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{
"id": "jvasp-36555",
"created_at": "2022-09-04T14:37:28.871119Z",
"updated_at": "2022-09-04T14:37:28.871136Z",
"structure_string": "Cr12 N8\n1.0\n4.763773 0.000000 0.000000\n0.000000 5.158279 0.000000\n0.000000 0.000000 7.404823\nCr N\n12 8\ndirect\n0.384007 0.601840 0.833788 Cr\n0.430549 0.750000 0.500000 Cr\n0.069451 0.250000 0.000000 Cr\n0.930549 0.750000 0.000000 Cr\n0.615993 0.101840 0.833788 Cr\n0.884006 0.601840 0.666211 Cr\n0.569450 0.250000 0.500000 Cr\n0.615993 0.398160 0.166211 Cr\n0.384007 0.898160 0.166211 Cr\n0.115993 0.398160 0.333789 Cr\n0.115993 0.101840 0.666211 Cr\n0.884006 0.898160 0.333789 Cr\n0.751897 0.547128 0.392539 N\n0.251898 0.547128 0.107461 N\n0.248102 0.047128 0.392539 N\n0.248102 0.452872 0.607461 N\n0.251898 0.952872 0.892539 N\n0.748102 0.452872 0.892539 N\n0.751897 0.952872 0.607461 N\n0.748102 0.047128 0.107461 N\n",
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{
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"structure_string": "Nb3 Sn1 Ge1 Mo3\n1.0\n5.143372 -0.002414 0.007274\n0.007260 5.143367 0.007274\n-0.002418 -0.002414 5.143376\nNb Sn Ge Mo\n3 1 1 3\ndirect\n0.255574 0.998301 0.500579 Nb\n0.998300 0.500581 0.255573 Nb\n0.500580 0.255576 0.998300 Nb\n0.998809 0.998812 0.998809 Sn\n0.499938 0.499940 0.499938 Ge\n0.747484 0.998724 0.500590 Mo\n0.998722 0.500592 0.747484 Mo\n0.500590 0.747486 0.998722 Mo\n",
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"formula_full": "Nb3 Sn1 Ge1 Mo3",
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{
"id": "jvasp-80979",
"created_at": "2022-09-04T14:37:14.392112Z",
"updated_at": "2022-09-04T14:37:14.392127Z",
"structure_string": "Li1 Os2 W1\n1.0\n-10.618816 -0.032543 -1.730215\n-7.250724 -1.255835 0.817380\n-5.074013 2.819757 -1.038427\nLi Os W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.736848 0.031797 -0.014134 Os\n0.263154 -0.031799 0.014135 Os\n0.500001 -0.000001 0.000000 W\n",
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"spacegroup": 12
},
{
"id": "jvasp-36556",
"created_at": "2022-09-04T14:37:28.840204Z",
"updated_at": "2022-09-04T14:37:28.840221Z",
"structure_string": "Cr3 N2\n1.0\n-1.370333 -2.373719 -0.004117\n-1.370534 2.373836 0.000000\n0.009466 0.005464 -6.921161\nCr N\n3 2\ndirect\n0.333609 0.666803 0.648011 Cr\n0.666387 0.333192 0.351990 Cr\n0.000000 0.000000 0.000000 Cr\n0.333148 0.666574 0.184793 N\n0.666848 0.333421 0.815207 N\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.11103551023596937,
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},
{
"id": "jvasp-56567",
"created_at": "2022-09-04T14:38:35.384302Z",
"updated_at": "2022-09-04T14:38:35.384316Z",
"structure_string": "Mo12 Pt8 N4\n1.0\n6.895414 -0.000000 0.000000\n0.000000 6.895414 -0.000000\n-0.000000 0.000000 6.895414\nMo Pt N\n12 8 4\ndirect\n0.625000 0.700564 0.950564 Mo\n0.799435 0.049435 0.125000 Mo\n0.125000 0.799435 0.049435 Mo\n0.299435 0.450564 0.875000 Mo\n0.049435 0.125000 0.799435 Mo\n0.875000 0.299435 0.450564 Mo\n0.950564 0.625000 0.700564 Mo\n0.375000 0.200565 0.549435 Mo\n0.549435 0.375000 0.200565 Mo\n0.700564 0.950564 0.625000 Mo\n0.450564 0.875000 0.299435 Mo\n0.200565 0.549435 0.375000 Mo\n0.943434 0.443434 0.056565 Pt\n0.056565 0.943434 0.443434 Pt\n0.556565 0.556565 0.556565 Pt\n0.693434 0.306565 0.806565 Pt\n0.806565 0.693434 0.306565 Pt\n0.306565 0.806565 0.693434 Pt\n0.193435 0.193435 0.193435 Pt\n0.443434 0.056565 0.943434 Pt\n0.125000 0.375000 0.625000 N\n0.375000 0.625000 0.125000 N\n0.875000 0.875000 0.875000 N\n0.625000 0.125000 0.375000 N\n",
