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{
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"structure_string": "Na2 Sr2 Mg4 F14\n1.0\n6.481765 -0.001404 -3.541622\n-2.131961 5.974559 -3.783616\n-0.007307 0.001404 7.386224\nNa Sr Mg F\n2 2 4 14\ndirect\n-0.000000 -0.000000 0.499999 Na\n0.000000 0.500000 -0.000000 Na\n0.000000 0.000000 0.000000 Sr\n0.499999 -0.000000 0.500000 Sr\n0.499999 0.500000 0.499999 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.499999 Mg\n0.179324 0.826381 0.757376 F\n0.569003 0.421947 0.742622 F\n0.181234 0.431235 0.749999 F\n0.578688 0.828688 0.749999 F\n0.820675 0.578053 0.647056 F\n0.430995 0.173619 0.852942 F\n0.421311 0.171312 0.250000 F\n0.430996 0.578053 0.257377 F\n0.818765 0.568765 0.250000 F\n0.569004 0.826382 0.147057 F\n0.885245 0.135246 0.749999 F\n0.114754 0.864754 0.249999 F\n0.820675 0.173619 0.242623 F\n0.179324 0.421947 0.352942 F\n",
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{
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"structure_string": "Li4 Fe2 B4 O12\n1.0\n7.688973 0.000000 0.000000\n-0.000000 4.692435 2.539107\n-0.000000 0.062991 5.788025\nLi Fe B O\n4 2 4 12\ndirect\n0.435970 0.608195 0.199274 Li\n0.935970 0.391806 0.300726 Li\n0.064030 0.608195 0.699274 Li\n0.564030 0.391806 0.800725 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.258446 0.120674 0.131590 B\n0.758445 0.879327 0.368409 B\n0.241554 0.120674 0.631590 B\n0.741554 0.879327 0.868409 B\n0.265219 0.877251 0.604705 O\n0.765219 0.122750 0.895294 O\n0.081150 0.224597 0.653920 O\n0.395053 0.273151 0.586264 O\n0.604947 0.726850 0.413735 O\n0.104947 0.273151 0.086264 O\n0.234781 0.877251 0.104705 O\n0.734781 0.122750 0.395294 O\n0.418850 0.224597 0.153920 O\n0.581150 0.775404 0.846079 O\n0.918850 0.775404 0.346079 O\n0.895053 0.726850 0.913735 O\n",
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{
"id": "jvasp-49295",
"created_at": "2022-09-04T14:38:32.893983Z",
"updated_at": "2022-09-04T14:38:32.894010Z",
"structure_string": "Sr6 Er2 Rh2 O12\n1.0\n6.796958 -0.000588 -0.251755\n-0.261230 6.791936 -0.251755\n-0.000565 -0.000588 6.801618\nSr Er Rh O\n6 2 2 12\ndirect\n0.750000 0.380227 0.119774 Sr\n0.119773 0.750000 0.380228 Sr\n0.380228 0.119773 0.750001 Sr\n0.880228 0.250000 0.619774 Sr\n0.250001 0.619773 0.880228 Sr\n0.619773 0.880227 0.250001 Sr\n0.250000 0.250000 0.250000 Er\n0.750001 0.750000 0.750001 Er\n0.000000 0.000000 0.000000 Rh\n0.500001 0.500000 0.500001 Rh\n0.091449 0.292316 0.957639 O\n0.792317 0.591448 0.457640 O\n0.542362 0.207684 0.408553 O\n0.408552 0.542361 0.207685 O\n0.207684 0.408552 0.542362 O\n0.707685 0.042361 0.908553 O\n0.908552 0.707684 0.042363 O\n0.042362 0.908552 0.707685 O\n0.457639 0.792316 0.591449 O\n0.591449 0.457638 0.792317 O\n0.957639 0.091448 0.292317 O\n0.292316 0.957639 0.091449 O\n",
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{
"id": "jvasp-47772",
"created_at": "2022-09-04T14:36:00.136569Z",
"updated_at": "2022-09-04T14:36:00.136595Z",
