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{
"id": "jvasp-119049",
"created_at": "2022-09-04T14:38:51.453918Z",
"updated_at": "2022-09-04T14:38:51.453927Z",
"structure_string": "U8 Ni1 Se17\n1.0\n8.078236 0.004279 1.447473\n3.345879 7.352755 1.447473\n-0.003816 -0.002457 10.817627\nU Ni Se\n8 1 17\ndirect\n0.820351 0.305469 0.296795 U\n0.305469 0.820349 0.296795 U\n0.179650 0.694531 0.703205 U\n0.694531 0.179650 0.703205 U\n0.201216 0.201216 0.545199 U\n0.798784 0.798783 0.454801 U\n0.679835 0.679834 0.985089 U\n0.320165 0.320165 0.014911 U\n0.000000 0.000000 0.000000 Ni\n0.520593 0.520592 0.830128 Se\n0.702954 0.702953 0.243147 Se\n0.297046 0.297046 0.756853 Se\n0.947984 0.947983 0.222224 Se\n0.052016 0.052016 0.777776 Se\n0.783130 0.783128 0.722547 Se\n0.216871 0.216871 0.277453 Se\n0.564994 0.181604 0.462604 Se\n0.052547 0.676775 0.975691 Se\n0.323225 0.947452 0.024309 Se\n0.947453 0.323224 0.024309 Se\n0.479407 0.479407 0.169872 Se\n0.181604 0.564993 0.462604 Se\n0.435007 0.818395 0.537396 Se\n0.818396 0.435006 0.537396 Se\n0.676776 0.052547 0.975691 Se\n-0.000000 -0.000000 0.500000 Se\n",
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{
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"created_at": "2022-09-04T14:38:51.049017Z",
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"structure_string": "Ba4 Y2 Mn6 O14\n1.0\n5.549571 0.000135 -0.095787\n2.843000 11.535273 2.726322\n0.136759 0.000131 5.548713\nBa Y Mn O\n4 2 6 14\ndirect\n0.587461 0.825078 0.087465 Ba\n0.087464 0.825078 0.587462 Ba\n0.912539 0.174914 0.412542 Ba\n0.412544 0.174914 0.912538 Ba\n0.749999 0.499998 0.250001 Y\n0.250003 0.499998 0.749998 Y\n0.325522 0.348941 0.325520 Mn\n0.674481 0.651051 0.674481 Mn\n0.173049 0.653907 0.173050 Mn\n0.826945 0.346105 0.826942 Mn\n0.500001 -0.000002 0.500001 Mn\n0.000001 -0.000001 0.000002 Mn\n0.584030 0.831958 0.584031 O\n0.083019 0.833954 0.083021 O\n0.061846 0.377050 0.561086 O\n0.561089 0.377050 0.061844 O\n0.438911 0.622957 0.938145 O\n0.938145 0.622957 0.438912 O\n0.750133 -0.000004 0.249873 O\n0.561562 0.375754 0.561560 O\n0.438431 0.624256 0.438431 O\n0.937326 0.624256 0.937326 O\n0.249872 -0.000005 0.750134 O\n0.916984 0.166045 0.916982 O\n0.062670 0.375755 0.062667 O\n0.415973 0.168032 0.415972 O\n",
"nsites": 26,
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"formula_full": "Ba4 Y2 Mn6 O14",
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{
"id": "jvasp-24023",
"created_at": "2022-09-04T14:37:34.297274Z",
"updated_at": "2022-09-04T14:37:34.297306Z",
