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{
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{
"id": "jvasp-116503",
"created_at": "2022-09-04T14:38:41.822746Z",
"updated_at": "2022-09-04T14:38:41.822774Z",
"structure_string": "Li8 Co6 O14\n1.0\n16.334185 0.055172 -0.302154\n16.078832 2.877463 -0.302154\n-0.114414 -0.010352 4.927111\nLi Co O\n8 6 14\ndirect\n0.930709 0.930706 0.145350 Li\n0.358736 0.358735 0.279185 Li\n0.786148 0.786145 0.425786 Li\n0.213854 0.213853 0.574215 Li\n0.641266 0.641264 0.720816 Li\n0.500001 0.499999 0.000001 Li\n0.069292 0.069293 0.854651 Li\n-0.000000 0.000000 0.500000 Li\n0.714346 0.714343 0.073864 Co\n0.285656 0.285656 0.926137 Co\n0.142992 0.142991 0.220160 Co\n0.569726 0.569724 0.364661 Co\n0.430275 0.430274 0.635340 Co\n0.857010 0.857007 0.779841 Co\n0.609879 0.609877 0.073122 O\n0.180289 0.180289 0.924990 O\n0.751366 0.751363 0.777724 O\n0.322469 0.322468 0.629683 O\n0.893969 0.893966 0.489770 O\n0.106033 0.106033 0.510231 O\n0.539024 0.539022 0.661981 O\n0.248636 0.248635 0.222278 O\n0.819713 0.819709 0.075011 O\n0.390123 0.390122 0.926879 O\n0.959813 0.959810 0.802707 O\n0.460978 0.460976 0.338020 O\n0.677533 0.677531 0.370318 O\n0.040188 0.040189 0.197294 O\n",
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],
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{
"id": "jvasp-118988",
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"updated_at": "2022-09-04T14:38:31.735132Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.941592 -0.018723 0.331105\n0.671448 7.599524 1.247179\n-0.060814 0.015378 11.119804\nLi Mn O\n8 6 14\ndirect\n0.640833 0.163246 0.934312 Li\n0.860598 0.576947 0.199928 Li\n0.000001 0.000000 0.500000 Li\n0.139404 0.423053 0.800072 Li\n0.359168 0.836754 0.065688 Li\n0.429514 0.286499 0.355135 Li\n0.570487 0.713501 0.644865 Li\n0.500000 0.500000 0.000000 Li\n0.612240 0.935326 0.284048 Mn\n0.387761 0.064674 0.715952 Mn\n0.788340 0.357476 0.573933 Mn\n0.035546 0.226388 0.138124 Mn\n0.964456 0.773612 0.861876 Mn\n0.211662 0.642524 0.426068 Mn\n0.598890 0.056897 0.117857 O\n0.517930 0.627317 0.826451 O\n0.427945 0.175723 0.546413 O\n0.270580 0.747944 0.255064 O\n0.084314 0.310414 0.976292 O\n0.148732 0.539713 0.598237 O\n-0.012205 0.108506 0.312058 O\n0.729421 0.252056 0.744936 O\n0.572056 0.824277 0.453587 O\n0.482071 0.372683 0.173549 O\n0.401112 0.943103 0.882143 O\n0.851269 0.460287 0.401763 O\n0.915687 0.689586 0.023708 O\n0.012207 0.891494 0.687942 O\n",
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"formula_full": "Li8 Mn6 O14",
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{
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"created_at": "2022-09-04T14:36:52.507314Z",
"updated_at": "2022-09-04T14:36:52.507334Z",
