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{
"id": "jvasp-117226",
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"structure_string": "Ca2 Ti1 Si2 Sn1 O10\n1.0\n5.322355 -0.030380 -1.289524\n-1.923083 5.051172 -1.375390\n0.089112 -0.010583 7.163459\nCa Ti Si Sn O\n2 1 2 1 10\ndirect\n0.164410 0.833225 0.779851 Ca\n0.835589 0.166775 0.220150 Ca\n0.500000 0.500000 0.000000 Ti\n0.179486 0.816210 0.249815 Si\n0.820513 0.183791 0.750186 Si\n0.500000 0.500000 0.500000 Sn\n0.226826 0.111988 0.401761 O\n0.111188 0.259489 0.925907 O\n0.773173 0.888013 0.598240 O\n0.888812 0.740511 0.074094 O\n0.580843 0.422020 0.239012 O\n0.419156 0.577980 0.760989 O\n0.594399 0.181682 0.870436 O\n0.174986 0.611359 0.380314 O\n0.405600 0.818318 0.129565 O\n0.825013 0.388641 0.619687 O\n",
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{
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"updated_at": "2022-09-04T14:35:41.923309Z",
"structure_string": "Ca2 Ti1 O4\n1.0\n3.683015 -0.000000 -1.087185\n-0.320925 3.669007 -1.087185\n-0.065545 -0.071529 6.559948\nCa Ti O\n2 1 4\ndirect\n0.353964 0.353964 0.707925 Ca\n0.646037 0.646037 0.292074 Ca\n0.000000 0.000000 0.000000 Ti\n0.500001 -0.000000 -0.000000 O\n0.000001 0.500000 -0.000000 O\n0.166240 0.166240 0.332479 O\n0.833761 0.833760 0.667520 O\n",
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"formula_full": "Ca2 Ti1 O4",
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{
"id": "jvasp-117993",
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"updated_at": "2022-09-04T14:38:52.425180Z",
"structure_string": "Ca2 Ti1 O3\n1.0\n0.000000 6.943894 2.308555\n2.308253 0.000000 2.308555\n2.308253 6.943894 0.000000\nCa Ti O\n2 1 3\ndirect\n0.897742 0.571896 0.428103 Ca\n0.571895 0.897742 0.102257 Ca\n0.234857 0.234858 0.765141 Ti\n0.392785 0.076873 0.923126 O\n0.076873 0.392785 0.607214 O\n0.734929 0.734929 0.265070 O\n",
"nsites": 6,
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],
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"formula_full": "Ca2 Ti1 O3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 139
},
{
"id": "jvasp-13799",
"created_at": "2022-09-04T14:36:42.542762Z",
"updated_at": "2022-09-04T14:36:42.542783Z",
"structure_string": "Ca2 Th2 Br12\n1.0\n4.220677 0.000000 0.000000\n0.000000 9.111813 0.000000\n0.000000 0.000000 12.162426\nCa Th Br\n2 2 12\ndirect\n0.500000 0.750000 0.732994 Ca\n0.500000 0.250000 0.267006 Ca\n0.000000 0.750000 0.256078 Th\n0.000000 0.250000 0.743923 Th\n0.000000 0.750000 0.566780 Br\n0.500000 0.566719 0.363319 Br\n0.500000 0.750000 0.086202 Br\n0.500000 0.250000 0.913798 Br\n0.000000 0.556464 0.848047 Br\n0.000000 0.250000 0.433221 Br\n0.000000 0.443536 0.151953 Br\n0.500000 0.066719 0.636681 Br\n0.000000 0.056464 0.151953 Br\n0.000000 0.943535 0.848047 Br\n0.500000 0.933281 0.363319 Br\n0.500000 0.433281 0.636681 Br\n",
"nsites": 16,
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"elements": [
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],
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"volume": 467.7428169734424,
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"formula_full": "Ca2 Th2 Br12",
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{
"id": "jvasp-91438",
"created_at": "2022-09-04T14:35:44.196297Z",
"updated_at": "2022-09-04T14:35:44.196319Z",