"structure_string": "K2 B12 H12\n1.0\n6.407801 -0.000000 3.699546\n2.135934 6.041333 3.699546\n-0.000000 -0.000000 7.399091\nK B H\n2 12 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750001 K\n0.222298 0.777701 0.946594 B\n0.053406 0.777701 0.222299 B\n0.222298 0.946593 0.053408 B\n0.053407 0.222298 0.946593 B\n0.946593 0.053407 0.222299 B\n0.777701 0.222298 0.053407 B\n0.946593 0.777701 0.053408 B\n0.777701 0.946593 0.222300 B\n0.053406 0.946593 0.777702 B\n0.222299 0.053407 0.777702 B\n0.946593 0.222298 0.777702 B\n0.777701 0.053407 0.946594 B\n0.095057 0.620404 0.379597 H\n0.379596 0.904942 0.095058 H\n0.095057 0.379596 0.904943 H\n0.904943 0.095057 0.379597 H\n0.620404 0.379596 0.095058 H\n0.904943 0.620404 0.095058 H\n0.620404 0.904942 0.379597 H\n0.095057 0.904942 0.620405 H\n0.379596 0.095057 0.620404 H\n0.620404 0.095057 0.904943 H\n0.379596 0.620404 0.904944 H\n0.904943 0.379596 0.620405 H\n",
"nsites": 26,
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{
"id": "jvasp-45969",
"created_at": "2022-09-04T14:38:01.616308Z",
"updated_at": "2022-09-04T14:38:01.616327Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 4.942839 0.115693\n6.378307 0.000000 0.000000\n0.000000 -0.653872 -8.335854\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.208772 0.750000 0.103493 Li\n0.734817 0.982330 0.269846 Li\n0.734817 0.517671 0.269846 Li\n0.265184 0.482330 0.730154 Li\n0.265184 0.017671 0.730154 Li\n0.791229 0.250000 0.896507 Li\n0.208503 0.250000 0.335745 Mg\n0.791498 0.750000 0.664255 Mg\n0.731626 0.250000 0.588275 P\n0.268374 0.750000 0.411725 P\n0.318515 0.250000 0.040632 C\n0.681485 0.750000 0.959368 C\n0.497580 0.750000 0.835976 O\n0.835380 0.060537 0.693392 O\n0.835380 0.439464 0.693392 O\n0.414528 0.250000 0.563689 O\n0.162063 0.750000 0.577971 O\n0.837937 0.250000 0.422029 O\n0.066775 0.250000 0.068571 O\n0.164620 0.560537 0.306608 O\n0.164620 0.939464 0.306608 O\n0.502420 0.250000 0.164023 O\n0.609783 0.750000 0.104524 O\n0.390218 0.250000 0.895476 O\n0.585473 0.750000 0.436311 O\n0.933226 0.750000 0.931428 O\n",
"nsites": 26,
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],
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"density_atomic": 0.0991150178661446,
"volume": 262.3214983940491,
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"formula_full": "Li6 Mg2 P2 C2 O14",
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{
"id": "jvasp-24006",
"created_at": "2022-09-04T14:37:35.730767Z",
"updated_at": "2022-09-04T14:37:35.730798Z",
"structure_string": "Rb2 B12 H12\n1.0\n6.577479 -0.000000 3.797509\n2.192493 6.201307 3.797509\n0.000000 0.000000 7.595018\nRb B H\n2 12 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.216717 0.783283 0.948196 B\n0.051804 0.783283 0.216717 B\n0.216716 0.948196 0.051804 B\n0.051804 0.216717 0.948196 B\n0.948196 0.051804 0.216717 B\n0.783283 0.216717 0.051804 B\n0.948196 0.783283 0.051804 B\n0.783282 0.948196 0.216717 B\n0.051803 0.948196 0.783283 B\n0.216717 0.051804 0.783283 B\n0.948196 0.216717 0.783283 B\n0.783283 0.051804 0.948196 B\n0.091270 0.629618 0.370383 H\n0.370382 0.908730 0.091271 H\n0.091270 0.370383 0.908730 H\n0.908730 0.091270 0.370383 H\n0.629617 0.370383 0.091271 H\n0.908729 0.629618 0.091271 H\n0.629617 0.908730 0.370383 H\n0.091270 0.908730 0.629618 H\n0.370383 0.091270 0.629617 H\n0.629617 0.091270 0.908730 H\n0.370382 0.629618 0.908730 H\n0.908730 0.370383 0.629618 H\n",
