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{
"id": "jvasp-108071",
"created_at": "2022-09-04T14:36:00.477832Z",
"updated_at": "2022-09-04T14:36:00.477856Z",
"structure_string": "Sr1 Nd1 Fe1 O4\n1.0\n3.702602 0.112792 -5.881257\n-0.213443 3.698165 -5.881257\n-0.103268 -0.112792 6.948941\nSr Nd Fe O\n1 1 1 4\ndirect\n0.643605 0.643605 0.000000 Sr\n0.357692 0.357692 0.000000 Nd\n0.000552 0.000552 0.000000 Fe\n0.833398 0.833398 0.000000 O\n0.177025 0.177025 0.000000 O\n0.993864 0.493865 0.499999 O\n0.493865 0.993865 0.500001 O\n",
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{
"id": "jvasp-70251",
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"updated_at": "2022-09-04T14:36:00.477765Z",
"structure_string": "Y1 Be2 Fe1\n1.0\n2.963720 0.000000 -0.000000\n0.000000 2.963720 0.000000\n0.000000 0.000000 6.060683\nY Be Fe\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.833211 Be\n0.000000 0.000000 0.166789 Be\n0.500000 0.500000 0.000000 Fe\n",
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"formula_full": "Y1 Be2 Fe1",
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{
"id": "jvasp-93145",
"created_at": "2022-09-04T14:36:00.477305Z",
"updated_at": "2022-09-04T14:36:00.477331Z",
"structure_string": "Ce1 Mg6 Mo1\n1.0\n6.588113 0.492648 0.000000\n-2.867411 4.966500 0.000000\n0.000000 0.000000 5.138548\nCe Mg Mo\n1 6 1\ndirect\n0.140847 0.320423 0.250000 Ce\n0.645889 0.323295 0.250000 Mg\n0.645889 0.822593 0.250000 Mg\n0.340233 0.162165 0.750000 Mg\n0.340233 0.678068 0.750000 Mg\n0.822314 0.161158 0.750000 Mg\n0.898987 0.699494 0.750000 Mg\n0.165610 0.832804 0.250000 Mo\n",
"nsites": 8,
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"elements": [
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"density": 3.6155508768822324,
"density_atomic": 0.045612264001404904,
"volume": 175.3914254235131,
"volume_molar": 13.202898149967984,
"formula_full": "Ce1 Mg6 Mo1",
"formula_reduced": "CeMg6Mo",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.4718482124999999,
"spacegroup": 38
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{
"id": "jvasp-67131",
"created_at": "2022-09-04T14:36:00.476290Z",
"updated_at": "2022-09-04T14:36:00.476319Z",
"structure_string": "Mn1 Be1 Ni1\n1.0\n-1.239898 1.239898 4.757609\n1.239898 -1.239898 4.757609\n1.239898 1.239898 -4.757609\nMn Be Ni\n1 1 1\ndirect\n0.341505 0.341505 0.000000 Mn\n0.005113 0.005113 0.000000 Be\n0.653381 0.653381 0.000000 Ni\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Be-Mn-Ni",
"density": 6.961028723198763,
"density_atomic": 0.1025417198889416,
"volume": 29.256384652502096,
"volume_molar": 5.872868883535711,
"formula_full": "Mn1 Be1 Ni1",
"formula_reduced": "MnBeNi",
"formula_anonymous": "ABC",
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},
{
"id": "jvasp-65196",
"created_at": "2022-09-04T14:36:00.473091Z",
"updated_at": "2022-09-04T14:36:00.473116Z",
"structure_string": "Ca4 Ti1 Be1\n1.0\n-0.000000 4.529073 4.529073\n4.529073 -0.000000 4.529073\n4.529073 4.529073 0.000000\nCa Ti Be\n4 1 1\ndirect\n0.125452 0.624849 0.624849 Ca\n0.624849 0.624849 0.624849 Ca\n0.624849 0.125452 0.624849 Ca\n0.624849 0.624849 0.125452 Ca\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Be\n",
"nsites": 6,
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"elements": [
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"Ti",
"Be"
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"chemical_system": "Be-Ca-Ti",
"density": 1.941034829911846,
"density_atomic": 0.03229187721764319,
"volume": 185.80524010916906,
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"formula_full": "Ca4 Ti1 Be1",
"formula_reduced": "Ca4TiBe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-75820",
"created_at": "2022-09-04T14:36:00.457214Z",
"updated_at": "2022-09-04T14:36:00.457244Z",
"structure_string": "As1 Ir1 Br1\n1.0\n-0.000000 3.167199 3.167199\n3.167199 -0.000000 3.167199\n3.167199 3.167199 -0.000000\nAs Ir Br\n1 1 1\ndirect\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Br\n",
"nsites": 3,
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"elements": [
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"Br"
],
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"volume": 63.54129336597997,
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"formula_full": "As1 Ir1 Br1",
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"formula_anonymous": "ABC",
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{
"id": "jvasp-74449",
"created_at": "2022-09-04T14:36:00.442306Z",
"updated_at": "2022-09-04T14:36:00.442338Z",
"structure_string": "Be1 Cu4 Tc1\n1.0\n-0.000000 3.343703 3.343703\n3.343703 -0.000000 3.343703\n3.343703 3.343703 -0.000000\nBe Cu Tc\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.374813 0.374813 0.374813 Cu\n0.374813 0.875558 0.374813 Cu\n0.374813 0.374813 0.875558 Cu\n0.875558 0.374813 0.374813 Cu\n0.749999 0.749999 0.749999 Tc\n",
"nsites": 6,