"structure_string": "Ca2 Th1 Si8 O20\n1.0\n6.864945 0.000000 -3.082117\n-1.383762 6.724036 -3.082117\n0.030018 0.036824 9.253223\nCa Th Si O\n2 1 8 20\ndirect\n0.500000 0.000000 -0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Th\n0.815165 0.895301 0.293792 Si\n0.521372 0.104699 0.706207 Si\n0.184835 0.601508 0.706207 Si\n0.601508 0.521372 0.706207 Si\n0.478628 0.398492 0.293792 Si\n0.895300 0.478628 0.293792 Si\n0.398492 0.815166 0.293792 Si\n0.104700 0.184834 0.706207 Si\n0.127170 0.422760 0.748686 O\n0.422760 0.621517 0.748686 O\n0.872830 0.674074 0.251313 O\n0.954280 0.045719 0.499999 O\n0.023522 0.175775 0.838982 O\n0.545719 0.454280 0.499999 O\n0.336792 0.184540 0.161017 O\n0.045720 0.545720 0.500000 O\n0.184540 0.824225 0.161017 O\n0.378483 0.577240 0.251313 O\n0.621517 0.325926 0.748686 O\n0.325927 0.127169 0.748686 O\n0.976477 0.336793 0.161017 O\n0.577240 0.872831 0.251313 O\n0.815460 0.663208 0.838982 O\n0.824225 0.976479 0.161017 O\n0.454281 0.954281 0.500000 O\n0.663207 0.023522 0.838982 O\n0.175775 0.815461 0.838982 O\n0.674073 0.378483 0.251313 O\n",
"nsites": 31,
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],
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"density": 3.3191002324983714,
"density_atomic": 0.07231360673923794,
"volume": 428.68833955116713,
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"formula_full": "Ca2 Th1 Si8 O20",
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{
"id": "jvasp-36950",
"created_at": "2022-09-04T14:38:16.335979Z",
"updated_at": "2022-09-04T14:38:16.336008Z",
"structure_string": "Ca2 Tc2 O6\n1.0\n4.751714 -0.018939 2.630232\n1.541726 4.494528 2.630119\n-0.026345 -0.018878 5.430749\nCa Tc O\n2 2 6\ndirect\n0.255762 0.255758 0.255758 Ca\n0.755756 0.755760 0.755762 Ca\n0.005696 0.005697 0.005696 Tc\n0.505694 0.505695 0.505694 Tc\n0.255686 0.836791 0.674586 O\n0.836789 0.674590 0.255641 O\n0.674615 0.255661 0.836780 O\n0.174593 0.336792 0.755686 O\n0.755638 0.174591 0.336798 O\n0.336766 0.755669 0.174602 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ca-O-Tc",
"density": 5.299325084990197,
"density_atomic": 0.08575326023918824,
"volume": 116.61364211818173,
"volume_molar": 7.022637673719549,
"formula_full": "Ca2 Tc2 O6",
"formula_reduced": "CaTcO3",
"formula_anonymous": "ABC3",
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"spacegroup": 167
},
{
"id": "jvasp-36702",
"created_at": "2022-09-04T14:38:09.548260Z",
"updated_at": "2022-09-04T14:38:09.548285Z",
"structure_string": "Ca2 Tc2 N6\n1.0\n1.887934 2.939808 1.032761\n0.009686 -0.021045 -6.383957\n-5.497072 2.938609 1.683992\nCa Tc N\n2 2 6\ndirect\n0.379741 0.759480 0.672958 Ca\n0.620261 0.240521 0.327042 Ca\n0.154269 0.308538 0.848172 Tc\n0.845733 0.691464 0.151828 Tc\n0.156639 0.313276 0.578916 N\n0.679415 0.358829 0.991180 N\n0.998756 0.997510 0.098962 N\n0.843363 0.686725 0.421085 N\n0.001246 0.002492 0.901039 N\n0.320587 0.641173 0.008821 N\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.322315328383124,
"density_atomic": 0.07226503590438785,
"volume": 138.37950642176062,
"volume_molar": 8.333408659711663,
"formula_full": "Ca2 Tc2 N6",
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"spacegroup": 12
},
{
"id": "jvasp-50858",
"created_at": "2022-09-04T14:37:18.981025Z",
"updated_at": "2022-09-04T14:37:18.981061Z",
"structure_string": "Ca2 Tb4 O8\n1.0\n1.662993 5.544034 0.000000\n-1.662993 5.544034 0.000000\n0.000000 -0.000000 10.978623\nTb Ca O\n4 2 8\ndirect\n0.367892 0.367892 0.425075 Tb\n0.367892 0.367892 0.074925 Tb\n0.632107 0.632107 0.574925 Tb\n0.632107 0.632107 0.925075 Tb\n0.112867 0.112867 0.250000 Ca\n0.887133 0.887133 0.750000 Ca\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.267598 0.267598 0.614174 O\n0.469015 0.469015 0.250000 O\n0.530985 0.530985 0.750000 O\n0.732401 0.732401 0.385826 O\n0.267598 0.267598 0.885826 O\n0.732401 0.732401 0.114174 O\n",
"nsites": 14,
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],
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"density_atomic": 0.06915663636589942,
"volume": 202.43899552788673,
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"formula_full": "Ca2 Tb4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
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{
"id": "jvasp-50015",
"created_at": "2022-09-04T14:37:07.670120Z",
"updated_at": "2022-09-04T14:37:07.670147Z",
