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{
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{
"id": "jvasp-86226",
"created_at": "2022-09-04T14:36:09.273412Z",
"updated_at": "2022-09-04T14:36:09.273437Z",
"structure_string": "Ca3 B6 Rh8\n1.0\n5.260690 -0.000000 1.697295\n2.630345 4.883838 0.848647\n0.002078 -0.000000 8.994841\nCa B Rh\n3 6 8\ndirect\n0.681579 0.000000 0.636842 Ca\n0.318422 0.000000 0.363157 Ca\n0.500000 0.000000 -0.000000 Ca\n0.832919 0.334162 -0.000000 B\n0.986964 0.682479 0.343590 B\n0.167080 0.665838 0.000000 B\n0.013035 0.317522 0.656409 B\n0.330556 0.682479 0.656409 B\n0.669443 0.317522 0.343590 B\n0.913221 0.000000 0.173559 Rh\n0.415108 0.500000 0.169783 Rh\n0.086780 0.000000 0.826441 Rh\n0.584892 0.500000 0.830216 Rh\n0.915108 0.500000 0.169783 Rh\n0.084892 0.500000 0.830217 Rh\n0.750000 0.500000 0.500000 Rh\n0.250000 0.500000 0.500000 Rh\n",
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{
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"structure_string": "Ca3 B6 Rh8\n1.0\n5.260670 -0.000000 1.697288\n2.630335 4.883951 0.848644\n0.002090 -0.000000 8.994769\nCa B Rh\n3 6 8\ndirect\n0.681576 0.000000 0.636846 Ca\n0.318424 0.000000 0.363154 Ca\n0.500000 0.000000 0.000000 Ca\n0.832913 0.334175 -0.000000 B\n0.986974 0.682461 0.343591 B\n0.167088 0.665824 -0.000000 B\n0.013027 0.317538 0.656409 B\n0.330566 0.682461 0.656409 B\n0.669435 0.317538 0.343591 B\n0.913220 0.000000 0.173559 Rh\n0.415108 0.500000 0.169784 Rh\n0.086779 0.000000 0.826441 Rh\n0.584892 0.500000 0.830216 Rh\n0.915108 0.500000 0.169784 Rh\n0.084892 0.500000 0.830216 Rh\n0.750000 0.500000 0.500000 Rh\n0.250000 0.500000 0.500000 Rh\n",
"nsites": 17,
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"formula_full": "Ca3 B6 Rh8",
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"formula_anonymous": "A3B6C8",
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{
"id": "jvasp-63957",
"created_at": "2022-09-04T14:35:44.003439Z",
"updated_at": "2022-09-04T14:35:44.003470Z",
"structure_string": "Ba4 Mg1 Tc1\n1.0\n0.000000 4.870624 4.870624\n4.870624 0.000000 4.870624\n4.870624 4.870624 0.000000\nBa Mg Tc\n4 1 1\ndirect\n0.121843 0.626052 0.626052 Ba\n0.626052 0.626052 0.626052 Ba\n0.626052 0.121843 0.626052 Ba\n0.626052 0.626052 0.121843 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 6,
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"elements": [
"Ba",
"Mg",
"Tc"
],
"chemical_system": "Ba-Mg-Tc",
"density": 4.8259673844166775,
"density_atomic": 0.02596375135874651,
"volume": 231.09141345165273,
"volume_molar": 23.194417003886834,
"formula_full": "Ba4 Mg1 Tc1",
"formula_reduced": "Ba4MgTc",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-63953",
"created_at": "2022-09-04T14:36:13.247743Z",
"updated_at": "2022-09-04T14:36:13.247772Z",
"structure_string": "Ba4 Rh1 Br1\n1.0\n-0.000000 4.870777 4.870777\n4.870777 0.000000 4.870777\n4.870777 4.870777 0.000000\nBa Rh Br\n4 1 1\ndirect\n0.123313 0.625563 0.625563 Ba\n0.625563 0.625563 0.625563 Ba\n0.625563 0.123313 0.625563 Ba\n0.625563 0.625563 0.123313 Ba\n0.000000 0.000000 0.000000 Rh\n0.250000 0.250000 0.250000 Br\n",
"nsites": 6,
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"elements": [
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"Rh",
"Br"
],
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"density": 5.260235040963587,
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"volume": 231.11319182969962,
"volume_molar": 23.196602878188884,
"formula_full": "Ba4 Rh1 Br1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-85414",
"created_at": "2022-09-04T14:35:53.938383Z",
"updated_at": "2022-09-04T14:35:53.938402Z",
"structure_string": "Eu4 Ga6 Ir2\n1.0\n5.558464 0.000146 0.000022\n-2.779327 4.813672 0.000680\n-0.000073 -0.001211 8.637520\nEu Ga Ir\n4 6 2\ndirect\n0.333331 0.666648 0.450275 Eu\n0.666667 0.333349 0.950287 Eu\n0.333329 0.666680 0.049714 Eu\n0.666670 0.333319 0.549723 Eu\n0.835316 0.670624 0.249999 Ga\n0.835299 0.164710 0.250000 Ga\n0.164695 0.835286 0.749990 Ga\n0.329413 0.164708 0.250006 Ga\n0.670586 0.835286 0.749995 Ga\n0.164688 0.329382 0.750010 Ga\n0.000004 0.000006 -0.000000 Ir\n0.000002 0.000005 0.500000 Ir\n",