"structure_string": "H4 C7 S3\n1.0\n4.795409 -0.010670 1.274979\n0.620846 4.762680 1.276778\n0.032266 0.024543 7.614066\nH C S\n4 7 3\ndirect\n0.759130 0.967507 0.911923 H\n0.782382 0.664153 0.265653 H\n0.820733 0.702317 0.589021 H\n0.516716 0.726012 0.942881 H\n0.650194 0.816981 0.340986 C\n0.667761 0.834454 0.513760 C\n0.468679 0.048514 0.588796 C\n0.436040 0.016033 0.266018 C\n0.534725 0.949947 0.927404 C\n0.427306 0.119335 0.756448 C\n0.365193 0.057507 0.098362 C\n0.257590 0.227053 0.427419 S\n0.217597 0.436608 0.784874 S\n0.047820 0.267599 0.069923 S\n",
"nsites": 14,
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"elements": [
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"density": 1.7626919226935236,
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"spacegroup": 5
},
{
"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",
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"formula_full": "Na8 Ni6 O14",
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"spacegroup": 148
},
{
"id": "jvasp-117312",
"created_at": "2022-09-04T14:38:26.163670Z",
"updated_at": "2022-09-04T14:38:26.163696Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.930268 -0.006180 0.283286\n0.380612 5.893744 0.691173\n0.002789 0.010439 14.320951\nLi Mn O\n8 6 14\ndirect\n0.909412 0.199426 0.629814 Li\n0.500000 0.500000 0.500000 Li\n0.090588 0.800574 0.370186 Li\n0.360297 0.927560 0.782317 Li\n0.791862 0.643623 0.927351 Li\n0.208138 0.356376 0.072649 Li\n0.639703 0.072439 0.217683 Li\n0.500001 0.000000 0.500000 Li\n0.792986 0.143552 0.927226 Mn\n0.207015 0.856448 0.072774 Mn\n0.382409 0.435274 0.782935 Mn\n0.049351 0.274253 0.365027 Mn\n0.950649 0.725746 0.634973 Mn\n0.617592 0.564726 0.217065 Mn\n0.335612 0.391489 0.920864 O\n0.911198 0.672378 0.778421 O\n0.526348 0.507564 0.353200 O\n-0.002991 0.254336 0.490850 O\n0.423116 0.937735 0.641606 O\n0.088802 0.327621 0.221579 O\n0.664389 0.608511 0.079136 O\n0.840886 0.185378 0.789643 O\n0.576884 0.062265 0.358394 O\n0.002991 0.745664 0.509150 O\n0.473653 0.492435 0.646800 O\n0.751830 0.106289 0.064891 O\n0.248171 0.893711 0.935109 O\n0.159114 0.814621 0.210357 O\n",
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"formula_full": "Li8 Mn6 O14",
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"formula_anonymous": "A3B4C7",
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},
{
"id": "jvasp-112912",
"created_at": "2022-09-04T14:38:41.784085Z",
"updated_at": "2022-09-04T14:38:41.784112Z",
"structure_string": "Li8 Co6 O14\n1.0\n10.186223 -0.027924 0.817544\n-9.125665 4.525721 0.817544\n-0.003092 -0.013115 4.925349\nLi Co O\n8 6 14\ndirect\n0.858757 0.141245 0.499999 Li\n0.286620 0.713382 0.499999 Li\n0.713382 0.286620 0.499999 Li\n0.141245 0.858756 0.499999 Li\n0.567466 0.432536 0.499999 Li\n0.000001 0.000001 0.500000 Li\n0.432536 0.567465 0.499999 Li\n0.500000 0.500000 -0.000001 Li\n0.213991 0.786009 -0.000001 Co\n0.786010 0.213991 -0.000001 Co\n0.641295 0.358706 -0.000001 Co\n0.070195 0.929805 -0.000001 Co\n0.929806 0.070195 -0.000001 Co\n0.358706 0.641295 -0.000001 Co\n0.826948 0.674229 0.775362 O\n0.383457 0.097621 0.781406 O\n0.954482 0.524999 0.781937 O\n0.524998 0.954481 0.781937 O\n0.097621 0.383456 0.781406 O\n0.173054 0.325773 0.224636 O\n0.780394 0.780394 0.229032 O\n0.902381 0.616545 0.218592 O\n0.475004 0.045521 0.218061 O\n0.045521 0.475003 0.218061 O\n0.616545 0.902381 0.218592 O\n0.219608 0.219608 0.770966 O\n0.325773 0.173054 0.224636 O\n0.674229 0.826948 0.775362 O\n",
