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{
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{
"id": "jvasp-20519",
"created_at": "2022-09-04T14:37:57.653164Z",
"updated_at": "2022-09-04T14:37:57.653180Z",
"structure_string": "Yb4 Cu4\n1.0\n4.238300 0.000000 0.000000\n0.000000 5.537521 0.000000\n0.000000 0.000000 7.189791\nYb Cu\n4 4\ndirect\n0.250000 0.132439 0.180825 Yb\n0.750000 0.867560 0.819175 Yb\n0.750000 0.632439 0.319175 Yb\n0.250000 0.367560 0.680825 Yb\n0.250000 0.621223 0.034450 Cu\n0.750000 0.378777 0.965549 Cu\n0.750000 0.121223 0.465549 Cu\n0.250000 0.878777 0.534450 Cu\n",
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{
"id": "jvasp-14038",
"created_at": "2022-09-04T14:37:50.548780Z",
"updated_at": "2022-09-04T14:37:50.548790Z",
"structure_string": "Hg8 I4 O4\n1.0\n6.595530 -0.001466 -1.259718\n-0.498380 6.580160 -2.617035\n0.031764 0.028071 9.692941\nHg I O\n8 4 4\ndirect\n0.222877 0.088600 0.852996 Hg\n0.277122 0.235605 0.147004 Hg\n0.777122 0.911399 0.147004 Hg\n0.722877 0.764394 0.852996 Hg\n0.228145 0.147594 0.495088 Hg\n0.271855 0.652506 0.504912 Hg\n0.771855 0.852405 0.504912 Hg\n0.728145 0.347493 0.495088 Hg\n0.314369 0.780819 0.222390 I\n0.185630 0.558429 0.777610 I\n0.685630 0.219181 0.777610 I\n0.814369 0.441570 0.222390 I\n0.162589 0.947926 0.606620 O\n0.337411 0.341307 0.393381 O\n0.837411 0.052073 0.393380 O\n0.662589 0.658692 0.606619 O\n",
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"formula_full": "Hg8 I4 O4",
"formula_reduced": "Hg2IO",
"formula_anonymous": "ABC2",
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"spacegroup": 15
},
{
"id": "jvasp-58854",
"created_at": "2022-09-04T14:38:01.188386Z",
"updated_at": "2022-09-04T14:38:01.188407Z",
"structure_string": "Rb8 Cd2 Br12\n1.0\n9.239878 0.078945 0.056649\n0.056784 9.240041 0.056649\n0.078756 0.078945 9.239716\nRb Cd Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750001 Rb\n0.871212 0.628788 0.250000 Rb\n0.250000 0.871211 0.628789 Rb\n0.628789 0.249999 0.871212 Rb\n0.128789 0.371211 0.750000 Rb\n0.750000 0.128788 0.371212 Rb\n0.371211 0.750000 0.128789 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.499999 0.500000 Cd\n0.706833 0.930847 0.059804 Br\n0.430847 0.206833 0.559804 Br\n0.440196 0.569152 0.793167 Br\n0.793167 0.440195 0.569153 Br\n0.569153 0.793166 0.440197 Br\n0.069153 0.940196 0.293167 Br\n0.293167 0.069152 0.940197 Br\n0.940196 0.293166 0.069153 Br\n0.559804 0.430847 0.206834 Br\n0.206834 0.559803 0.430847 Br\n0.059804 0.706833 0.930848 Br\n0.930847 0.059803 0.706834 Br\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Br-Cd-Rb",
"density": 3.9315019667350546,
"density_atomic": 0.027892782628074018,
"volume": 788.7345014425722,
"volume_molar": 21.5903190452527,
"formula_full": "Rb8 Cd2 Br12",
"formula_reduced": "Rb4CdBr6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.0,
"spacegroup": 167
},
{
"id": "jvasp-22440",
"created_at": "2022-09-04T14:37:49.735078Z",
"updated_at": "2022-09-04T14:37:49.735097Z",
"structure_string": "Sr4 Be4 F16\n1.0\n0.000000 5.383236 0.025358\n8.236757 0.000000 0.000000\n0.000000 -5.218972 -6.854755\nSr Be F\n4 4 16\ndirect\n0.031446 0.308031 0.331052 Sr\n0.968555 0.808031 0.168948 Sr\n0.968555 0.691969 0.668948 Sr\n0.031447 0.191969 0.831053 Sr\n0.431377 0.953590 0.683628 Be\n0.568625 0.453590 0.816373 Be\n0.568625 0.046410 0.316373 Be\n0.431376 0.546411 0.183628 Be\n0.299625 0.542718 0.303760 F\n0.700376 0.042718 0.196240 F\n0.760672 0.317421 0.970913 F\n0.239330 0.817421 0.529088 F\n0.239330 0.682579 0.029087 F\n0.760671 0.182579 0.470913 F\n0.410357 0.123469 0.597951 F\n0.208163 0.411965 0.678512 F\n0.589644 0.876531 0.402050 F\n0.410357 0.376531 0.097950 F\n0.299625 0.957283 0.803760 F\n0.791839 0.911965 0.821489 F\n0.791838 0.588035 0.321489 F\n0.208163 0.088035 0.178511 F\n0.589645 0.623470 0.902050 F\n0.700377 0.457282 0.696241 F\n",
"nsites": 24,
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"elements": [
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"density": 3.786025583010057,
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"formula_full": "Sr4 Be4 F16",
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},
{
"id": "jvasp-19773",
"created_at": "2022-09-04T14:37:49.729684Z",
"updated_at": "2022-09-04T14:37:49.729714Z",
"structure_string": "Tm1 Ga3\n1.0\n4.230552 0.000000 -0.000000\n-0.000000 4.230552 -0.000000\n0.000000 0.000000 4.230552\nTm Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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],
