128542 Ni\n0.614881 0.387859 0.871458 Ni\n0.885119 0.387859 0.871458 Ni\n0.385119 0.612141 0.128542 Ni\n0.099007 0.825740 0.483840 Ni\n0.599007 0.174260 0.516160 Ni\n0.900993 0.174260 0.516160 Ni\n0.400993 0.825740 0.483840 Ni\n0.107381 0.036877 0.037652 Ni\n0.607381 0.963123 0.962348 Ni\n0.892619 0.963123 0.962348 Ni\n0.392619 0.036877 0.037652 Ni\n0.121275 0.262704 0.581611 Ni\n0.621275 0.737296 0.418389 Ni\n0.878725 0.737296 0.418389 Ni\n0.378725 0.262704 0.581611 Ni\n0.106562 0.907679 0.776022 Ni\n0.606562 0.092321 0.223978 Ni\n0.893438 0.092321 0.223978 Ni\n0.393438 0.907679 0.776022 Ni\n0.100372 0.089000 0.350951 Ni\n0.600372 0.911000 0.649049 Ni\n0.899628 0.911000 0.649049 Ni\n0.399628 0.089000 0.350951 Ni\n0.093697 0.542454 0.570490 Ni\n0.593697 0.457546 0.429510 Ni\n0.906303 0.457546 0.429510 Ni\n0.406303 0.542454 0.570490 Ni\n0.116446 0.345135 0.982142 Ni\n0.616446 0.654865 0.017858 Ni\n0.883554 0.654865 0.017858 Ni\n0.383554 0.345135 0.982142 Ni\n0.005710 0.838408 0.214985 Ni\n0.505710 0.161592 0.785015 Ni\n0.994290 0.161592 0.785015 Ni\n0.494290 0.838408 0.214985 Ni\n0.085246 0.616275 0.849489 Ni\n0.585246 0.383725 0.150511 Ni\n0.914754 0.383725 0.150511 Ni\n0.414754 0.616275 0.849489 Ni\n0.118282 0.391364 0.313416 Ni\n0.618282 0.608636 0.686584 Ni\n0.881718 0.608636 0.686584 Ni\n0.381718 0.391364 0.313416 Ni\n0.250000 0.423363 0.501906 B\n0.750000 0.576637 0.498094 B\n0.250000 0.444267 0.144694 B\n0.750000 0.555733 0.855306 B\n0.250000 0.227141 0.411166 B\n0.750000 0.772859 0.588834 B\n0.250000 0.543456 0.965405 B\n0.750000 0.456544 0.034595 B\n0.052404 0.218913 0.169618 B\n0.552404 0.781087 0.830382 B\n0.947596 0.781087 0.830382 B\n0.447596 0.218913 0.169618 B\n0.051704 0.811517 0.989556 B\n0.551704 0.188483 0.010444 B\n0.948296 0.188483 0.010444 B\n0.448296 0.811517 0.989556 B\n0.060442 0.398928 0.766210 B\n0.560442 0.601072 0.233790 B\n0.939558 0.601072 0.233790 B\n0.439558 0.398928 0.766210 B\n0.946074 0.963462 0.418132 B\n0.446074 0.036538 0.581868 B\n0.053926 0.036538 0.581868 B\n0.553926 0.963462 0.418132 B\n0.057268 0.633441 0.360859 B\n0.557268 0.366559 0.639141 B\n0.942732 0.366559 0.639141 B\n0.442732 0.633441 0.360859 B\n",
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"elements": [
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],
"chemical_system": "B-Ga-Ni",
"density": 7.910420958944423,
"density_atomic": 0.10775288611960421,
"volume": 816.6834612886491,
"volume_molar": 5.588844045732109,
"formula_full": "Ga6 Ni54 B28",
"formula_reduced": "Ga3Ni27B14",
"formula_anonymous": "A3B14C27",
"energy": -545.47969194,
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"updated_at": "2021-11-28T01:36:06.787000Z",
"spacegroup": 11
},
{
"id": "mp-973951",
"created_at": "2022-09-04T14:43:14.643646Z",
"structure_string": "Lu2 Cu1 Rh1\n1.0\n0.000000 3.378911 3.378911\n3.378911 0.000000 3.378911\n3.378911 3.378911 0.000000\nLu Cu Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Lu2 Cu1 Rh1",
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},
{
"id": "mp-1016333",
"created_at": "2022-09-04T14:43:14.650624Z",
"structure_string": "Ba1 Mg7\n1.0\n3.471437 -6.012706 0.000000\n3.471437 6.012706 0.000000\n0.000000 0.000000 5.304635\nBa Mg\n1 7\ndirect\n0.000000 0.000000 0.500000 Ba\n0.011684 0.505842 0.500000 Mg\n0.494158 0.505842 0.500000 Mg\n0.494158 0.988316 0.500000 Mg\n0.180175 0.360350 0.000000 Mg\n0.180175 0.819825 0.000000 Mg\n0.639650 0.819825 0.000000 Mg\n0.666667 0.333333 0.000000 Mg\n",
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{
"id": "mp-690200",
"created_at": "2022-09-04T14:43:14.657011Z",