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"density_atomic": 0.0732032230307395,
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"formula_full": "Mo12 Pt8 N4",
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"formula_anonymous": "AB2C3",
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"spacegroup": 213
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{
"id": "jvasp-41140",
"created_at": "2022-09-04T14:37:37.467725Z",
"updated_at": "2022-09-04T14:37:37.467758Z",
"structure_string": "Hf2 Co1 Re1\n1.0\n-0.000001 3.213595 3.213592\n3.213596 -0.000002 3.213593\n3.213597 3.213597 -0.000002\nHf Co Re\n2 1 1\ndirect\n1.000000 0.000000 0.000001 Hf\n0.500000 0.500000 0.500001 Hf\n0.250000 0.250000 0.250002 Co\n0.750002 0.750000 0.750001 Re\n",
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"spacegroup": 225
},
{
"id": "jvasp-119434",
"created_at": "2022-09-04T14:38:49.659534Z",
"updated_at": "2022-09-04T14:38:49.659557Z",
"structure_string": "Nb10 Si6 P2\n1.0\n7.812390 0.000000 0.000000\n-3.906194 6.765729 0.000000\n0.000000 0.000000 5.443845\nNb Si P\n10 6 2\ndirect\n0.666667 0.333333 -0.000000 Nb\n0.000000 0.734687 0.250000 Nb\n0.265313 0.265313 0.250000 Nb\n0.000000 0.265313 0.750001 Nb\n0.265313 -0.000000 0.750001 Nb\n0.734687 -0.000000 0.250000 Nb\n0.666667 0.333333 0.500000 Nb\n0.333334 0.666667 0.500000 Nb\n0.333334 0.666667 -0.000000 Nb\n0.734688 0.734687 0.750001 Nb\n0.399412 0.399412 0.750001 Si\n0.600588 -0.000000 0.750001 Si\n0.000000 0.600588 0.750001 Si\n0.600589 0.600588 0.250000 Si\n0.399412 -0.000000 0.250000 Si\n0.000000 0.399412 0.250000 Si\n0.000000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 P\n",
"nsites": 18,
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"density_atomic": 0.06255589473835019,
"volume": 287.7426671824904,
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"formula_full": "Nb10 Si6 P2",
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"formula_anonymous": "AB3C5",
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"spacegroup": 193
},
{
"id": "jvasp-98049",
"created_at": "2022-09-04T14:36:03.330776Z",
"updated_at": "2022-09-04T14:36:03.330802Z",
"structure_string": "Ta6 Fe16 Si7\n1.0\n6.849389 0.000000 3.954496\n2.283130 6.457665 3.954496\n0.000000 0.000000 7.908993\nTa Fe Si\n6 16 7\ndirect\n0.796846 0.796847 0.203154 Ta\n0.203154 0.796847 0.796846 Ta\n0.203154 0.796847 0.203154 Ta\n0.796846 0.203154 0.796846 Ta\n0.203154 0.203154 0.796846 Ta\n0.796846 0.203154 0.203154 Ta\n0.172998 0.172998 0.481006 Fe\n0.827002 0.827003 0.827002 Fe\n0.827002 0.827003 0.518994 Fe\n0.380278 0.380278 0.380278 Fe\n0.619722 0.619723 0.140834 Fe\n0.140833 0.619723 0.619722 Fe\n0.619722 0.140834 0.619722 Fe\n0.859166 0.380278 0.380278 Fe\n0.380278 0.859167 0.380278 Fe\n0.172998 0.481007 0.172998 Fe\n0.481006 0.172998 0.172998 Fe\n0.619722 0.619723 0.619722 Fe\n0.518994 0.827003 0.827002 Fe\n0.380278 0.380278 0.859166 Fe\n0.172998 0.172998 0.172998 Fe\n0.827002 0.518994 0.827002 Fe\n0.500000 -0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n-0.000000 -0.000000 0.500000 Si\n0.500000 -0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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"elements": [
