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{
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{
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{
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{
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"structure_string": "H24 C16 O12\n1.0\n4.771787 0.000000 -3.655429\n0.000000 11.247551 0.000000\n0.148446 0.000000 7.676259\nH C O\n24 16 12\ndirect\n0.049337 0.594360 0.584691 H\n0.672683 0.755592 0.015849 H\n0.327318 0.244408 -0.015849 H\n0.327318 0.255592 0.484152 H\n0.672683 0.744408 0.515849 H\n0.719285 0.681267 0.241302 H\n0.280717 0.318732 0.758699 H\n0.280716 0.181268 0.258699 H\n0.719285 0.818732 0.741302 H\n0.829683 0.212816 0.505600 H\n0.829682 0.287184 0.005599 H\n0.170318 0.712816 -0.005599 H\n0.170319 0.787184 0.494401 H\n0.822563 0.283455 0.709483 H\n0.950665 0.405640 0.415310 H\n0.177439 0.716545 0.290518 H\n0.049336 0.905640 0.084690 H\n0.326279 0.560764 0.857800 H\n0.673722 0.439236 0.142201 H\n0.950665 0.094360 0.915310 H\n0.326279 0.939236 0.357799 H\n0.177439 0.783455 0.790518 H\n0.822562 0.216545 0.209482 H\n0.673722 0.060764 0.642201 H\n0.924465 0.286512 0.179870 C\n0.770144 0.761466 0.190229 C\n0.229857 0.238534 0.809771 C\n0.229857 0.261466 0.309771 C\n0.770144 0.738534 0.690229 C\n0.075536 0.786512 0.320130 C\n0.924465 0.213488 0.679870 C\n0.075536 0.713488 0.820131 C\n0.288805 0.471909 0.263628 C\n0.885893 0.094086 0.747754 C\n0.885892 0.405914 0.247754 C\n0.114109 0.594086 0.752247 C\n0.711196 0.971909 0.236373 C\n0.288806 0.028091 0.763628 C\n0.711196 0.528091 0.736373 C\n0.114108 0.905913 0.252246 C\n0.052773 0.497340 0.237466 O\n0.947228 0.502660 0.762535 O\n0.571647 0.052684 0.233064 O\n0.428355 0.947316 0.766937 O\n0.428354 0.552684 0.266937 O\n0.368722 0.141394 0.780349 O\n0.631280 0.858605 0.219651 O\n0.368721 0.358606 0.280349 O\n0.631280 0.641394 0.719652 O\n0.052774 0.002660 0.737466 O\n0.571647 0.447316 0.733064 O\n0.947228 0.997340 0.262534 O\n",
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{
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"updated_at": "2022-09-04T14:36:15.483598Z",
"structure_string": "Dy4 Fe3 B6\n1.0\n7.313792 -2.639176 -0.068735\n7.313792 2.639176 -0.068735\n6.403547 -0.000000 4.410909\nDy Fe B\n4 3 6\ndirect\n0.742249 0.742249 0.742247 Dy\n0.257752 0.257752 0.257751 Dy\n0.590577 0.590577 0.590575 Dy\n0.409424 0.409424 0.409423 Dy\n0.000000 0.000000 0.000000 Fe\n0.891561 0.891561 0.891558 Fe\n0.108440 0.108440 0.108440 Fe\n0.167404 0.500001 0.832596 B\n0.500000 0.832597 0.167402 B\n0.832597 0.167404 0.499999 B\n0.832597 0.500000 0.167402 B\n0.500001 0.167404 0.832596 B\n0.167404 0.832597 0.499999 B\n",
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{
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"structure_string": "Ba3 Ta6 Si4 O23\n1.0\n9.155845 0.000000 0.000000\n-4.577923 7.929196 -0.000000\n0.000000 -0.000000 7.577091\nBa Ta Si O\n3 6 4 23\ndirect\n0.000000 0.590029 0.500000 Ba\n0.409972 0.409972 0.500000 Ba\n0.590029 0.000000 0.500000 Ba\n0.237418 0.000000 0.747488 Ta\n0.000000 0.237418 0.252512 Ta\n0.762583 0.762582 0.252512 Ta\n0.762583 0.762582 0.747488 Ta\n0.237418 0.000000 0.252512 Ta\n0.000000 0.237418 0.747488 Ta\n0.333334 0.666667 0.212408 Si\n0.666668 0.333333 0.212408 Si\n0.666668 0.333333 0.787592 Si\n0.333334 