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{
"id": "jvasp-20976",
"created_at": "2022-09-04T14:38:31.530991Z",
"updated_at": "2022-09-04T14:38:31.531014Z",
"structure_string": "Nb6 Co8 B14\n1.0\n3.174945 0.000000 -0.551551\n-0.000000 8.891767 -0.000000\n-0.011985 0.000000 9.344917\nNb Co B\n6 8 14\ndirect\n0.581272 0.944888 0.162543 Nb\n0.418731 0.444888 0.837458 Nb\n0.581272 0.555112 0.162543 Nb\n0.302145 0.750000 0.604288 Nb\n0.697858 0.250000 0.395713 Nb\n0.418731 0.055112 0.837458 Nb\n0.801066 0.994352 0.602126 Co\n0.198937 0.005648 0.397874 Co\n0.198937 0.494352 0.397874 Co\n0.801066 0.505648 0.602126 Co\n0.156112 0.750000 0.312221 Co\n0.843891 0.250000 0.687780 Co\n0.458065 0.750000 0.916125 Co\n0.541938 0.250000 0.083875 Co\n0.955676 0.250000 0.911347 B\n0.015280 0.406904 0.030559 B\n0.984723 0.593097 0.969442 B\n0.710314 0.854781 0.420624 B\n0.289689 0.145219 0.579376 B\n0.289689 0.354781 0.579376 B\n0.710314 0.645219 0.420624 B\n0.890579 0.851876 0.781152 B\n0.109424 0.148124 0.218848 B\n0.109424 0.351876 0.218848 B\n0.890579 0.648124 0.781152 B\n0.044327 0.750000 0.088653 B\n0.015280 0.093097 0.030559 B\n0.984723 0.906904 0.969442 B\n",
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{
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"created_at": "2022-09-04T14:38:26.217049Z",
"updated_at": "2022-09-04T14:38:26.217083Z",
"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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"formula_full": "Li8 Mn6 O14",
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{
"id": "jvasp-46834",
"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",
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"spacegroup": 71
},
{
"id": "jvasp-119585",
"created_at": "2022-09-04T14:38:54.036403Z",
"updated_at": "2022-09-04T14:38:54.036429Z",
"structure_string": "Li8 Co6 O14\n1.0\n2.819513 0.035678 -0.283572\n-0.130765 5.658055 -0.603534\n0.002670 0.018948 14.202582\nLi Co O\n8 6 14\ndirect\n0.934824 0.209278 0.869550 Li\n0.499999 0.500001 0.000000 Li\n0.065173 0.790723 0.130450 Li\n0.358404 0.933119 0.716741 Li\n0.786308 0.644593 0.572536 Li\n0.213689 0.355409 0.427464 Li\n0.641593 0.066883 0.283260 Li\n0.499999 0.000000 0.000000 Li\n0.785697 0.144200 0.571386 Co\n0.214300 0.855802 0.428614 Co\n0.357277 0.430847 0.714558 Co\n0.069699 0.278373 0.139344 Co\n0.930298 0.721629 0.860656 Co\n0.642720 0.569154 0.285442 Co\n0.288262 0.374769 0.576674 O\n0.859829 0.659721 0.719856 O\n0.575171 0.514131 0.150492 O\n0.005477 0.255333 0.010962 O\n0.427577 0.941619 0.855370 O\n0.140169 0.340281 0.280145 O\n0.711735 0.625233 0.423326 O\n0.853777 0.201452 0.707382 O\n0.572420 0.058383 0.144631 O\n0.994520 0.744668 0.989038 O\n0.424826 0.485870 0.849508 O\n0.716948 0.086439 0.434087 O\n0.283050 0.913563 0.565913 O\n0.146220 0.798549 0.292618 O\n",