"structure_string": "Li3 Fe7 O12\n1.0\n4.935128 0.037722 -0.009336\n2.490937 4.260533 0.009336\n-0.848675 1.466249 9.415586\nLi Fe O\n3 7 12\ndirect\n0.322805 0.838875 0.993043 Li\n0.838877 0.322802 0.506957 Li\n0.921496 0.921493 0.750000 Li\n0.077280 0.077280 0.250000 Fe\n-0.002640 0.516601 0.986471 Fe\n0.253244 0.253242 0.750000 Fe\n0.516602 -0.002642 0.513530 Fe\n0.418245 0.418244 0.250000 Fe\n0.573594 0.573592 0.750000 Fe\n0.755900 0.755897 0.250000 Fe\n0.964002 0.224758 0.863895 O\n0.604697 0.863925 0.862044 O\n0.467142 0.715550 0.358113 O\n0.779970 0.050667 0.365152 O\n0.224760 0.964000 0.636105 O\n0.127215 0.363009 0.357815 O\n0.292478 0.535294 0.865622 O\n0.050668 0.779969 0.134849 O\n0.363010 0.127213 0.142185 O\n0.715552 0.467140 0.141887 O\n0.535295 0.292476 0.634379 O\n0.863927 0.604694 0.637957 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li3 Fe7 O12",
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{
"id": "jvasp-42656",
"created_at": "2022-09-04T14:36:00.480133Z",
"updated_at": "2022-09-04T14:36:00.480163Z",
"structure_string": "Yb8 Br12 O2\n1.0\n4.660734 -8.072628 -0.000000\n4.660734 8.072628 0.000000\n-0.000000 0.000000 7.071402\nYb Br O\n8 12 2\ndirect\n0.797338 0.202661 0.003388 Yb\n0.666667 0.333333 0.411928 Yb\n0.797338 0.594677 0.003388 Yb\n0.405323 0.202662 0.003388 Yb\n0.594677 0.797338 0.503388 Yb\n0.333333 0.666667 0.911928 Yb\n0.202662 0.405323 0.503388 Yb\n0.202661 0.797338 0.503388 Yb\n0.135375 0.864624 0.883743 Br\n0.070954 0.535477 0.204691 Br\n0.464523 0.929045 0.204691 Br\n0.135376 0.270750 0.883743 Br\n0.464523 0.535476 0.204691 Br\n0.270750 0.135376 0.383743 Br\n0.864624 0.729249 0.383743 Br\n0.535476 0.464523 0.704691 Br\n0.535477 0.070954 0.704691 Br\n0.929045 0.464523 0.704691 Br\n0.864624 0.135375 0.383743 Br\n0.729249 0.864624 0.883743 Br\n0.666667 0.333333 0.101920 O\n0.333333 0.666667 0.601920 O\n",
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"elements": [
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"density": 7.4120515576017,
"density_atomic": 0.041344514917645445,
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"formula_full": "Yb8 Br12 O2",
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"spacegroup": 186
},
{
"id": "jvasp-88522",
"created_at": "2022-09-04T14:35:55.559712Z",
"updated_at": "2022-09-04T14:35:55.559743Z",
"structure_string": "Ba1 Al3 P2 H2 O14\n1.0\n5.344648 3.229111 -3.551498\n-5.344648 3.229111 3.551498\n0.224289 0.000000 7.447078\nBa Al P H O\n1 3 2 2 14\ndirect\n0.000579 -0.000579 0.001257 Ba\n0.000582 0.999417 0.501255 Al\n0.500582 0.999416 0.501249 Al\n0.000583 0.499418 0.501249 Al\n0.276811 0.723188 0.882192 P\n0.724352 0.275647 0.120307 P\n0.326574 0.673425 0.348422 H\n0.674578 0.325422 0.654051 H\n0.024913 0.214846 0.593314 O\n0.785153 0.975087 0.593314 O\n0.688299 0.311701 0.534145 O\n0.312864 0.687135 0.468342 O\n0.882066 0.500345 0.209632 O\n0.499654 0.117933 0.209632 O\n0.134376 0.865623 0.782811 O\n0.119097 0.498491 0.792864 O\n0.866790 0.133210 0.219698 O\n0.976258 0.783986 0.409200 O\n0.655143 0.344857 0.881554 O\n0.346022 0.653978 0.120947 O\n0.501508 0.880902 0.792864 O\n0.216014 0.023741 0.409200 O\n",
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],
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"formula_full": "Ba1 Al3 P2 H2 O14",
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{
"id": "jvasp-63583",
"created_at": "2022-09-04T14:36:05.466509Z",
"updated_at": "2022-09-04T14:36:05.466538Z",
