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{
"id": "jvasp-116608",
"created_at": "2022-09-04T14:38:43.807567Z",
"updated_at": "2022-09-04T14:38:43.807583Z",
"structure_string": "Nb6 Se10 Br14\n1.0\n13.182626 0.000000 0.000000\n-0.000000 7.355514 2.397674\n0.000000 -0.337809 8.426090\nNb Se Br\n6 10 14\ndirect\n0.393184 0.519287 0.442396 Nb\n0.606816 0.480712 0.557604 Nb\n0.893184 0.480712 0.557604 Nb\n0.106816 0.519287 0.442396 Nb\n0.250000 0.898442 0.012677 Nb\n0.750000 0.101557 0.987323 Nb\n0.025947 0.697454 0.641292 Se\n0.525947 0.302545 0.358707 Se\n0.474053 0.697454 0.641292 Se\n0.529356 0.782719 0.366323 Se\n0.974053 0.302545 0.358707 Se\n0.029356 0.217281 0.633677 Se\n0.970644 0.782719 0.366323 Se\n0.750000 0.077772 0.264396 Se\n0.250000 0.922227 0.735604 Se\n0.470644 0.217281 0.633677 Se\n0.750000 0.700061 0.638728 Br\n0.250000 0.299938 0.361272 Br\n0.750000 0.203387 0.631276 Br\n0.250000 0.796612 0.368723 Br\n0.113154 0.115894 0.036096 Br\n0.886847 0.884105 0.963904 Br\n0.386846 0.115894 0.036096 Br\n0.113868 0.627858 0.091008 Br\n0.886132 0.372141 0.908992 Br\n0.613869 0.372141 0.908992 Br\n0.386132 0.627858 0.091008 Br\n0.250000 0.448396 0.694577 Br\n0.613154 0.884105 0.963904 Br\n0.750000 0.551603 0.305423 Br\n",
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{
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"updated_at": "2022-09-04T14:38:44.180439Z",
"structure_string": "Co4 As2 Cl2 O8\n1.0\n6.653341 -0.000000 0.000000\n0.000000 4.936594 0.120810\n-0.000000 -0.008249 6.791322\nCo As Cl O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.339662 0.735964 Co\n0.500000 -0.000000 -0.000000 Co\n0.750000 0.660337 0.264036 Co\n0.750000 0.506278 0.756151 As\n0.250000 0.493721 0.243849 As\n0.250000 0.815656 0.766289 Cl\n0.750000 0.184343 0.233710 Cl\n0.043938 0.708482 0.209728 O\n0.250000 0.307788 0.457098 O\n0.456062 0.708482 0.209728 O\n0.956062 0.291517 0.790272 O\n0.750000 0.692211 0.542901 O\n0.250000 0.244776 0.058950 O\n0.543938 0.291517 0.790272 O\n0.750000 0.755223 0.941050 O\n",
"nsites": 16,
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"density_atomic": 0.07172747741083638,
"volume": 223.06653708670322,
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"formula_full": "Co4 As2 Cl2 O8",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-112787",
"created_at": "2022-09-04T14:38:44.201816Z",
"updated_at": "2022-09-04T14:38:44.201843Z",
"structure_string": "Ba4 Mn2 Ni2 Cl2 F14\n1.0\n5.862556 0.000000 0.000000\n-0.000000 7.358345 2.152924\n-0.000000 0.012015 8.940619\nBa Mn Ni Cl F\n4 2 2 2 14\ndirect\n0.250000 0.700565 0.070756 Ba\n0.750000 0.299436 0.929243 Ba\n0.750000 0.328405 0.410086 Ba\n0.250000 0.671596 0.589914 Ba\n0.250000 0.170187 0.732837 Mn\n0.750000 0.829815 0.267162 Mn\n0.750000 0.810133 0.826485 Ni\n0.250000 0.189868 0.173515 Ni\n0.250000 0.121695 0.459422 Cl\n0.750000 0.878306 0.540577 Cl\n0.998416 0.362754 0.653191 F\n0.501584 0.362754 0.653191 F\n0.750000 0.746975 0.065807 F\n-0.000917 0.010594 0.170500 F\n0.498416 0.637247 0.346808 F\n0.500917 0.010594 0.170500 F\n0.499083 0.989408 0.829499 F\n0.000917 0.989408 0.829499 F\n0.994278 0.622051 0.842189 F\n0.494277 0.377950 0.157811 F\n0.250000 0.253026 0.934192 F\n0.001584 0.637247 0.346808 F\n0.505723 0.622051 0.842189 F\n0.005723 0.377950 0.157811 F\n",
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{
"id": "jvasp-113174",
"created_at": "2022-09-04T14:38:44.222771Z",
"updated_at": "2022-09-04T14:38:44.222788Z",