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],
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"formula_full": "Li8 Co6 O14",
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"formula_anonymous": "A3B4C7",
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},
{
"id": "jvasp-117387",
"created_at": "2022-09-04T14:38:49.878543Z",
"updated_at": "2022-09-04T14:38:49.878570Z",
"structure_string": "Ce4 Zn3 Sb8\n1.0\n4.464213 -0.000000 0.000000\n0.000000 4.464213 0.000000\n-0.000000 -0.000000 19.889266\nCe Zn Sb\n4 3 8\ndirect\n0.500000 0.000000 0.121411 Ce\n0.500000 0.000000 0.631532 Ce\n-0.000000 0.500000 0.368468 Ce\n-0.000000 0.500000 0.878589 Ce\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.412541 Sb\n0.500000 0.000000 0.921959 Sb\n-0.000000 0.500000 0.078041 Sb\n-0.000000 0.500000 0.587459 Sb\n0.000000 0.000000 0.246403 Sb\n0.000000 0.000000 0.753597 Sb\n0.500000 0.500000 0.246013 Sb\n0.500000 0.500000 0.753987 Sb\n",
"nsites": 15,
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"elements": [
"Ce",
"Zn",
"Sb"
],
"chemical_system": "Ce-Sb-Zn",
"density": 7.250703323599024,
"density_atomic": 0.03784274988326251,
"volume": 396.3771144082307,
"volume_molar": 15.913591846726597,
"formula_full": "Ce4 Zn3 Sb8",
"formula_reduced": "Ce4Zn3Sb8",
"formula_anonymous": "A3B4C8",
"energy_above_hull": 1.3532434666666666,
"spacegroup": 115
},
{
"id": "jvasp-122127",
"created_at": "2022-09-04T14:38:55.413561Z",
"updated_at": "2022-09-04T14:38:55.413588Z",
"structure_string": "Ho6 Co16 Sn8\n1.0\n7.414499 -0.000000 0.000000\n0.000000 7.640574 -4.411288\n-0.000000 -0.000000 8.822575\nHo Co Sn\n6 16 8\ndirect\n0.785321 0.469953 0.939906 Ho\n0.785321 0.469953 0.530047 Ho\n0.285321 0.530047 0.060094 Ho\n0.785321 0.060094 0.530047 Ho\n0.285321 0.530047 0.469953 Ho\n0.285321 0.939906 0.469953 Ho\n0.506653 -0.000000 -0.000000 Co\n0.006653 -0.000000 -0.000000 Co\n0.451350 0.680419 0.840210 Co\n0.451350 0.159790 0.840210 Co\n0.951350 0.319580 0.159790 Co\n0.451350 0.159790 0.319580 Co\n0.951350 0.840209 0.159790 Co\n0.951350 0.840209 0.680420 Co\n0.261823 0.901506 0.098493 Co\n0.761823 0.803013 0.901507 Co\n0.261823 0.901506 0.803014 Co\n0.761823 0.098493 0.901507 Co\n0.761823 0.098493 0.196986 Co\n0.064971 0.333333 0.666667 Co\n0.564971 0.666666 0.333333 Co\n0.261823 0.196986 0.098493 Co\n0.082080 0.171356 0.828644 Sn\n0.951754 0.666666 0.333333 Sn\n0.451753 0.333333 0.666667 Sn\n0.582080 0.828643 0.657288 Sn\n0.582080 0.828643 0.171356 Sn\n0.082080 0.171356 0.342712 Sn\n0.582080 0.342712 0.171356 Sn\n0.082080 0.657287 0.828644 Sn\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ho",
"Co",
"Sn"
],
"chemical_system": "Co-Ho-Sn",
"density": 9.575666373759931,
"density_atomic": 0.060023055353893885,
"volume": 499.80794584882466,
"volume_molar": 10.033046009560266,
"formula_full": "Ho6 Co16 Sn8",
"formula_reduced": "Ho3(Co2Sn)4",
"formula_anonymous": "A3B4C8",
"energy_above_hull": null,
"spacegroup": 186
}
]
}