"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.551054 4.551054 3.314955\n4.551054 -4.551054 3.314955\n4.551054 4.551054 -3.314955\nSr Cu B O\n2 4 4 12\ndirect\n0.749999 0.749999 0.000000 Sr\n0.250000 0.250000 0.000000 Sr\n0.614050 0.885948 0.500000 Cu\n0.385949 0.114051 0.500000 Cu\n0.885948 0.385949 0.271897 Cu\n0.114051 0.614050 0.728102 Cu\n0.703973 0.203973 0.907946 B\n0.203973 0.296026 0.500000 B\n0.296026 0.796026 0.092053 B\n0.796026 0.703973 0.500000 B\n0.598030 0.098031 0.696061 O\n0.401969 0.901968 0.303938 O\n0.901968 0.598030 0.500000 O\n0.672006 0.353214 0.025221 O\n0.327993 0.646785 0.974779 O\n0.353214 0.327993 0.681207 O\n0.646785 0.672006 0.318792 O\n0.827992 0.853214 0.681207 O\n0.172007 0.146785 0.318792 O\n0.146785 0.827992 0.974779 O\n0.853214 0.172007 0.025221 O\n0.098031 0.401969 0.500000 O\n",
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"formula_full": "Sr2 Cu4 B4 O12",
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{
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"created_at": "2022-09-04T14:35:51.481309Z",
"updated_at": "2022-09-04T14:35:51.481326Z",
"structure_string": "Mg10 Si12\n1.0\n14.240157 0.000000 -5.311450\n0.000000 4.070807 0.000000\n-0.001853 0.000000 6.938149\nMg Si\n10 12\ndirect\n0.000000 0.000000 -0.000001 Mg\n0.500000 0.500000 0.000001 Mg\n0.344807 0.000000 0.064611 Mg\n0.655194 0.000000 0.935391 Mg\n0.844806 0.500000 0.064609 Mg\n0.155194 0.500000 0.935389 Mg\n0.424465 0.000000 0.631857 Mg\n0.575536 0.000000 0.368146 Mg\n0.924465 0.500000 0.631855 Mg\n0.075535 0.500000 0.368143 Mg\n0.792436 0.000000 0.368527 Si\n0.207565 0.000000 0.631472 Si\n0.308207 0.500000 0.742675 Si\n0.691794 0.500000 0.257326 Si\n0.808207 0.000000 0.742675 Si\n0.057773 0.000000 0.671225 Si\n0.442227 0.500000 0.328775 Si\n0.557773 0.500000 0.671227 Si\n0.942227 0.000000 0.328774 Si\n0.707565 0.500000 0.631474 Si\n0.191794 0.000000 0.257325 Si\n0.292436 0.500000 0.368528 Si\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-96072",
"created_at": "2022-09-04T14:36:01.445126Z",
"updated_at": "2022-09-04T14:36:01.445151Z",
"structure_string": "Ba2 Al4 Cl16\n1.0\n7.199588 0.000000 0.000000\n0.000000 7.225849 -1.566906\n0.000000 -0.042752 12.543314\nBa Al Cl\n2 4 16\ndirect\n0.136396 0.500000 0.250000 Ba\n0.863604 0.500000 0.750000 Ba\n0.283094 0.710924 0.946239 Al\n0.283094 0.289077 0.553760 Al\n0.716906 0.289077 0.053761 Al\n0.716906 0.710924 0.446239 Al\n0.794209 0.579155 0.101766 Cl\n0.205791 0.420846 0.898233 Cl\n0.205791 0.579155 0.601766 Cl\n0.442860 0.242613 0.111897 Cl\n0.442860 0.757388 0.388102 Cl\n0.557140 0.757388 0.888102 Cl\n0.557140 0.242613 0.611897 Cl\n0.919050 0.862682 0.373080 Cl\n0.080950 0.862682 0.873080 Cl\n0.714305 0.206958 0.877784 Cl\n0.714305 0.793042 0.622215 Cl\n0.285695 0.793042 0.122215 Cl\n0.285695 0.206958 0.377784 Cl\n0.794209 0.420846 0.398233 Cl\n0.919050 0.137318 0.126919 Cl\n0.080950 0.137318 0.626919 Cl\n",
"nsites": 22,
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"elements": [
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],
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"volume": 652.060238348495,
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{
"id": "jvasp-88027",
