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{
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"structure_string": "K3 Nb3 B2 O12\n1.0\n4.450485 -7.708465 -0.000000\n4.450485 7.708465 -0.000000\n0.000000 0.000000 3.991315\nK Nb B O\n3 3 2 12\ndirect\n0.403665 -0.000000 0.502403 K\n-0.000000 0.403665 0.502403 K\n0.596334 0.596334 0.502403 K\n-0.000001 0.752429 0.986188 Nb\n0.247571 0.247571 0.986188 Nb\n0.752429 -0.000001 0.986188 Nb\n0.333332 0.666667 0.017358 B\n0.666667 0.333332 0.017358 B\n0.263338 0.263338 0.513913 O\n0.505359 0.318090 0.017550 O\n0.819002 0.819002 0.012856 O\n0.180997 -0.000000 0.012856 O\n0.318090 0.505359 0.017550 O\n0.187267 0.681909 0.017550 O\n-0.000000 0.180997 0.012856 O\n0.494640 0.812732 0.017550 O\n0.812732 0.494640 0.017550 O\n-0.000001 0.736662 0.513913 O\n0.681909 0.187267 0.017550 O\n0.736662 -0.000001 0.513913 O\n",
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{
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"updated_at": "2022-09-04T14:38:41.872993Z",
"structure_string": "Ti1 Nb6 Tl2 O18\n1.0\n7.662107 -0.003401 0.009056\n3.833983 6.633889 0.009056\n-0.009861 -0.005687 8.299046\nTi Nb Tl O\n1 6 2 18\ndirect\n0.997173 0.002827 0.500001 Ti\n0.332308 0.835253 0.847313 Nb\n0.829631 0.337928 0.847307 Nb\n0.829627 0.835251 0.847306 Nb\n0.662072 0.170370 0.152694 Nb\n0.164747 0.667692 0.152689 Nb\n0.164748 0.170373 0.152695 Nb\n0.330509 0.336071 0.713494 Tl\n0.663929 0.669491 0.286508 Tl\n0.756572 0.123113 0.363814 O\n0.283759 0.859529 0.102180 O\n0.140482 0.146124 0.897808 O\n0.140471 0.716241 0.897822 O\n0.710622 0.146099 0.897804 O\n0.117492 0.123087 0.363802 O\n0.117465 0.762260 0.363786 O\n0.876913 0.882508 0.636200 O\n0.446616 0.103949 0.160765 O\n0.237740 0.882535 0.636216 O\n0.446611 0.452243 0.160790 O\n0.853900 0.289378 0.102197 O\n0.098298 0.452255 0.160851 O\n0.547758 0.553389 0.839211 O\n0.547745 0.901702 0.839151 O\n0.896051 0.553384 0.839236 O\n0.876888 0.243428 0.636188 O\n0.853875 0.859518 0.102193 O\n",
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{
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"structure_string": "Sn1 H26 C14 O4\n1.0\n4.887379 -0.044503 0.094296\n-1.684175 7.224405 -2.188321\n0.245814 -0.152236 10.493322\nSn H C O\n1 26 14 4\ndirect\n0.442992 0.373752 0.801068 Sn\n0.618276 0.599398 0.384907 H\n0.829424 0.390502 0.614930 H\n0.560349 0.502702 0.591079 H\n0.325898 0.528847 0.054216 H\n0.098690 0.300220 -0.005277 H\n0.471176 0.710942 0.291312 H\n0.497253 0.253613 0.534758 H\n0.483555 0.984267 0.494293 H\n0.822414 0.945977 0.447440 H\n0.808816 0.783809 0.624866 H\n0.482987 0.844285 0.678416 H\n0.183468 0.246219 0.408666 H\n0.461335 0.328177 0.043075 H\n0.813127 0.399297 0.365798 H\n0.766468 0.057292 0.273563 H\n0.451439 0.064241 0.094794 H\n0.445298 0.827456 0.062035 H\n0.338008 0.931502 0.865000 H\n0.902757 0.115166 0.130589 H\n0.012543 0.967310 0.938599 H\n0.204565 0.913530 0.270128 H\n0.365647 0.290005 0.268465 H\n0.065005 0.723742 0.446545 H\n0.196492 0.593602 0.530920 H\n0.008440 0.460668 0.234568 H\n0.932370 0.788603 0.149496 H\n0.174359 0.887122 0.930530 C\n0.028932 0.435990 0.331644 C\n0.309297 0.925227 0.069774 C\n0.097002 0.918575 0.181455 C\n0.963693 0.088256 0.221393 C\n0.187346 0.616909 0.432743 C\n0.154971 0.266053 0.310818 C\n0.038796 0.682886 0.869804 C\n0.622361 0.888699 0.487988 C\n0.483352 0.696995 0.392435 C\n0.845330 0.073089 0.716814 C\n0.602950 0.380311 0.610354 C\n0.314129 0.382609 -0.001234 C\n0.680707 0.885440 0.630636 C\n0.107763 0.116615 0.693905 O\n0.182999 0.576733 0.793015 O\n0.784291 0.628198 0.900004 O\n0.722173 0.177781 0.807483 O\n",
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{
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"structure_string": "Li3 Mg1 Ni4 O8\n1.0\n5.032614 -0.017992 2.872763\n1.659577 4.751140 2.872763\n-0.025439 -0.017992 5.794768\nLi Mg Ni O\n3 1 4 8\ndirect\n0.000000 0.500000 -0.000000 Li\n0.500000 0.000000 -0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mg\n0.499999 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 -0.000001 Ni\n0.750821 0.266893 0.750821 O\n0.249179 0.733108 0.249178 O\n0.733107 0.249179 0.249178 O\n0.258773 0.258774 0.258773 O\n0.741226 0.741227 0.741226 O\n0.266892 0.750822 0.750821 O\n0.249178 0.249179 0.733108 O\n0.750821 0.750822 0.266892 O\n",