0.666667 0.787592 Si\n0.701259 0.514975 0.290618 O\n0.813717 0.298742 0.709382 O\n0.000000 0.826826 0.269502 O\n0.000000 0.826826 0.730498 O\n0.514975 0.701259 0.290618 O\n0.666668 0.333333 0.000000 O\n0.000000 0.279236 0.000000 O\n0.701259 0.514975 0.709382 O\n0.173175 0.173175 0.269502 O\n0.485026 0.186284 0.290618 O\n0.826826 0.000000 0.730498 O\n0.279236 0.000000 0.000000 O\n0.813717 0.298742 0.290618 O\n0.514975 0.701259 0.709382 O\n0.826826 0.000000 0.269502 O\n0.720765 0.720765 0.000000 O\n0.333334 0.666667 0.000000 O\n0.186284 0.485026 0.290618 O\n0.298742 0.813716 0.709382 O\n0.186284 0.485026 0.709382 O\n0.173175 0.173175 0.730498 O\n0.485026 0.186284 0.709382 O\n0.298742 0.813716 0.290618 O\n",
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{
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"updated_at": "2022-09-04T14:36:10.660439Z",
"structure_string": "Mg3 V6 Fe4 O24\n1.0\n6.325012 -0.114201 -1.706893\n-2.380235 7.226612 -2.172153\n0.021176 -0.127235 9.662978\nMg V Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.276525 0.291575 0.796954 Mg\n0.723475 0.708425 0.203047 Mg\n0.784319 0.343741 0.734671 V\n0.600789 0.254104 0.130181 V\n0.118287 0.105486 0.337838 V\n0.399211 0.745897 0.869820 V\n0.881713 0.894514 0.662163 V\n0.215681 0.656260 0.265330 V\n0.955881 0.803550 0.987789 Fe\n0.376704 0.962416 0.601435 Fe\n0.623296 0.037584 0.398566 Fe\n0.044118 0.196450 0.012212 Fe\n0.874319 0.983817 0.355719 O\n0.766112 0.188326 0.027746 O\n0.233888 0.811674 0.972255 O\n0.009496 0.718753 0.154100 O\n0.990504 0.281247 0.845901 O\n0.838505 0.669909 0.577831 O\n0.435734 0.875817 0.758631 O\n0.161495 0.330092 0.422170 O\n0.254184 0.516662 0.742214 O\n0.745816 0.483339 0.257787 O\n0.793176 0.290681 0.543917 O\n0.206823 0.709319 0.456084 O\n0.651705 0.959209 0.569821 O\n0.348294 0.040792 0.430180 O\n0.657887 0.763103 0.004568 O\n0.342113 0.236897 0.995433 O\n0.477322 0.776918 0.266406 O\n0.522677 0.223083 0.733595 O\n0.125681 0.016183 0.644282 O\n0.081087 0.056186 0.139475 O\n0.918913 0.943815 0.860526 O\n0.564266 0.124183 0.241370 O\n0.172010 0.428365 0.172154 O\n0.827990 0.571635 0.827847 O\n",
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{
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{
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"structure_string": "Ba3 Si6 N4 O9\n1.0\n3.654241 -6.329331 0.000000\n3.654241 6.329331 -0.000000\n0.000000 -0.000000 6.838524\nBa Si N O\n3 6 4 9\ndirect\n0.333333 0.666667 0.690989 Ba\n0.000000 0.000000 0.557118 Ba\n0.666667 0.333333 0.748311 Ba\n0.926992 0.378098 0.256657 Si\n0.213534 0.253143 0.043941 Si\n0.746857 0.960391 0.043941 Si\n0.039609 0.786466 0.043941 Si\n0.451106 0.073008 0.256657 Si\n0.621902 0.548894 0.256657 Si\n0.868854 0.575194 0.192895 N\n0.706339 0.131146 0.192895 N\n0.424806 0.293661 0.192895 N\n0.000000 0.000000 0.094666 N\n0.118718 0.411432 0.102669 O\n0.292714 0.881282 0.102669 O\n0.280068 0.287498 0.815846 O\n0.712501 0.992570 0.815846 O\n0.390838 0.013827 0.483586 O\n0.007430 0.719931 0.815846 O\n0.986173 0.377012 0.483586 O\n0.622987 0.609161 0.483586 O\n0.588568 0.707286 0.102669 O\n",