"created_at": "2022-09-04T14:35:56.713722Z",
"updated_at": "2022-09-04T14:35:56.713743Z",
"structure_string": "Sr6 Cu2 Ir2 O12\n1.0\n6.742267 0.043354 -0.133473\n-0.140490 6.759185 -0.251228\n0.041571 0.046502 6.765024\nSr Cu Ir O\n6 2 2 12\ndirect\n0.750000 0.603280 0.396719 Sr\n0.250000 0.396719 0.603280 Sr\n0.618970 0.743139 0.890333 Sr\n0.881031 0.109665 0.256860 Sr\n0.381030 0.256860 0.109666 Sr\n0.118970 0.890333 0.743139 Sr\n0.250000 0.803682 0.196317 Cu\n0.750000 0.196316 0.803682 Cu\n0.000000 0.500000 -0.000000 Ir\n0.500000 -0.000000 0.500000 Ir\n0.073344 0.432617 0.280191 O\n0.426656 0.719807 0.567382 O\n0.717227 0.399860 0.035311 O\n0.782773 0.964688 0.600139 O\n0.282773 0.600138 0.964689 O\n0.539266 0.902319 0.216233 O\n0.039266 0.216232 0.902319 O\n0.460734 0.097680 0.783767 O\n0.960734 0.783766 0.097680 O\n0.573345 0.280191 0.432618 O\n0.217227 0.035310 0.399861 O\n0.926656 0.567381 0.719808 O\n",
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{
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"created_at": "2022-09-04T14:35:56.573502Z",
"updated_at": "2022-09-04T14:35:56.573517Z",
"structure_string": "Ba2 P20\n1.0\n6.522011 0.000000 0.000000\n-3.261006 6.348253 0.000000\n0.000000 0.000000 12.064909\nBa P\n2 20\ndirect\n0.186001 0.372004 0.002050 Ba\n0.813998 0.627996 0.502050 Ba\n0.227103 0.957181 0.318058 P\n0.772896 0.042819 0.818058 P\n0.615743 0.741778 0.167804 P\n0.384256 0.258221 0.667804 P\n0.126034 0.741778 0.167804 P\n0.873965 0.258221 0.667804 P\n0.445941 0.891883 0.065092 P\n0.554058 0.108117 0.565092 P\n0.094258 0.188516 0.276532 P\n0.730076 0.957181 0.318058 P\n0.804134 0.608270 0.926449 P\n0.596056 0.192113 0.284960 P\n0.403943 0.807887 0.784960 P\n0.928490 0.856980 0.057728 P\n0.071509 0.143020 0.557728 P\n0.612664 0.225329 0.104865 P\n0.387335 0.774671 0.604865 P\n0.269923 0.042819 0.818058 P\n0.195865 0.391730 0.426449 P\n0.905741 0.811483 0.776532 P\n",
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{
"id": "jvasp-96074",
"created_at": "2022-09-04T14:36:05.113860Z",
"updated_at": "2022-09-04T14:36:05.113887Z",
"structure_string": "Y6 Al4 Ni12\n1.0\n7.298979 -0.000000 -2.580579\n-3.649490 6.321102 -2.580579\n0.000000 0.000000 7.741737\nY Al Ni\n6 4 12\ndirect\n0.293693 -0.000000 0.293693 Y\n0.706307 -0.000000 0.706307 Y\n0.706307 0.706307 -0.000000 Y\n-0.000000 0.706307 0.706307 Y\n0.293693 0.293693 -0.000000 Y\n-0.000000 0.293693 0.293693 Y\n-0.000000 -0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 -0.000000 Al\n-0.000000 0.500000 -0.000000 Al\n0.333969 0.666985 0.666985 Ni\n0.666985 -0.000000 0.333015 Ni\n0.666985 0.333015 -0.000000 Ni\n-0.000000 0.333015 0.666985 Ni\n0.666031 0.333015 0.333015 Ni\n0.333015 -0.000000 0.666985 Ni\n0.333015 0.333015 0.666031 Ni\n0.333015 0.666031 0.333015 Ni\n0.333015 0.666985 -0.000000 Ni\n0.666985 0.666985 0.333969 Ni\n-0.000000 0.666985 0.333015 Ni\n0.666985 0.333969 0.666985 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Y",
"density": 6.2560214958781115,
"density_atomic": 0.0615927159452824,
"volume": 357.18509343774207,
"volume_molar": 9.777358682071979,
"formula_full": "Y6 Al4 Ni12",
"formula_reduced": "Y3(AlNi3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 1.961431486363636,
"spacegroup": 229
}
]
}