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"structure_string": "Ba1 Mo1 P2 O8\n1.0\n4.925486 -0.033453 0.304841\n2.081040 4.462733 0.328035\n0.054031 -0.006258 7.827585\nBa Mo P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Mo\n0.369879 0.369880 0.290101 P\n0.630121 0.630120 0.709898 P\n0.762150 0.285507 0.687452 O\n0.686224 0.686160 0.890097 O\n0.237851 0.714493 0.312547 O\n0.235445 0.235466 0.438352 O\n0.764556 0.764534 0.561647 O\n0.714506 0.237747 0.312523 O\n0.313776 0.313840 0.109901 O\n0.285494 0.762253 0.687476 O\n",
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"structure_string": "Na2 Ta2 W2 O12\n1.0\n6.390569 -0.010169 -3.667947\n-2.120499 6.008620 -3.700443\n-0.005119 0.010169 7.368390\nNa Ta W O\n2 2 2 12\ndirect\n-0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n-0.000000 0.500000 0.000000 Ta\n-0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.060389 0.307672 0.124538 O\n0.694557 0.944557 0.750000 O\n0.683134 0.307672 0.747283 O\n0.683134 0.935851 0.375462 O\n0.927999 0.677999 0.250000 O\n0.305443 0.055443 0.250000 O\n0.939611 0.692328 0.875462 O\n0.060389 0.935851 0.752717 O\n0.316866 0.692328 0.252717 O\n0.316866 0.064149 0.624538 O\n0.939611 0.064149 0.247283 O\n0.072001 0.322001 0.750000 O\n",
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"structure_string": "Sr3 Nb1 Co1 O7\n1.0\n3.909865 -0.004686 0.703412\n-0.124722 3.904911 0.719673\n0.109918 0.069515 10.607183\nSr Nb Co O\n3 1 1 7\ndirect\n0.308139 0.308086 0.383838 Sr\n0.678495 0.678530 0.642928 Sr\n0.515588 0.515632 0.968722 Sr\n0.905542 0.905485 0.189039 Nb\n0.100046 0.100081 0.799822 Co\n0.595146 0.095181 0.809624 O\n0.095126 0.595179 0.809624 O\n0.401555 0.901512 0.197000 O\n0.901604 0.401507 0.196998 O\n0.000790 0.000794 -0.001588 O\n0.193605 0.193642 0.612694 O\n0.804376 0.804356 0.391294 O\n",
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"structure_string": "Li4 Ni3 Bi1 O8\n1.0\n5.213493 -0.020475 2.952252\n1.711425 4.924626 2.952252\n-0.028912 -0.020475 5.991283\nLi Ni Bi O\n4 3 1 8\ndirect\n0.000000 0.500000 -0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.500001 0.499999 0.499999 Li\n0.000001 0.500000 0.499999 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 -0.000001 0.500000 Ni\n0.000000 0.000000 0.000000 Bi\n0.252331 0.739065 0.252329 O\n0.252331 0.252329 0.739064 O\n0.739065 0.252329 0.252330 O\n0.735593 0.735591 0.735591 O\n0.264408 0.264407 0.264407 O\n0.260936 0.747669 0.747669 O\n0.747670 0.747669 0.260935 O\n0.747670 0.260934 0.747669 O\n",
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"formula_full": "H16 C20 S2 N4",
"formula_reduced": "H8C10SN2",
"formula_anonymous": "AB2C8D10",
"energy_above_hull": 5.623191738095239,
"spacegroup": 1
},
{
"id": "jvasp-119023",
"created_at": "2022-09-04T14:38:32.674893Z",
"updated_at": "2022-09-04T14:38:32.674923Z",
"structure_string": "Fe3 Pb1 S2 O14\n1.0\n5.880092 -0.047955 3.651296\n2.006902 5.527217 3.651296\n-0.069028 -0.047955 6.921176\nFe Pb S O\n3 1 2 14\ndirect\n-0.000000 -0.000000 0.500001 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Pb\n0.691571 0.691570 0.691573 S\n0.308429 0.308428 0.308430 S\n0.265858 0.892414 0.265860 O\n0.107586 0.734141 0.734143 O\n0.734141 0.734141 0.107588 O\n0.734141 0.107585 0.734143 O\n0.517645 0.156244 0.156246 O\n0.156245 0.156244 0.517646 O\n0.843755 0.843755 0.482357 O\n0.482354 0.843755 0.843757 O\n0.265859 0.265858 0.892415 O\n0.843755 0.482354 0.843757 O\n0.391599 0.391599 0.391600 O\n0.608400 0.608400 0.608402 O\n0.156245 0.517645 0.156245 O\n0.892413 0.265858 0.265860 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Fe",
"Pb",
"S",
"O"
],
"chemical_system": "Fe-O-Pb-S",
"density": 4.834170406311556,
"density_atomic": 0.08783816787732095,
"volume": 227.6914521706893,
"volume_molar": 6.855949874103493,
"formula_full": "Fe3 Pb1 S2 O14",
"formula_reduced": "Fe3Pb(SO7)2",
"formula_anonymous": "AB2C3D14",
"energy_above_hull": 2.9785613159999995,
"spacegroup": 166
}
]
}