"structure_string": "Fe4 P6 O20\n1.0\n8.388048 -0.000000 0.000000\n0.000000 4.668585 0.623421\n-0.000000 -0.021032 8.932542\nFe P O\n4 6 20\ndirect\n0.429344 0.044618 0.672538 Fe\n0.929344 0.955382 0.327462 Fe\n0.570656 0.955382 0.327462 Fe\n0.070656 0.044618 0.672538 Fe\n0.750000 0.387099 0.537270 P\n0.250000 0.467250 0.853419 P\n0.250000 0.337023 0.185857 P\n0.250000 0.612901 0.462730 P\n0.750000 0.662977 0.814143 P\n0.750000 0.532750 0.146581 P\n0.902220 0.694894 0.175102 O\n0.597020 0.220971 0.508205 O\n0.750000 0.694551 0.455172 O\n0.097780 0.305105 0.824897 O\n0.597781 0.694894 0.175102 O\n0.402598 0.172811 0.209453 O\n0.097020 0.779028 0.491794 O\n0.750000 0.225739 0.233932 O\n0.097403 0.172811 0.209453 O\n0.402220 0.305105 0.824897 O\n0.902981 0.220971 0.508205 O\n0.902598 0.827188 0.790547 O\n0.250000 0.529546 0.025723 O\n0.402980 0.779028 0.491794 O\n0.597403 0.827188 0.790547 O\n0.250000 0.305448 0.544828 O\n0.750000 0.470454 0.974276 O\n0.250000 0.597792 0.285214 O\n0.750000 0.402208 0.714786 O\n0.250000 0.774261 0.766068 O\n",
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"density_atomic": 0.08573605251988124,
"volume": 349.91114144243267,
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"formula_full": "Fe4 P6 O20",
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{
"id": "jvasp-111981",
"created_at": "2022-09-04T14:38:45.024012Z",
"updated_at": "2022-09-04T14:38:45.024040Z",
"structure_string": "Li4 V2 As2 C2 O14\n1.0\n5.009046 -0.015142 -0.000001\n0.542236 8.596705 0.000072\n0.000014 0.000047 6.525696\nLi V As C O\n4 2 2 2 14\ndirect\n0.219730 0.207444 0.510356 Li\n0.219730 0.207443 0.989638 Li\n0.780279 0.792564 0.489640 Li\n0.780280 0.792563 0.010365 Li\n0.204541 0.667744 0.250000 V\n0.795460 0.332254 0.750001 V\n0.713029 0.415818 0.250000 As\n0.286973 0.584182 0.750000 As\n0.724827 0.048566 0.750001 C\n0.275172 0.951435 0.249999 C\n0.827161 0.306528 0.455151 O\n0.827144 0.306525 0.044852 O\n0.630877 0.554089 0.749993 O\n0.369120 0.445908 0.250008 O\n0.834489 0.600109 0.249990 O\n0.165510 0.399889 0.750010 O\n0.687473 0.904726 0.749999 O\n0.526508 0.157285 0.749997 O\n0.037273 0.895716 0.249993 O\n0.962726 0.104282 0.750008 O\n0.172838 0.693471 0.544850 O\n0.312524 0.095273 0.250001 O\n0.473491 0.842715 0.250003 O\n0.172856 0.693473 0.955149 O\n",
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"formula_full": "Li4 V2 As2 C2 O14",
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{
"id": "jvasp-120549",
"created_at": "2022-09-04T14:38:45.317183Z",
"updated_at": "2022-09-04T14:38:45.317213Z",
"structure_string": "Ba4 Fe2 Co2 Cl2 F14\n1.0\n5.785771 0.000000 0.000000\n-0.000000 7.279488 2.239135\n-0.000000 0.043330 8.863821\nBa Fe Co Cl F\n4 2 2 2 14\ndirect\n0.250000 0.676832 0.586723 Ba\n0.750000 0.323168 0.413277 Ba\n0.250000 0.705506 0.068243 Ba\n0.750000 0.294495 0.931758 Ba\n0.250000 0.176099 0.732113 Fe\n0.750000 0.823901 0.267888 Fe\n0.250000 0.177949 0.183769 Co\n0.750000 0.822051 0.816231 Co\n0.250000 0.119721 0.477265 Cl\n0.750000 0.880279 0.522736 Cl\n0.507412 0.640595 0.344010 F\n0.007412 0.359406 0.655990 F\n0.493411 0.374912 0.159725 F\n0.993411 0.625089 0.840275 F\n0.506589 0.625089 0.840275 F\n0.006589 0.374912 0.159725 F\n0.750000 0.756968 0.065251 F\n0.990496 -0.000100 0.177273 F\n0.509504 -0.000100 0.177273 F\n0.009504 0.000100 0.822727 F\n-0.007412 0.640595 0.344010 F\n0.250000 0.243033 0.934749 F\n0.490496 0.000100 0.822727 F\n0.492587 0.359406 0.655990 F\n",
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{