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{
"id": "jvasp-59485",
"created_at": "2022-09-04T14:37:44.891182Z",
"updated_at": "2022-09-04T14:37:44.891202Z",
"structure_string": "Mn6 Al20\n1.0\n3.766152 -6.523166 0.000000\n3.766152 6.523166 0.000000\n-0.000000 0.000000 7.814368\nMn Al\n6 20\ndirect\n0.121746 0.243492 0.250000 Mn\n0.878254 0.121745 0.750000 Mn\n0.243492 0.121746 0.750000 Mn\n0.756508 0.878254 0.250000 Mn\n0.121745 0.878254 0.250000 Mn\n0.878254 0.756508 0.750000 Mn\n0.600123 0.800062 0.564959 Al\n0.399876 0.199938 0.064959 Al\n0.800062 0.600123 0.435041 Al\n0.800062 0.199938 0.064959 Al\n0.800062 0.600123 0.064959 Al\n0.199938 0.800062 0.935041 Al\n0.600123 0.800062 0.935041 Al\n0.399876 0.199938 0.435041 Al\n0.800062 0.199938 0.435041 Al\n0.457105 0.542894 0.250000 Al\n0.542895 0.085790 0.750000 Al\n0.199938 0.399876 0.564959 Al\n0.085790 0.542895 0.250000 Al\n0.914210 0.457105 0.750000 Al\n0.542894 0.457105 0.750000 Al\n0.457105 0.914210 0.250000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.199938 0.399876 0.935041 Al\n0.199938 0.800062 0.564959 Al\n",
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{
"id": "jvasp-26460",
"created_at": "2022-09-04T14:37:54.458638Z",
"updated_at": "2022-09-04T14:37:54.458666Z",
"structure_string": "Na4 Al4 B4 O14\n1.0\n2.431246 -4.211043 0.000000\n2.431246 4.211043 0.000000\n0.000000 -0.000000 15.269559\nNa Al B O\n4 4 4 14\ndirect\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.250000 Na\n0.333334 0.666668 0.363534 Al\n0.666668 0.333334 0.863534 Al\n0.333334 0.666668 0.136466 Al\n0.666668 0.333334 0.636466 Al\n0.666668 0.333334 0.398683 B\n0.333334 0.666668 0.898683 B\n0.666668 0.333334 0.101317 B\n0.333334 0.666668 0.601318 B\n0.040204 0.647065 0.898465 O\n0.606862 0.647065 0.601535 O\n0.393139 0.040204 0.101535 O\n0.647065 0.040204 0.398465 O\n0.352936 0.393140 0.898465 O\n0.606862 0.959798 0.898465 O\n0.959797 0.352937 0.101535 O\n0.040204 0.393139 0.601535 O\n0.352937 0.959797 0.601535 O\n0.959798 0.606862 0.398465 O\n0.393140 0.352936 0.398465 O\n0.666668 0.333334 0.750000 O\n0.647065 0.606862 0.101535 O\n0.333334 0.666668 0.250000 O\n",
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"formula_full": "Na4 Al4 B4 O14",
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{
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"created_at": "2022-09-04T14:38:01.572186Z",
"updated_at": "2022-09-04T14:38:01.572208Z",