"nsites": 12,
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"elements": [
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"Ga",
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],
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"density": 10.135254180257027,
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"volume": 231.11437175425843,
"volume_molar": 11.598360653025937,
"formula_full": "Eu4 Ga6 Ir2",
"formula_reduced": "Eu2Ga3Ir",
"formula_anonymous": "AB2C3",
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"spacegroup": 194
},
{
"id": "jvasp-2670",
"created_at": "2022-09-04T14:36:35.653231Z",
"updated_at": "2022-09-04T14:36:35.653255Z",
"structure_string": "Al2 Cd1 Te4\n1.0\n5.694669 0.000001 -2.515219\n-1.110922 5.585258 -2.515218\n-0.130260 -0.158721 7.409296\nAl Cd Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.000000 0.000000 0.000000 Cd\n0.414415 0.391058 0.277022 Te\n0.114036 0.585585 0.722978 Te\n0.608942 0.137393 0.722978 Te\n0.862608 0.885964 0.277022 Te\n",
"nsites": 7,
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"elements": [
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"Cd",
"Te"
],
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"density": 4.862563010048227,
"density_atomic": 0.030287991115891862,
"volume": 231.1147006487055,
"volume_molar": 19.882932271596687,
"formula_full": "Al2 Cd1 Te4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-44147",
"created_at": "2022-09-04T14:38:06.003090Z",
"updated_at": "2022-09-04T14:38:06.003115Z",
"structure_string": "Mn6 O1 F11\n1.0\n4.837698 0.048711 -0.000000\n0.048711 4.837698 0.000000\n0.000000 -0.000000 9.876547\nMn O F\n6 1 11\ndirect\n0.010249 0.989752 0.011461 Mn\n0.010249 0.989752 0.321872 Mn\n0.002253 0.997747 0.666667 Mn\n0.506293 0.493707 0.835520 Mn\n0.472871 0.527129 0.166667 Mn\n0.506293 0.493707 0.497813 Mn\n0.190142 0.809859 0.166667 O\n0.778916 0.221085 0.166667 F\n0.704684 0.685425 0.666667 F\n0.691264 0.703201 0.332341 F\n0.691264 0.703201 0.000993 F\n0.199465 0.800535 0.833904 F\n0.296799 0.308736 0.332341 F\n0.296799 0.308736 0.000993 F\n0.814209 0.185791 0.490824 F\n0.199465 0.800535 0.499429 F\n0.314576 0.295316 0.666667 F\n0.814209 0.185791 0.842509 F\n",
"nsites": 18,
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"elements": [
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"O",
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],
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"density": 3.984724202137996,
"density_atomic": 0.07788142638051508,
"volume": 231.12057439799747,
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"formula_full": "Mn6 O1 F11",
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"spacegroup": 38
},
{
"id": "jvasp-112128",
"created_at": "2022-09-04T14:38:42.918034Z",
"updated_at": "2022-09-04T14:38:42.918072Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.125313 0.042299 0.260719\n1.888657 4.067729 0.195091\n0.284870 -0.314721 13.852208\nZn H C O\n1 14 9 4\ndirect\n0.030176 0.025371 0.173616 Zn\n0.717681 0.302740 0.580969 H\n0.212070 0.769776 0.860718 H\n0.904942 0.594265 0.861954 H\n0.233572 0.791455 0.672870 H\n0.937080 0.604934 0.671216 H\n0.414866 0.125134 0.576196 H\n0.310469 0.794947 0.488061 H\n0.660237 0.245087 0.937841 H\n0.343152 0.084023 0.944351 H\n0.668503 0.294407 0.760062 H\n0.365649 0.114922 0.760805 H\n0.810146 0.268792 0.405002 H\n0.478849 0.140013 0.385098 H\n0.010106 0.616287 0.480197 H\n0.238546 0.465824 0.044563 C\n0.367541 0.318301 0.943898 C\n0.194513 0.532573 0.857888 C\n0.379017 0.355057 0.762268 C\n0.296075 0.555934 0.485361 C\n0.429347 0.364620 0.578398 C\n0.521794 0.362553 0.395770 C\n0.447870 0.552810 0.301836 C\n0.224422 0.549597 0.671332 C\n0.082303 0.780964 0.053138 O\n0.673076 0.465214 0.228398 O\n0.148695 0.811729 0.300024 O\n0.310685 0.267222 0.115604 O\n",