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"volume": 75.71660150926196,
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"formula_full": "Tm1 Ga3",
"formula_reduced": "TmGa3",
"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "jvasp-39592",
"created_at": "2022-09-04T14:37:57.670058Z",
"updated_at": "2022-09-04T14:37:57.670080Z",
"structure_string": "Tb1 Sm1 Hg2\n1.0\n-0.000000 3.737460 3.737460\n3.737460 0.000000 3.737460\n3.737460 3.737460 -0.000000\nTb Sm Hg\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Tb\n0.250001 0.250001 0.250001 Sm\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n",
"nsites": 4,
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"elements": [
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"Sm",
"Hg"
],
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"density": 11.298800582326182,
"density_atomic": 0.03830895767088567,
"volume": 104.41422171712988,
"volume_molar": 15.719928513160124,
"formula_full": "Tb1 Sm1 Hg2",
"formula_reduced": "TbSmHg2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-107922",
"created_at": "2022-09-04T14:37:50.465896Z",
"updated_at": "2022-09-04T14:37:50.465923Z",
"structure_string": "Ga6 Ge2\n1.0\n6.025792 -0.000000 0.000000\n-3.012895 5.218489 0.000000\n-0.000000 -0.000000 4.959788\nGa Ge\n6 2\ndirect\n0.167567 0.335134 0.250000 Ga\n0.664865 0.832433 0.250000 Ga\n0.167567 0.832433 0.250000 Ga\n0.832432 0.664866 0.750000 Ga\n0.335134 0.167568 0.750000 Ga\n0.832432 0.167568 0.750000 Ga\n0.333333 0.666667 0.750000 Ge\n0.666666 0.333333 0.250000 Ge\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.05129416501777271,
"volume": 155.9631587185036,
"volume_molar": 11.740401189713124,
"formula_full": "Ga6 Ge2",
"formula_reduced": "Ga3Ge",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-38872",
"created_at": "2022-09-04T14:37:49.726968Z",
"updated_at": "2022-09-04T14:37:49.726986Z",
"structure_string": "Mg1 Sc1 Hg2\n1.0\n0.000000 3.461134 3.461134\n3.461134 -0.000000 3.461134\n3.461134 3.461134 0.000000\nMg Sc Hg\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Mg\n0.749999 0.749999 0.749999 Sc\n0.000000 0.000000 0.000000 Hg\n0.499998 0.499998 0.499998 Hg\n",
"nsites": 4,
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"density": 9.420391332814647,
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},
{
"id": "jvasp-36896",
"created_at": "2022-09-04T14:38:01.691651Z",
"updated_at": "2022-09-04T14:38:01.691671Z",
"structure_string": "Rb1 Ag1 Br3\n1.0\n5.365890 0.004202 0.000114\n-0.004284 5.366010 0.007578\n-0.000139 -0.007727 5.365965\nRb Ag Br\n1 1 3\ndirect\n-0.000003 0.011788 0.001865 Rb\n0.500011 0.512080 0.502066 Ag\n0.000001 0.512006 0.501910 Br\n0.500040 0.012076 0.502110 Br\n0.499949 0.512048 0.002045 Br\n",
"nsites": 5,
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"density": 4.654177057078486,
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"volume": 154.5048916047008,
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"formula_full": "Rb1 Ag1 Br3",
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"spacegroup": 221
},
{
"id": "jvasp-38033",
"created_at": "2022-09-04T14:38:01.692659Z",
"updated_at": "2022-09-04T14:38:01.692676Z",
"structure_string": "Ge2 Cl2 F2\n1.0\n3.740865 -0.000000 -0.000000\n0.000000 3.740865 -0.000000\n0.000000 0.000000 7.353852\nGe Cl F\n2 2 2\ndirect\n0.500001 0.000000 0.806985 Ge\n0.000000 0.500001 0.193015 Ge\n0.000000 0.500001 0.657130 Cl\n0.500001 0.000000 0.342870 Cl\n0.000000 0.000000 0.000000 F\n0.500001 0.500001 0.000000 F\n",
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"spacegroup": 129
},
{
"id": "jvasp-38931",
"created_at": "2022-09-04T14:38:01.236062Z",
"updated_at": "2022-09-04T14:38:01.236095Z",
"structure_string": "Mg2 Tl6\n1.0\n3.412155 -5.910026 -0.000000\n3.412155 5.910026 0.000000\n-0.000000 -0.000000 5.597937\nMg Tl\n2 6\ndirect\n0.666666 0.333332 0.250000 Mg\n0.333332 0.666666 0.750000 Mg\n0.662607 0.831304 0.250000 Tl\n0.168695 0.831304 0.250000 Tl\n0.168695 0.337392 0.250000 Tl\n0.831304 0.662607 0.750000 Tl\n0.831304 0.168695 0.750000 Tl\n0.337392 0.168695 0.750000 Tl\n",
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{
"id": "jvasp-16579",
"created_at": "2022-09-04T14:38:01.702865Z",
"updated_at": "2022-09-04T14:38:01.702890Z",
"structure_string": "Mn1 Zn3\n1.0\n3.812552 -0.000000 -0.000000\n-0.000000 3.812552 -0.000000\n0.000000 -0.000000 3.812552\nMn Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n",
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}
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}