"structure_string": "Li6 Cr1 Fe1 P2 C2 O14\n1.0\n0.000000 4.945344 0.075402\n6.332663 0.000000 0.000000\n0.000000 -0.816921 -8.581772\nLi Cr Fe P C O\n6 1 1 2 2 14\ndirect\n0.802176 0.500000 0.887916 Li\n0.275945 0.259978 0.729502 Li\n0.275945 0.740022 0.729502 Li\n0.721501 0.770527 0.269887 Li\n0.721501 0.229473 0.269887 Li\n0.195184 0.000000 0.104830 Li\n0.197431 0.500000 0.331562 Cr\n0.791424 0.000000 0.667384 Fe\n0.269870 0.000000 0.409073 P\n0.740570 0.500000 0.592436 P\n0.666656 0.000000 0.961767 C\n0.324399 0.500000 0.038935 C\n0.489454 0.500000 0.170480 O\n0.153874 0.811471 0.304988 O\n0.153874 0.188528 0.304988 O\n0.834674 0.500000 0.427705 O\n0.586510 0.000000 0.422786 O\n0.426060 0.500000 0.579678 O\n0.919222 0.000000 0.939939 O\n0.856519 0.689427 0.694321 O\n0.856519 0.310572 0.694321 O\n0.486626 0.000000 0.838611 O\n0.420016 0.500000 0.905505 O\n0.589131 0.000000 0.101037 O\n0.176206 0.000000 0.571786 O\n0.068707 0.500000 0.051170 O\n",
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{
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"created_at": "2022-09-04T14:37:55.942390Z",
"updated_at": "2022-09-04T14:37:55.942406Z",
"structure_string": "Hf12 Zn12 N2\n1.0\n-5.977285 -5.977285 0.000000\n-5.977285 -0.000000 -5.977285\n0.000000 -5.977285 -5.977285\nHf Zn N\n12 12 2\ndirect\n0.810307 0.810307 0.189692 Hf\n0.560307 0.939692 0.560307 Hf\n0.189692 0.189692 0.810307 Hf\n0.810307 0.189692 0.189692 Hf\n0.560307 0.939692 0.939692 Hf\n0.810307 0.189692 0.810307 Hf\n0.189692 0.810307 0.189692 Hf\n0.189692 0.810307 0.810307 Hf\n0.939692 0.560307 0.939692 Hf\n0.939692 0.560307 0.560307 Hf\n0.560307 0.560307 0.939692 Hf\n0.939692 0.939692 0.560307 Hf\n0.167100 0.498701 0.167100 Zn\n0.375000 0.375000 0.874999 Zn\n0.375000 0.874999 0.375000 Zn\n0.874999 0.375000 0.375000 Zn\n0.375000 0.375000 0.375000 Zn\n0.167100 0.167100 0.498701 Zn\n0.167100 0.167100 0.167100 Zn\n0.498701 0.167100 0.167100 Zn\n0.582900 0.582900 0.251299 Zn\n0.582900 0.251299 0.582900 Zn\n0.251299 0.582900 0.582900 Zn\n0.582900 0.582900 0.582900 Zn\n0.000000 0.000000 0.000000 N\n0.749999 0.749999 0.749999 N\n",
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{
"id": "jvasp-19026",
"created_at": "2022-09-04T14:37:39.474606Z",
"updated_at": "2022-09-04T14:37:39.474636Z",
"structure_string": "Na16 Sn2 Sb8\n1.0\n9.076012 -0.000000 5.240038\n3.025338 8.556946 5.240038\n0.000000 0.000000 10.480076\nNa Sn Sb\n16 2 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.146805 0.603195 0.603195 Na\n0.396805 0.853195 0.853195 Na\n0.603195 0.146805 0.603195 Na\n0.146805 0.146805 0.603195 Na\n0.146805 0.603195 0.146805 Na\n0.396805 0.853195 0.396805 Na\n0.853195 0.396805 0.853195 Na\n0.603195 0.603195 0.146805 Na\n0.396805 0.396805 0.853195 Na\n0.853195 0.853195 0.396806 Na\n0.603195 0.146805 0.146806 Na\n0.853195 0.396805 0.396806 Na\n0.000000 0.500000 -0.000000 Na\n0.500000 0.000000 0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.875000 0.875000 0.875001 Sn\n0.125000 0.125000 0.125000 Sn\n0.762574 0.762574 0.212280 Sb\n0.212280 0.762574 0.762574 Sb\n0.762574 0.212280 0.762574 Sb\n0.787720 0.237426 0.237426 Sb\n0.237426 0.787721 0.237426 Sb\n0.237426 0.237426 0.787721 Sb\n0.762574 0.762574 0.762574 Sb\n0.237426 0.237426 0.237426 Sb\n",