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],
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"volume": 231.14105462962763,
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"formula_full": "Zn1 H14 C9 O4",
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{
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"created_at": "2022-09-04T14:37:06.134410Z",
"updated_at": "2022-09-04T14:37:06.134436Z",
"structure_string": "Li4 Cu4 F12\n1.0\n0.000000 3.256619 -0.021623\n9.699901 0.000000 0.000000\n0.000000 -2.109764 -7.303570\nLi Cu F\n4 4 12\ndirect\n-0.008614 0.309274 0.016898 Li\n0.008614 0.809274 0.483102 Li\n-0.008613 0.190726 0.516897 Li\n0.008615 0.690725 0.983102 Li\n0.317454 0.997348 0.188657 Cu\n0.682546 0.497348 0.311343 Cu\n0.317455 0.502652 0.688657 Cu\n0.682547 0.002652 0.811343 Cu\n0.146421 0.381266 0.470618 F\n0.853580 0.881266 0.029381 F\n0.173220 0.902208 0.705986 F\n0.442782 0.638804 0.873880 F\n0.557219 0.361196 0.126119 F\n0.557220 0.138804 0.626119 F\n0.146421 0.118734 0.970618 F\n0.853580 0.618734 0.529381 F\n0.442781 0.861196 0.373880 F\n0.173219 0.597792 0.205986 F\n0.826781 0.097792 0.294014 F\n0.826782 0.402208 0.794014 F\n",
"nsites": 20,
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"spacegroup": 14
},
{
"id": "jvasp-104130",
"created_at": "2022-09-04T14:37:01.369501Z",
"updated_at": "2022-09-04T14:37:01.369519Z",
"structure_string": "H6 C10 S3\n1.0\n3.900310 0.029742 -0.002253\n-1.182608 6.111640 -0.004046\n0.004987 0.008102 9.683660\nH C S\n6 10 3\ndirect\n0.649347 0.709462 0.077880 H\n0.767603 0.146737 0.231694 H\n0.049618 0.190079 0.681289 H\n0.048746 0.190096 0.474689 H\n0.768425 0.146720 0.924284 H\n0.444699 0.433831 0.077880 H\n0.252148 0.650209 0.577903 C\n0.701996 0.541797 0.077896 C\n0.140216 0.545487 0.708021 C\n0.879848 0.502092 0.210972 C\n0.879949 0.502097 0.944851 C\n0.027730 0.328794 0.746229 C\n0.882709 0.304385 0.275947 C\n0.883212 0.304385 0.879962 C\n0.027222 0.328802 0.409681 C\n0.140106 0.545485 0.447807 C\n0.071698 0.718282 0.843757 S\n0.071941 0.718266 0.311995 S\n0.457264 0.911540 0.577889 S\n",
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],
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"formula_full": "H6 C10 S3",
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{
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"created_at": "2022-09-04T14:35:54.514177Z",
"updated_at": "2022-09-04T14:35:54.514197Z",
"structure_string": "Ba4 Ga1 P1\n1.0\n0.000000 4.871201 4.871201\n4.871201 0.000000 4.871201\n4.871201 4.871201 0.000000\nBa Ga P\n4 1 1\ndirect\n0.121613 0.626129 0.626129 Ba\n0.626129 0.626129 0.626129 Ba\n0.626129 0.121613 0.626129 Ba\n0.626129 0.626129 0.121613 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 P\n",
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],
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"density_atomic": 0.02595452613272398,
"volume": 231.17355213182188,
"volume_molar": 23.202661182117158,
"formula_full": "Ba4 Ga1 P1",
"formula_reduced": "Ba4GaP",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-110716",
"created_at": "2022-09-04T14:38:39.287778Z",
"updated_at": "2022-09-04T14:38:39.287795Z",
"structure_string": "Rb3 Bi1 F6\n1.0\n5.966427 -0.000000 3.444718\n1.988809 5.625201 3.444718\n-0.000000 -0.000000 6.889436\nRb Bi F\n3 1 6\ndirect\n0.750001 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.768026 0.231974 0.231974 F\n0.231974 0.231974 0.768026 F\n0.231974 0.768026 0.768027 F\n0.231974 0.768026 0.231974 F\n0.768026 0.231974 0.768026 F\n0.768027 0.768026 0.231974 F\n",
"nsites": 10,
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"elements": [
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"volume": 231.22567009780252,
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"formula_full": "Rb3 Bi1 F6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
}
]
}