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"density": 10.328106053311158,
"density_atomic": 0.08289903271161986,
"volume": 349.8231408909444,
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"formula_full": "Ta6 Fe16 Si7",
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{
"id": "jvasp-97934",
"created_at": "2022-09-04T14:36:08.316608Z",
"updated_at": "2022-09-04T14:36:08.316622Z",
"structure_string": "K1 Mn1 H24 C14 N8\n1.0\n-4.327790 4.327790 6.055276\n4.327790 -4.327790 6.055276\n4.327790 4.327790 -6.055276\nK Mn H C N\n1 1 24 14 8\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.461635 0.184195 0.385878 H\n0.798317 0.075757 0.614122 H\n0.075757 0.461635 0.277440 H\n0.538365 0.815805 0.614122 H\n0.201683 0.924244 0.385878 H\n0.815805 0.201683 0.277440 H\n0.924244 0.538365 0.722560 H\n0.627654 0.293173 0.673194 H\n0.619979 -0.045540 0.326806 H\n0.293173 0.619979 0.665519 H\n-0.045540 0.627654 0.334481 H\n0.184195 0.798317 0.722560 H\n0.380021 0.045540 0.673194 H\n0.706827 0.380021 0.334481 H\n0.045540 0.372346 0.665519 H\n0.596351 0.433777 0.567341 H\n0.866436 0.029009 0.432659 H\n0.433777 0.866436 0.837427 H\n0.029009 0.596351 0.162573 H\n0.403650 0.566223 0.432659 H\n0.133564 -0.029009 0.567341 H\n0.372347 0.706827 0.326806 H\n0.566223 0.133564 0.162573 H\n-0.029009 0.403649 0.837427 H\n0.403310 0.706269 0.465979 C\n0.062669 0.596690 0.302959 C\n0.596690 0.293731 0.534021 C\n0.759710 0.062669 0.465979 C\n0.240290 0.937331 0.534021 C\n0.293731 0.759710 0.697041 C\n0.706269 0.240290 0.302959 C\n0.134579 0.185033 0.319612 C\n0.865422 0.814967 0.680388 C\n0.814967 0.134579 0.949546 C\n0.185033 0.865422 0.050454 C\n0.163788 0.163788 -0.000000 C\n0.836213 0.836213 -0.000000 C\n0.937331 0.403310 0.697041 C\n0.750000 0.250000 0.500000 N\n0.739270 0.739270 -0.000000 N\n0.260730 0.260730 0.000000 N\n0.292013 0.781802 0.073814 N\n0.707988 0.218198 0.926186 N\n0.218198 0.292012 0.510210 N\n0.781802 0.707988 0.489790 N\n0.250000 0.750000 0.500000 N\n",
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{
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"created_at": "2022-09-04T14:38:33.753192Z",
"updated_at": "2022-09-04T14:38:33.753227Z",
"structure_string": "Na2 B30\n1.0\n5.344620 -0.000000 2.349816\n2.147399 6.525366 2.368811\n-0.005933 -0.022016 7.266530\nNa B\n2 30\ndirect\n0.750000 0.912557 0.587444 Na\n0.250000 0.087443 0.412557 Na\n0.665970 0.546206 0.616917 B\n0.829092 0.453794 0.383083 B\n0.834031 0.883083 0.953794 B\n0.670908 0.116917 0.046206 B\n0.334031 0.453794 0.383083 B\n0.170908 0.546206 0.616917 B\n0.165970 0.116917 0.046206 B\n0.329093 0.883083 0.953794 B\n0.613912 0.712460 0.381153 B\n0.707525 0.287540 0.618848 B\n0.886089 0.118847 0.787541 B\n0.792475 0.881153 0.212460 B\n0.386088 0.287540 0.618847 B\n0.292476 0.712460 0.381153 B\n0.250000 0.494356 0.005645 B\n0.645665 0.750880 0.957791 B\n0.354335 0.249120 0.042209 B\n0.854336 0.542209 0.749120 B\n0.145664 0.457791 0.250880 B\n0.664786 0.286885 0.383545 B\n0.335215 0.713115 0.616455 B\n0.835215 0.116455 0.213115 B\n0.164786 0.883545 0.786885 B\n0.603042 0.547812 0.246104 B\n0.396959 0.452188 0.753896 B\n0.896959 0.253895 0.952189 B\n0.103042 0.746105 0.047811 B\n0.750001 0.505644 0.994356 B\n0.207525 0.118847 0.787540 B\n0.113912 0.881153 0.212460 B\n",
