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{
"id": "oqmd-1531425",
"created_at": "2022-09-04T15:54:48.987044Z",
"updated_at": "2022-09-04T15:54:48.987070Z",
"structure_string": "Pr4 Ti2 Sb4\n1.0\n3.526073 0.000000 0.000000\n-1.763036 3.053668 0.000000\n0.000000 0.000000 12.534403\nPr Sb Ti\n4 4 2\ndirect\n0.333333 0.666667 0.099090 Pr\n0.333333 0.666667 0.400910 Pr\n0.666667 0.333333 0.599090 Pr\n0.666667 0.333333 0.900910 Pr\n0.666667 0.333333 0.219028 Sb\n0.666667 0.333333 0.280972 Sb\n0.333333 0.666667 0.719028 Sb\n0.333333 0.666667 0.780972 Sb\n0.000000 0.000000 0.250000 Ti\n0.000000 0.000000 0.750000 Ti\n",
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{
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"structure_string": "Ce2 Sb5 I1\n1.0\n6.067909 0.000000 0.000000\n0.000000 6.067909 0.000000\n0.000000 0.000000 4.196120\nCe I Sb\n2 1 5\ndirect\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 I\n0.403007 0.403007 0.000000 Sb\n0.596993 0.403007 0.000000 Sb\n0.403007 0.596993 0.000000 Sb\n0.596993 0.596993 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n",
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{
"id": "oqmd-311168",
"created_at": "2022-09-04T15:18:08.207846Z",
"updated_at": "2022-09-04T15:18:08.207877Z",
"structure_string": "U3 Co1\n1.0\n0.000000 3.265134 3.265134\n3.265134 0.000000 3.265134\n3.265134 3.265134 0.000000\nCo U\n1 3\ndirect\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 U\n0.250000 0.250000 0.250000 U\n0.499999 0.499999 0.499999 U\n",
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"elements": [
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"density": 18.43770076072812,
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"formula_full": "U3 Co1",
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"spacegroup": 225
},
{
"id": "oqmd-1622383",
"created_at": "2022-09-04T15:58:46.547867Z",
"updated_at": "2022-09-04T15:58:46.547888Z",
"structure_string": "Eu2 Mg3 In1 Rh2\n1.0\n5.003755 -2.140917 0.000000\n5.003755 2.140917 0.000000\n0.000000 0.000000 3.521341\nEu In Mg Rh\n2 1 3 2\ndirect\n0.274797 0.274797 0.486798 Eu\n0.731417 0.731417 0.492693 Eu\n0.935420 0.935420 0.377089 In\n0.112232 0.112232 0.090945 Mg\n0.893330 0.893330 0.763885 Mg\n0.108173 0.108173 0.911389 Mg\n0.125336 0.125336 0.398720 Rh\n0.819297 0.819297 0.478480 Rh\n",
"nsites": 8,
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"elements": [
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],
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"density": 15.35118580299598,
"density_atomic": 0.10603666013317024,
"volume": 75.44560522703082,
"volume_molar": 5.679300680007143,
"formula_full": "Eu2 Mg3 In1 Rh2",
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"formula_anonymous": "AB2C2D3",
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"spacegroup": 8
},
{
"id": "oqmd-1620351",
"created_at": "2022-09-04T15:58:42.098573Z",
"updated_at": "2022-09-04T15:58:42.098605Z",
"structure_string": "Tm1 Mg1 Al4 Pt2\n1.0\n3.476948 0.000000 0.000000\n0.000000 2.124649 5.086479\n0.000000 -2.124649 5.086479\nAl Mg Pt Tm\n4 1 2 1\ndirect\n0.226288 0.122340 0.122340 Al\n0.773712 0.122340 0.122340 Al\n0.239898 0.880304 0.880304 Al\n0.760102 0.880304 0.880304 Al\n0.000000 0.471143 0.471143 Mg\n0.000000 0.248498 0.248498 Pt\n0.000000 0.928864 0.928864 Pt\n0.000000 0.346206 0.346206 Tm\n",
"nsites": 8,
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"elements": [
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"density": 15.275800363546981,
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"volume": 75.15063252395476,
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"formula_full": "Tm1 Mg1 Al4 Pt2",
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{
"id": "oqmd-1619352",
"created_at": "2022-09-04T15:58:43.589505Z",