"structure_string": "Ca2 Tb4 O8\n1.0\n0.000000 6.845655 0.000000\n3.422829 -3.422828 4.841964\n6.845657 0.000000 -0.000000\nTb Ca O\n4 2 8\ndirect\n0.375000 0.250000 0.375000 Tb\n0.874999 0.250000 0.375000 Tb\n0.374999 0.749999 0.375001 Tb\n0.374999 0.749999 0.875001 Tb\n0.000001 0.000002 0.999999 Ca\n0.749998 0.499998 0.750002 Ca\n0.137472 0.274944 0.137352 O\n0.612527 0.225056 0.162296 O\n0.587706 0.725058 0.137471 O\n0.137351 0.725058 0.137471 O\n0.612527 0.225056 0.612649 O\n0.137472 0.274944 0.587705 O\n0.162292 0.774940 0.612531 O\n0.612647 0.774940 0.612531 O\n",
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"formula_full": "Ca2 Tb4 O8",
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{
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"created_at": "2022-09-04T14:37:36.640736Z",
"updated_at": "2022-09-04T14:37:36.640749Z",
"structure_string": "Ca2 Tb2 F12\n1.0\n5.261054 0.000000 0.000000\n-0.000000 5.261054 0.000000\n0.000000 0.000000 7.918933\nTb Ca F\n2 2 12\ndirect\n0.500000 0.500000 0.750000 Tb\n0.500000 0.500000 0.250000 Tb\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.630940 0.286495 0.500000 F\n0.713504 0.630940 0.000000 F\n0.286495 0.369059 0.000000 F\n0.369059 0.713504 0.500000 F\n0.147730 0.289905 0.318710 F\n0.710094 0.147730 0.818710 F\n0.289905 0.852269 0.818710 F\n0.852269 0.710094 0.318710 F\n0.852269 0.710094 0.681290 F\n0.289905 0.852269 0.181290 F\n0.710094 0.147730 0.181290 F\n0.147730 0.289905 0.681290 F\n",
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{
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"updated_at": "2022-09-04T14:38:36.052027Z",
"structure_string": "Ca2 Ta8 O22\n1.0\n3.131115 -5.423250 -0.000000\n3.131115 5.423250 -0.000000\n0.000000 -0.000000 12.384008\nCa Ta O\n2 8 22\ndirect\n0.333334 0.666668 0.750000 Ca\n0.666668 0.333334 0.250000 Ca\n0.359051 0.359051 0.500000 Ta\n0.000001 0.640950 0.500000 Ta\n0.000000 0.359051 0.000000 Ta\n0.359051 0.000000 0.000000 Ta\n0.640950 0.000001 0.500000 Ta\n0.333334 0.666668 0.250000 Ta\n0.666668 0.333334 0.750000 Ta\n0.640951 0.640951 0.000000 Ta\n0.432406 0.378287 0.656053 O\n0.054120 0.621714 0.343947 O\n0.945882 0.378287 0.843947 O\n0.621714 0.054120 0.656053 O\n0.621715 0.567596 0.843947 O\n0.432405 0.054119 0.843947 O\n0.567596 0.621715 0.156053 O\n0.054119 0.432405 0.156053 O\n0.945882 0.567596 0.656053 O\n0.378287 0.945882 0.156053 O\n0.246670 0.246670 0.000000 O\n0.753332 0.753332 0.500000 O\n0.000000 0.246670 0.500000 O\n0.000001 0.753331 0.000000 O\n0.567596 0.945882 0.343947 O\n0.246670 0.000000 0.500000 O\n0.333334 0.666668 0.965909 O\n0.666668 0.333334 0.465908 O\n0.666668 0.333334 0.034092 O\n0.333334 0.666668 0.534092 O\n0.753331 0.000001 0.000000 O\n0.378287 0.432406 0.343947 O\n",
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"volume": 420.58120718055073,
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"formula_full": "Ca2 Ta8 O22",
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"spacegroup": 182
},
{
"id": "jvasp-11400",
"created_at": "2022-09-04T14:37:34.115931Z",
"updated_at": "2022-09-04T14:37:34.115973Z",
"structure_string": "Ca2 Ta2 Al2 O10\n1.0\n5.455377 0.006063 -1.377767\n-1.995926 5.077150 -1.377767\n-0.005526 -0.008119 7.408524\nCa Ta Al O\n2 2 2 10\ndirect\n0.332820 0.667178 0.749999 Ca\n0.667178 0.332821 0.249999 Ca\n0.000000 0.000000 0.000000 Ta\n-0.000000 -0.000000 0.500000 Ta\n0.683440 0.316559 0.749999 Al\n0.316559 0.683440 0.249999 Al\n0.075383 0.924616 0.749999 O\n0.924616 0.075384 0.249999 O\n0.097831 0.691102 0.386391 O\n0.308897 0.902168 0.113608 O\n0.902168 0.308897 0.613607 O\n0.691101 0.097831 0.886391 O\n0.367876 0.251525 0.585034 O\n0.748473 0.632123 0.914964 O\n0.632122 0.748474 0.414965 O\n0.251525 0.367877 0.085034 O\n",
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"formula_full": "Ca2 Ta2 Al2 O10",
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"spacegroup": 15
}
]
}