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{
"id": "jvasp-96665",
"created_at": "2022-09-04T14:35:41.365769Z",
"updated_at": "2022-09-04T14:35:41.365787Z",
"structure_string": "Ta6 Fe16 Si7\n1.0\n6.861847 -0.000000 3.961689\n2.287282 6.469410 3.961689\n-0.000000 -0.000000 7.923377\nTa Fe Si\n6 16 7\ndirect\n0.796826 0.796826 0.203174 Ta\n0.203174 0.796826 0.796826 Ta\n0.203174 0.796826 0.203174 Ta\n0.796826 0.203174 0.796826 Ta\n0.203174 0.203174 0.796826 Ta\n0.796826 0.203174 0.203174 Ta\n0.172923 0.172923 0.481232 Fe\n0.827077 0.827077 0.827077 Fe\n0.827077 0.827077 0.518768 Fe\n0.380257 0.380257 0.380257 Fe\n0.619743 0.619743 0.140772 Fe\n0.140772 0.619743 0.619743 Fe\n0.619743 0.140772 0.619743 Fe\n0.859228 0.380257 0.380257 Fe\n0.380257 0.859228 0.380257 Fe\n0.172923 0.481232 0.172923 Fe\n0.481232 0.172923 0.172923 Fe\n0.619743 0.619743 0.619743 Fe\n0.518768 0.827077 0.827077 Fe\n0.380257 0.380257 0.859228 Fe\n0.172923 0.172923 0.172923 Fe\n0.827077 0.518768 0.827077 Fe\n0.500000 0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
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{
"id": "jvasp-112236",
"created_at": "2022-09-04T14:38:44.643292Z",
"updated_at": "2022-09-04T14:38:44.643319Z",
"structure_string": "H24 C20 O2\n1.0\n6.252340 -0.005683 -0.783800\n-2.658177 6.767634 -1.351628\n-0.045809 0.099452 9.226217\nH C O\n24 20 2\ndirect\n0.817657 0.565532 0.833031 H\n0.616666 0.137973 0.985595 H\n0.777856 0.391118 0.002059 H\n0.222144 0.608882 -0.002060 H\n0.536088 0.318624 0.090780 H\n0.463911 0.681375 0.909220 H\n0.391564 0.209636 0.608102 H\n0.608436 0.790363 0.391898 H\n0.452850 0.297794 0.805818 H\n0.547149 0.702206 0.194182 H\n0.394307 0.447063 0.685376 H\n0.605692 0.552937 0.314624 H\n0.383333 0.862026 0.014405 H\n0.156429 0.928487 0.175509 H\n0.843570 0.071513 0.824491 H\n0.725124 0.745546 0.621012 H\n0.274875 0.254454 0.378988 H\n0.726216 0.512253 0.538442 H\n0.182342 0.434467 0.166969 H\n0.256599 0.881134 0.411523 H\n0.743400 0.118866 0.588477 H\n0.851016 0.850853 0.077552 H\n0.148983 0.149146 0.922448 H\n0.273783 0.487746 0.461558 H\n0.684993 0.284588 0.062647 C\n0.921748 0.188953 0.577298 C\n0.315006 0.715412 0.937353 C\n0.347420 0.295617 0.700994 C\n0.652579 0.704383 0.299006 C\n0.025779 0.140559 0.824493 C\n0.974220 0.859441 0.175507 C\n0.095921 0.207548 0.704646 C\n0.904078 0.792451 0.295354 C\n0.078251 0.811047 0.422702 C\n0.070573 0.364106 0.237905 C\n0.049671 0.756036 0.553828 C\n0.164576 0.342568 0.389153 C\n0.835423 0.657431 0.610847 C\n0.929426 0.635894 0.762095 C\n0.838641 0.289065 0.201470 C\n0.161358 0.710935 0.798530 C\n0.749597 0.208894 0.326641 C\n0.250402 0.791106 0.673359 C\n0.950328 0.243964 0.446172 C\n0.457900 0.871962 0.670923 O\n0.542099 0.128038 0.329077 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.2586066464139616,
"density_atomic": 0.11762933250304722,
"volume": 391.05892230416555,
"volume_molar": 5.119591033846932,
"formula_full": "H24 C20 O2",
"formula_reduced": "H12C10O",
"formula_anonymous": "AB10C12",
"energy_above_hull": 5.17745754347826,
"spacegroup": 2
}
]
}