"updated_at": "2022-09-04T15:58:43.589532Z",
"structure_string": "Sr2 Pd1 Pt1 Pb4\n1.0\n4.050714 0.000000 0.000000\n0.000000 2.298292 5.853146\n0.000000 -2.298292 5.853146\nPb Pd Pt Sr\n4 1 1 2\ndirect\n0.327441 0.370813 0.370813 Pb\n0.672559 0.370813 0.370813 Pb\n0.316564 0.631125 0.631125 Pb\n0.683436 0.631125 0.631125 Pb\n0.000000 0.663373 0.663373 Pd\n0.000000 0.356147 0.356147 Pt\n0.000000 0.086387 0.086387 Sr\n0.000000 0.890217 0.890217 Sr\n",
"nsites": 8,
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"elements": [
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"Pt",
"Sr"
],
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"density": 19.892275776089594,
"density_atomic": 0.07340638679462236,
"volume": 108.98234267247804,
"volume_molar": 8.203837599102718,
"formula_full": "Sr2 Pd1 Pt1 Pb4",
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"spacegroup": 38
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{
"id": "oqmd-1620333",
"created_at": "2022-09-04T15:58:45.925825Z",
"updated_at": "2022-09-04T15:58:45.925841Z",
"structure_string": "Eu1 Mg1 Al4 Pt2\n1.0\n3.476948 0.000000 0.000000\n0.000000 2.124649 5.086479\n0.000000 -2.124649 5.086479\nAl Eu Mg Pt\n4 1 1 2\ndirect\n0.248414 0.062450 0.062450 Al\n0.751586 0.062450 0.062450 Al\n0.206207 0.929767 0.929767 Al\n0.793793 0.929767 0.929767 Al\n0.000000 0.294607 0.294607 Eu\n0.000000 0.408447 0.408447 Mg\n0.000000 0.458713 0.458713 Pt\n0.000000 0.853800 0.853800 Pt\n",
"nsites": 8,
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"elements": [
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"Mg",
"Pt"
],
"chemical_system": "Al-Eu-Mg-Pt",
"density": 14.900824189335491,
"density_atomic": 0.10645286315387895,
"volume": 75.15063252395476,
"volume_molar": 5.65709609077862,
"formula_full": "Eu1 Mg1 Al4 Pt2",
"formula_reduced": "EuMg(Al2Pt)2",
"formula_anonymous": "ABC2D4",
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"spacegroup": 38
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{
"id": "oqmd-440091",
"created_at": "2022-09-04T15:00:00.649367Z",
"updated_at": "2022-09-04T15:00:00.649392Z",
"structure_string": "U2 Pa1 Cu1\n1.0\n0.000000 3.332191 3.332191\n3.332191 0.000000 3.332191\n3.332191 3.332191 0.000000\nCu Pa U\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Cu\n0.750001 0.750001 0.750001 Pa\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n",
"nsites": 4,
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"elements": [
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"U"
],
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"density": 17.29341719959069,
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"volume": 73.99794461404609,
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"formula_full": "U2 Pa1 Cu1",
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"spacegroup": 225
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{
"id": "oqmd-1532935",
"created_at": "2022-09-04T15:55:00.359131Z",
"updated_at": "2022-09-04T15:55:00.359157Z",
"structure_string": "Nd1 Mn1 V1\n1.0\n-1.930060 2.263968 2.115268\n1.930060 -2.263968 2.115268\n1.930060 2.263968 -2.115268\nMn Nd V\n1 1 1\ndirect\n0.986269 0.986269 0.000000 Mn\n0.260478 0.260478 0.000000 Nd\n0.780948 0.780948 0.000000 V\n",
"nsites": 3,
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"elements": [
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"density": 11.233981780176125,
"density_atomic": 0.08114369307794973,
"volume": 36.97145010540851,
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"formula_full": "Nd1 Mn1 V1",
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},
{
"id": "oqmd-1360845",
"created_at": "2022-09-04T15:46:30.534607Z",
"updated_at": "2022-09-04T15:46:30.534634Z",