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"volume": 74.76753801502099,
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"formula_full": "Be1 Cu4 Tc1",
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"spacegroup": 216
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{
"id": "jvasp-64995",
"created_at": "2022-09-04T14:36:00.440770Z",
"updated_at": "2022-09-04T14:36:00.440795Z",
"structure_string": "Sc1 Be2 Cu1\n1.0\n-2.075868 2.075868 2.936296\n2.075868 -2.075868 2.936296\n2.075868 2.075868 -2.936296\nSc Be Cu\n1 2 1\ndirect\n0.750001 0.250000 0.500000 Sc\n0.000000 0.000000 0.000000 Be\n0.250000 0.750001 0.500000 Be\n0.500001 0.500001 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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"density": 4.151170104601223,
"density_atomic": 0.07903158612603625,
"volume": 50.61267521090831,
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"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-93458",
"created_at": "2022-09-04T14:36:00.437748Z",
"updated_at": "2022-09-04T14:36:00.437775Z",
"structure_string": "Fe2 O4\n1.0\n-0.601775 3.358478 1.432912\n3.411965 -0.000000 1.432912\n3.553032 0.168589 -3.681628\nFe O\n2 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250002 0.500000 Fe\n0.460541 0.039459 0.921082 O\n0.789460 0.210540 0.578920 O\n0.210542 0.789460 0.421083 O\n0.039461 0.460541 0.078920 O\n",
"nsites": 6,
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"elements": [
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"density": 4.841607547730639,
"density_atomic": 0.0995750713215559,
"volume": 60.25604521662167,
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"formula_full": "Fe2 O4",
"formula_reduced": "FeO2",
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"spacegroup": 141
},
{
"id": "jvasp-67279",
"created_at": "2022-09-04T14:36:00.437386Z",
"updated_at": "2022-09-04T14:36:00.437413Z",
"structure_string": "Li1 Be1 Fe1\n1.0\n1.211176 -2.097818 0.000000\n1.211176 2.097818 -0.000000\n0.000000 -0.000000 6.227718\nLi Be Fe\n1 1 1\ndirect\n0.333334 0.666669 0.665726 Li\n0.000000 0.000000 0.018373 Be\n0.666669 0.333334 0.315901 Fe\n",
"nsites": 3,
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"elements": [
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"volume": 31.647105768462332,
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"spacegroup": 156
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{
"id": "jvasp-95284",
"created_at": "2022-09-04T14:36:00.437065Z",
"updated_at": "2022-09-04T14:36:00.437094Z",
"structure_string": "Sr4 Mg4 P12 N20 O8\n1.0\n6.143602 0.000000 -3.312996\n0.000000 6.656926 0.000000\n-0.007196 0.000000 13.948888\nSr Mg P N O\n4 4 12 20 8\ndirect\n0.482291 0.250972 0.604175 Sr\n0.517708 0.750972 0.895825 Sr\n0.517708 0.749029 0.395825 Sr\n0.482291 0.249029 0.104175 Sr\n0.020535 0.493106 0.885133 Mg\n0.979464 0.993107 0.614867 Mg\n0.979464 0.506894 0.114867 Mg\n0.020535 0.006894 0.385133 Mg\n0.276315 0.259812 0.289098 P\n0.723684 0.759812 0.210902 P\n0.723684 0.740189 0.710902 P\n0.276315 0.240189 0.789098 P\n0.259893 0.776176 0.089784 P\n0.740106 0.276176 0.410216 P\n0.259893 0.723825 0.589784 P\n0.064859 0.517234 0.380750 P\n0.935140 0.017233 0.119249 P\n0.935140 0.482767 0.619249 P\n0.064859 0.982767 0.880750 P\n0.740106 0.223825 0.910216 P\n0.178412 0.477110 0.303221 N\n0.728263 0.080855 0.001693 N\n0.271736 0.580855 0.498306 N\n0.271736 0.919146 0.998306 N\n0.728263 0.419146 0.501693 N\n0.513753 0.298401 0.297287 N\n0.486247 0.798401 0.202713 N\n0.486246 0.701600 0.702713 N\n0.513752 0.201599 0.797287 N\n0.821587 0.977110 0.196779 N\n0.052613 0.811463 0.111379 N\n0.178412 0.022891 0.803221 N\n0.821587 0.522891 0.696779 N\n0.947386 0.188537 0.888621 N\n0.947386 0.311463 0.388621 N\n0.052613 0.688538 0.611379 N\n0.893885 0.794772 0.838803 N\n0.893886 0.705229 0.338803 N\n0.106114 0.205228 0.161197 N\n0.106113 0.294772 0.661197 N\n0.711196 0.592168 0.129088 O\n0.221119 0.949595 0.550173 O\n0.778879 0.449595 0.949827 O\n0.778880 0.050406 0.449827 O\n0.221120 0.550406 0.050173 O\n0.288803 0.407833 0.870911 O\n0.711195 0.907833 0.629088 O\n0.288804 0.092168 0.370911 O\n",
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"formula_full": "Sr4 Mg4 P12 N20 O8",
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{
"id": "jvasp-91534",
"created_at": "2022-09-04T14:36:00.434591Z",
"updated_at": "2022-09-04T14:36:00.434613Z",
"structure_string": "Ce2 Fe2 Sb4\n1.0\n4.356880 0.000000 -0.000000\n-0.000000 4.356880 -0.000000\n-0.000000 -0.000000 9.543239\nCe Fe Sb\n2 2 4\ndirect\n0.750000 0.750000 0.732371 Ce\n0.250000 0.250000 0.267629 Ce\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.000000 Sb\n0.750000 0.250000 0.000000 Sb\n0.750000 0.750000 0.357106 Sb\n0.250000 0.250000 0.642894 Sb\n",
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"spacegroup": 129
}
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}