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"structure_string": "Li8 Mn6 O14\n1.0\n4.838036 0.014506 1.205296\n1.134024 6.745360 0.811577\n-0.008598 0.009997 7.603250\nLi Mn O\n8 6 14\ndirect\n0.707826 0.060323 0.568821 Li\n0.837607 0.762665 0.285505 Li\n0.577770 0.354997 0.849204 Li\n0.422229 0.645004 0.150797 Li\n0.292174 0.939678 0.431180 Li\n0.162392 0.237336 0.714496 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.646834 0.235364 0.222392 Mn\n0.353165 0.764637 0.777609 Mn\n0.783047 0.925514 0.927492 Mn\n0.073228 0.370852 0.359188 Mn\n0.926771 0.629149 0.640813 Mn\n0.216953 0.074487 0.072509 Mn\n0.392177 0.220052 0.450472 O\n0.531878 0.926741 0.164189 O\n0.668514 0.639742 0.873127 O\n0.975168 0.103440 0.317371 O\n0.845513 0.378961 0.599076 O\n0.900076 0.211662 0.981283 O\n0.024831 0.896561 0.682630 O\n0.331485 0.360259 0.126874 O\n0.468122 0.073260 0.835812 O\n0.773635 0.491580 0.255632 O\n0.607823 0.779949 0.549529 O\n0.226364 0.508421 0.744369 O\n0.154487 0.621040 0.400925 O\n0.099924 0.788339 0.018718 O\n",
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"created_at": "2022-09-04T14:38:18.221548Z",
"updated_at": "2022-09-04T14:38:18.221563Z",
"structure_string": "Mg3 Mn4 O7\n1.0\n-3.079480 -0.000015 -0.000729\n-0.000066 -4.306985 -0.000100\n1.537126 2.153335 10.847669\nMg Mn O\n3 4 7\ndirect\n0.712556 0.716439 0.429219 Mg\n0.570919 0.574751 0.145808 Mg\n0.854096 0.858184 0.712631 Mg\n0.997980 0.001907 0.000108 Mn\n0.141339 0.145155 0.286646 Mn\n0.283746 0.287743 0.571793 Mn\n0.426972 0.431034 0.858332 Mn\n0.142812 0.646649 0.289628 O\n0.282262 0.786256 0.568810 O\n0.420417 0.924495 0.845256 O\n0.004567 0.508443 0.013184 O\n0.712559 0.216449 0.429219 O\n0.571164 0.074979 0.146282 O\n0.853850 0.357940 0.712157 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.670592426859537,
"density_atomic": 0.09730999127125861,
"volume": 143.87011875249266,
"volume_molar": 6.1886150448959025,
"formula_full": "Mg3 Mn4 O7",
"formula_reduced": "Mg3Mn4O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.6162293296798027,
"spacegroup": 71
},
{
"id": "jvasp-46948",
"created_at": "2022-09-04T14:38:08.336844Z",
"updated_at": "2022-09-04T14:38:08.336866Z",
"structure_string": "Na8 Ni6 O14\n1.0\n-4.488680 -0.863847 -5.195271\n1.496226 4.319234 -5.195271\n2.992454 -3.455387 -5.195271\nNa Ni O\n8 6 14\ndirect\n0.914156 0.358768 0.211285 Na\n0.787340 0.068426 0.628442 Na\n0.645858 0.800130 0.069804 Na\n0.571429 0.142856 0.285714 Na\n0.496998 0.485583 0.501626 Na\n0.355517 0.217287 0.942988 Na\n0.228701 0.926945 0.360146 Na\n0.071429 0.642856 0.785714 Na\n0.140828 0.286196 0.574733 Ni\n0.282410 0.573458 0.142375 Ni\n0.428088 0.853838 0.716316 Ni\n0.714769 0.431875 0.855113 Ni\n0.860447 0.712255 0.429054 Ni\n0.002030 0.999516 0.996697 Ni\n0.154548 0.593602 0.446950 O\n0.410193 0.559737 0.834969 O\n0.424537 0.152169 0.623282 O\n0.732664 0.725974 0.736461 O\n0.299218 0.870646 0.013504 O\n0.233861 0.289749 0.276402 O\n0.718321 0.133544 0.948147 O\n0.580741 0.480425 0.138823 O\n0.843639 0.415067 0.557925 O\n0.908996 0.995965 0.295028 O\n0.988310 0.692111 0.124480 O\n0.120683 0.981621 0.702596 O\n0.562116 0.805289 0.432607 O\n0.022174 0.304092 0.868833 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.475186652802962,
"density_atomic": 0.09928106065787927,
"volume": 282.0276074254232,
"volume_molar": 6.0657498218639985,
"formula_full": "Na8 Ni6 O14",
"formula_reduced": "Na4Ni3O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 1.4196305500000002,
"spacegroup": 148
}
]
}