"structure_string": "Na2 Nb18 Tl7 P9 O72\n1.0\n8.616546 0.000000 0.000000\n-2.202571 8.338602 0.000000\n-0.018409 -0.161053 23.570819\nNa Nb Tl P O\n2 18 7 9 72\ndirect\n0.673756 0.669347 0.331647 Na\n0.004583 0.001093 0.000110 Na\n0.314928 0.525035 0.822283 Nb\n0.579142 0.702590 0.950376 Nb\n0.615264 0.753939 0.718969 Nb\n0.662729 0.859873 0.486980 Nb\n0.797315 0.015113 0.847692 Nb\n0.676194 0.376464 0.777960 Nb\n0.920158 0.029167 0.620840 Nb\n0.966842 0.075257 0.379923 Nb\n0.991759 0.190452 0.153963 Nb\n0.956755 0.652880 0.885843 Nb\n0.151852 0.329050 0.509437 Nb\n0.020507 0.690061 0.449896 Nb\n0.252931 0.367199 0.282607 Nb\n0.294921 0.413652 0.049629 Nb\n0.303975 0.983155 0.552650 Nb\n0.477047 0.674639 0.178240 Nb\n0.348760 0.030884 0.115883 Nb\n0.636394 0.319426 0.217629 Nb\n0.610414 0.205145 0.972331 Tl\n0.767423 0.597955 0.585234 Tl\n0.041518 0.481263 0.646072 Tl\n0.287022 0.061697 0.833822 Tl\n0.195208 0.803782 0.293182 Tl\n0.522650 0.199987 0.410727 Tl\n0.870121 0.550630 0.082653 Tl\n0.070205 0.307986 0.925791 P\n0.405416 0.636939 0.588233 P\n0.571488 0.108911 0.664156 P\n0.741812 0.975521 0.255645 P\n0.896901 0.434720 0.333432 P\n0.227486 0.771737 0.000649 P\n0.025657 0.246242 0.747766 P\n0.368059 0.591474 0.407995 P\n0.695991 0.924163 0.075605 P\n0.101533 0.783557 0.955142 O\n0.158551 0.632109 0.844677 O\n0.152563 0.284231 0.982706 O\n0.199362 0.334946 0.878499 O\n0.446570 0.108206 0.617127 O\n0.396661 0.813295 0.973985 O\n0.562480 0.231235 0.711566 O\n0.494815 0.963282 0.506111 O\n0.416167 0.663749 0.763356 O\n0.531019 0.940523 0.691547 O\n0.463594 0.614731 0.883662 O\n0.497235 0.628112 0.644185 O\n0.528904 0.666690 0.538980 O\n0.479262 0.373796 0.810881 O\n0.771649 0.446319 0.287009 O\n0.660676 0.914591 0.906389 O\n0.741186 0.152201 0.637626 O\n0.887894 0.564792 0.378281 O\n0.707435 0.870262 0.784511 O\n0.825524 0.303817 0.172624 O\n0.765184 0.003610 0.431356 O\n0.853359 0.267443 0.360509 O\n0.793707 0.931607 0.554036 O\n0.692426 0.563868 0.729141 O\n0.822651 0.950236 0.312913 O\n0.810290 0.856706 0.668262 O\n0.767893 0.633104 0.938993 O\n0.870032 0.009811 0.208645 O\n0.819151 0.709002 0.476545 O\n0.697651 0.178030 0.828216 O\n0.009472 0.233819 0.566568 O\n0.818406 0.518442 0.832413 O\n0.066664 0.478197 0.306659 O\n0.996962 0.116618 0.793799 O\n0.948869 0.853142 0.860281 O\n0.218687 0.900428 0.046442 O\n0.062529 0.201786 0.444928 O\n0.042353 0.170559 0.688473 O\n0.087390 0.335635 0.096505 O\n0.183739 0.604834 0.028684 O\n0.890201 0.332697 0.743875 O\n0.131213 0.285803 0.215971 O\n0.034068 0.890723 0.393213 O\n0.143123 0.187858 0.330128 O\n0.108388 0.967279 0.602115 O\n0.985139 0.443246 0.930737 O\n0.151291 0.051025 0.142157 O\n0.040185 0.504539 0.490155 O\n0.942773 0.145992 0.915036 O\n0.335272 0.579094 0.236090 O\n0.157011 0.845391 0.498575 O\n0.335900 0.460803 0.453699 O\n0.297019 0.180590 0.519593 O\n0.384769 0.537074 0.115787 O\n0.390025 0.513564 0.349585 O\n0.230900 0.677387 0.402666 O\n0.369805 0.230826 0.061329 O\n0.185030 0.372828 0.760356 O\n0.470436 0.525121 0.999496 O\n0.440494 0.302385 0.269769 O\n0.315109 0.768621 0.592929 O\n0.369113 0.843521 0.157675 O\n0.282697 0.474215 0.576354 O\n0.488852 0.181872 0.165836 O\n0.662019 0.796187 0.122417 O\n0.621705 0.518929 0.189715 O\n0.719596 0.843470 0.018323 O\n0.561774 0.013241 0.069764 O\n0.529086 0.719017 0.419358 O\n0.657139 0.111519 0.261469 O\n0.616003 0.814114 0.244013 O\n0.857488 0.050518 0.087228 O\n",
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{
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"structure_string": "Ti1 Fe5 O8\n1.0\n5.287126 -3.033605 0.000000\n5.287126 3.033605 0.000000\n3.546527 0.000000 4.957681\nTi Fe O\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Ti\n0.129234 0.129234 0.129234 Fe\n0.870766 0.870766 0.870766 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.257357 0.257357 0.257357 O\n0.738791 0.265880 0.265880 O\n0.265880 0.265880 0.738791 O\n0.265880 0.738791 0.265880 O\n0.742643 0.742643 0.742643 O\n0.261209 0.734120 0.734120 O\n0.734120 0.734120 0.261209 O\n0.734120 0.261209 0.734120 O\n",
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{
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{
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{
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