"structure_string": "W8 Se40\n1.0\n7.530184 0.000000 0.000000\n0.000000 5.400135 0.000000\n0.000000 0.000000 16.720461\nSe W\n40 8\ndirect\n0.158827 0.250000 0.018787 Se\n0.197613 0.750000 0.025560 Se\n0.369707 0.158964 0.061202 Se\n0.369707 0.341036 0.061202 Se\n0.228974 0.675171 0.117808 Se\n0.228974 0.824829 0.117808 Se\n0.466279 0.250000 0.178524 Se\n0.775131 0.012517 0.178865 Se\n0.775131 0.487483 0.178865 Se\n0.972239 0.750000 0.212388 Se\n0.472239 0.750000 0.287612 Se\n0.275131 0.012517 0.321135 Se\n0.275131 0.487483 0.321135 Se\n0.966279 0.250000 0.321476 Se\n0.728974 0.675171 0.382192 Se\n0.728974 0.824829 0.382192 Se\n0.869707 0.158964 0.438798 Se\n0.869707 0.341036 0.438798 Se\n0.697613 0.750000 0.474440 Se\n0.658827 0.250000 0.481213 Se\n0.341173 0.750000 0.518787 Se\n0.302387 0.250000 0.525560 Se\n0.130293 0.658964 0.561202 Se\n0.130293 0.841036 0.561202 Se\n0.271026 0.175171 0.617808 Se\n0.271026 0.324829 0.617808 Se\n0.033721 0.750000 0.678524 Se\n0.724869 0.512517 0.678865 Se\n0.724869 0.987483 0.678865 Se\n0.527761 0.250000 0.712388 Se\n0.027761 0.250000 0.787612 Se\n0.224869 0.512517 0.821135 Se\n0.224869 0.987483 0.821135 Se\n0.533721 0.750000 0.821476 Se\n0.771026 0.175171 0.882192 Se\n0.771026 0.324829 0.882192 Se\n0.630293 0.658964 0.938798 Se\n0.630293 0.841036 0.938798 Se\n0.802387 0.250000 0.974440 Se\n0.841173 0.750000 0.981213 Se\n0.670841 0.750000 0.128813 W\n0.866613 0.250000 0.139609 W\n0.366613 0.250000 0.360391 W\n0.170841 0.750000 0.371187 W\n0.829159 0.250000 0.628813 W\n0.633387 0.750000 0.639609 W\n0.133387 0.750000 0.860391 W\n0.329159 0.250000 0.871187 W\n",
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"elements": [
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"volume": 679.9209962320155,
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"formula_full": "W8 Se40",
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{
"id": "oqmd-1101414",
"created_at": "2022-09-04T15:41:17.395663Z",
"updated_at": "2022-09-04T15:41:17.395688Z",
"structure_string": "Cs4 Ga4 S4 O4\n1.0\n5.727506 0.000000 0.000000\n2.123414 6.267999 0.000000\n0.002727 0.027612 11.625958\nCs Ga O S\n4 4 4 4\ndirect\n0.117968 0.011144 0.158153 Cs\n0.626477 0.003577 0.340324 Cs\n0.369993 0.997939 0.659766 Cs\n0.882477 0.988847 0.842137 Cs\n0.645039 0.313593 0.086301 Ga\n0.270971 0.258028 0.416040 Ga\n0.729296 0.740725 0.584658 Ga\n0.354542 0.684110 0.912095 Ga\n0.862963 0.833534 0.108062 O\n0.348650 0.741298 0.424137 O\n0.652156 0.259209 0.573924 O\n0.137641 0.168346 0.894566 O\n0.573321 0.374573 0.127128 S\n0.050854 0.383164 0.374050 S\n0.949265 0.616900 0.626300 S\n0.428384 0.625005 0.872362 S\n",
"nsites": 16,
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"volume": 417.37191406254425,
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"formula_full": "Cs4 Ga4 S4 O4",
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"spacegroup": 2
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{
"id": "oqmd-1473546",
"created_at": "2022-09-04T15:52:16.067850Z",
"updated_at": "2022-09-04T15:52:16.067877Z",
"structure_string": "As2 Br10\n1.0\n5.302034 0.000000 0.000000\n-2.651017 4.591696 0.000000\n0.000000 0.000000 5.829129\nAs Br\n2 10\ndirect\n0.333333 0.666667 0.250000 As\n0.666667 0.333333 0.750000 As\n0.666667 0.333333 0.100333 Br\n0.152269 0.076135 0.250000 Br\n0.923865 0.076135 0.250000 Br\n0.923865 0.847731 0.250000 Br\n0.666667 0.333333 0.399667 Br\n0.333333 0.666667 0.600333 Br\n0.076135 0.152269 0.750000 Br\n0.076135 0.923865 0.750000 Br\n0.847731 0.923865 0.750000 Br\n0.333333 0.666667 0.899667 Br\n",
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"elements": [
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"volume": 141.9120592643834,
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"formula_full": "As2 Br10",
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"spacegroup": 194
}
]
}