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{
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"created_at": "2022-09-04T14:37:45.235249Z",
"updated_at": "2022-09-04T14:37:45.235273Z",
"structure_string": "Ta8 Mn2 S16\n1.0\n3.313583 -5.739294 -0.000000\n3.313583 5.739294 0.000000\n0.000000 -0.000000 11.802437\nTa Mn S\n8 2 16\ndirect\n0.505068 0.010136 0.250000 Ta\n0.010136 0.505068 0.750000 Ta\n0.494931 0.505068 0.750000 Ta\n0.505068 0.494931 0.250000 Ta\n0.989863 0.494931 0.250000 Ta\n0.494931 0.989863 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666666 0.613569 S\n0.666666 0.333333 0.113569 S\n0.666666 0.333333 0.386431 S\n0.333333 0.666666 0.886432 S\n0.670063 0.835031 0.383887 S\n0.329937 0.164968 0.883888 S\n0.835031 0.670063 0.883888 S\n0.329937 0.164968 0.616113 S\n0.164968 0.329937 0.116113 S\n0.164968 0.835031 0.383887 S\n0.670063 0.835031 0.116113 S\n0.835031 0.164968 0.883888 S\n0.835031 0.164968 0.616113 S\n0.835031 0.670063 0.616113 S\n0.164968 0.835031 0.116113 S\n0.164968 0.329937 0.383887 S\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"S"
],
"chemical_system": "Mn-S-Ta",
"density": 7.65889538475144,
"density_atomic": 0.05791823724720388,
"volume": 448.90868983163335,
"volume_molar": 10.397658917512604,
"formula_full": "Ta8 Mn2 S16",
"formula_reduced": "Ta4MnS8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 4.286142618567639,
"spacegroup": 194
},
{
"id": "jvasp-45957",
"created_at": "2022-09-04T14:38:00.995472Z",
"updated_at": "2022-09-04T14:38:00.995505Z",
"structure_string": "Na6 Mg2 P2 C2 O14\n1.0\n0.000000 5.164816 0.004037\n6.621446 0.000000 0.000000\n0.000000 -0.063529 -8.871049\nNa Mg P C O\n6 2 2 2 14\ndirect\n0.236835 0.750000 0.081743 Na\n0.749290 0.994976 0.264706 Na\n0.749290 0.505025 0.264706 Na\n0.250710 0.494976 0.735294 Na\n0.250710 0.005025 0.735294 Na\n0.763166 0.250000 0.918257 Na\n0.216491 0.250000 0.353806 Mg\n0.783510 0.750000 0.646194 Mg\n0.707287 0.250000 0.584843 P\n0.292713 0.750000 0.415156 P\n0.269685 0.250000 0.063783 C\n0.730316 0.750000 0.936217 C\n0.526965 0.750000 0.848697 O\n0.778813 0.061769 0.681008 O\n0.778813 0.438231 0.681008 O\n0.409791 0.250000 0.553281 O\n0.149790 0.750000 0.567331 O\n0.850211 0.250000 0.432669 O\n0.707263 0.750000 0.081273 O\n0.221188 0.561769 0.318992 O\n0.221188 0.938232 0.318992 O\n0.473036 0.250000 0.151303 O\n0.042496 0.250000 0.125799 O\n0.957505 0.750000 0.874201 O\n0.590210 0.750000 0.446718 O\n0.292738 0.250000 0.918727 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Mg",
"P",
"C",
"O"
],
"chemical_system": "C-Mg-Na-O-P",
"density": 2.717666131044275,
"density_atomic": 0.08570242390642847,
"volume": 303.37531676335425,
"volume_molar": 7.026803310225027,
"formula_full": "Na6 Mg2 P2 C2 O14",
"formula_reduced": "Na3MgPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 1.9875273884615396,
"spacegroup": 11
}
]
}