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"created_at": "2022-09-04T14:38:45.339962Z",
"updated_at": "2022-09-04T14:38:45.339992Z",
"structure_string": "K6 Lu2 P4 O16\n1.0\n5.598935 -0.000000 0.000000\n0.000000 7.340245 0.142924\n-0.000000 -0.047115 9.270666\nK Lu P O\n6 2 4 16\ndirect\n0.250000 0.204280 0.921064 K\n0.749999 0.795722 0.078936 K\n0.250000 0.634123 0.585099 K\n0.749999 0.365878 0.414901 K\n0.250000 0.497699 0.192454 K\n0.749999 0.502303 0.807546 K\n0.250000 0.990906 0.286179 Lu\n0.749999 0.009095 0.713821 Lu\n0.250000 0.773849 0.906680 P\n0.749999 0.226153 0.093320 P\n0.749999 0.816381 0.427208 P\n0.250000 0.183621 0.572792 P\n0.250000 0.834396 0.066997 O\n0.749999 0.165605 0.933003 O\n0.523755 0.147904 0.170412 O\n0.023756 0.852097 0.829588 O\n0.476244 0.852097 0.829588 O\n0.976243 0.147904 0.170412 O\n0.476053 0.231180 0.663471 O\n0.749999 0.019210 0.468386 O\n0.523946 0.768821 0.336529 O\n0.023946 0.231180 0.663471 O\n0.749999 0.708593 0.572894 O\n0.250000 0.291408 0.427106 O\n0.749999 0.434707 0.104318 O\n0.250000 0.980791 0.531614 O\n0.976053 0.768821 0.336529 O\n0.250000 0.565295 0.895682 O\n",
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{
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"structure_string": "Pb2 Br2 Cl2\n1.0\n7.770628 0.000000 0.698717\n0.000000 4.593564 0.000000\n-2.546333 0.000000 5.007041\nPb Br Cl\n2 2 2\ndirect\n0.715861 0.749999 0.884321 Pb\n0.284140 0.250000 0.115678 Pb\n0.077252 0.749999 0.776133 Br\n0.922748 0.250000 0.223866 Br\n0.442148 0.250000 0.710720 Cl\n0.557853 0.749999 0.289279 Cl\n",
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{
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{
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"structure_string": "V4 O4\n1.0\n3.226250 -0.138755 0.000014\n-0.603179 8.226356 0.000047\n-0.000012 -0.000017 2.759523\nV O\n4 4\ndirect\n0.926005 0.479908 -0.000001 V\n0.573996 0.770093 0.499999 V\n0.925999 0.979910 -0.000001 V\n0.574003 0.270093 0.500000 V\n0.037494 0.741315 0.000000 O\n0.462500 0.008685 0.499998 O\n0.037498 0.241315 0.000001 O\n0.462506 0.508685 0.500000 O\n",
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{
"id": "jvasp-120716",
"created_at": "2022-09-04T14:38:48.480328Z",
"updated_at": "2022-09-04T14:38:48.480360Z",
"structure_string": "Na4 Mn2 P2 H2 O6 F8\n1.0\n5.688523 0.020959 -0.000322\n-2.200068 6.629143 0.000890\n0.000282 -0.000960 7.739066\nNa Mn P H O F\n4 2 2 2 6 8\ndirect\n0.500005 -0.000001 0.499999 Na\n0.499993 0.000001 -0.000001 Na\n0.480478 0.471780 0.749986 Na\n0.519519 0.528219 0.250007 Na\n0.000004 0.500002 0.000000 Mn\n-0.000004 0.499998 0.500000 Mn\n0.950176 0.881638 0.749998 P\n0.049824 0.118364 0.250007 P\n0.901991 0.185430 0.750002 H\n0.098006 0.814569 0.250003 H\n0.915493 0.766108 0.915823 O\n0.084513 0.233894 0.415833 O\n0.084530 0.233906 0.084187 O\n0.204352 0.965146 0.250009 O\n0.795647 0.034854 0.749998 O\n0.915464 0.766093 0.584178 O\n0.372599 0.662801 0.492864 F\n0.055605 0.391401 0.750002 F\n0.944392 0.608598 0.250000 F\n0.235000 0.031342 0.749990 F\n0.764998 0.968658 0.249996 F\n0.627392 0.337196 0.507130 F\n0.372606 0.662806 0.007161 F\n0.627403 0.337196 0.992833 F\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.919792316849775,
"density_atomic": 0.08213628470756004,
"volume": 292.1972924079798,
"volume_molar": 7.331888435715556,
"formula_full": "Na4 Mn2 P2 H2 O6 F8",
"formula_reduced": "Na2MnPHO3F4",
"formula_anonymous": "ABCD2E3F4",
"energy_above_hull": 1.3315943642816093,
"spacegroup": 11
}
]
}