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{
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{
"id": "jvasp-20531",
"created_at": "2022-09-04T14:38:30.112947Z",
"updated_at": "2022-09-04T14:38:30.112976Z",
"structure_string": "Ho1 Cu1\n1.0\n3.434171 0.000000 0.000000\n-0.000000 3.434171 -0.000000\n-0.000000 -0.000000 3.434171\nHo Cu\n1 1\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "jvasp-21493",
"created_at": "2022-09-04T14:38:30.126233Z",
"updated_at": "2022-09-04T14:38:30.126271Z",
"structure_string": "Nb6 Te8\n1.0\n5.410386 -9.371064 -0.000000\n5.410386 9.371064 0.000000\n-0.000000 -0.000000 3.671862\nNb Te\n6 8\ndirect\n0.898626 0.387468 0.250000 Nb\n0.511158 0.898626 0.750000 Nb\n0.387468 0.488843 0.750000 Nb\n0.612533 0.511158 0.250000 Nb\n0.488843 0.101375 0.250000 Nb\n0.101375 0.612532 0.750000 Nb\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.728802 0.064719 0.250000 Te\n0.664082 0.728802 0.750000 Te\n0.064719 0.335918 0.750000 Te\n0.935282 0.664082 0.250000 Te\n0.335918 0.271199 0.250000 Te\n0.271199 0.935281 0.750000 Te\n",
"nsites": 14,
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"density": 7.038630539187149,
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"volume": 372.3346900725723,
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{
"id": "jvasp-32134",
"created_at": "2022-09-04T14:38:13.234083Z",
"updated_at": "2022-09-04T14:38:13.234099Z",
"structure_string": "Sn2 Cl2\n1.0\n1.736838 -3.008289 -0.000000\n1.736838 3.008289 0.000000\n0.000000 -0.000000 10.149696\nSn Cl\n2 2\ndirect\n0.000000 0.000000 0.313493 Sn\n0.333335 0.666667 0.813493 Sn\n0.000000 0.000000 0.061508 Cl\n0.333335 0.666667 0.561507 Cl\n",
"nsites": 4,
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"elements": [
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"volume": 106.0625094530193,
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"formula_full": "Sn2 Cl2",
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},
{
"id": "jvasp-117754",
"created_at": "2022-09-04T14:38:26.062410Z",
"updated_at": "2022-09-04T14:38:26.062435Z",
"structure_string": "C2 Br1\n1.0\n6.212124 0.000000 0.000000\n0.000000 3.492049 0.000000\n0.000000 0.000000 2.565393\nC Br\n2 1\ndirect\n-0.033326 0.000000 0.746793 C\n-0.033326 0.000000 0.253206 C\n0.466652 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Br-C",
"density": 3.1009620528152695,
"density_atomic": 0.05390721607978106,
"volume": 55.65117656159595,
"volume_molar": 11.171307290451455,
"formula_full": "C2 Br1",
"formula_reduced": "C2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 3.809634701666666,
"spacegroup": 47
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{
"id": "jvasp-111379",
"created_at": "2022-09-04T14:38:26.256947Z",
"updated_at": "2022-09-04T14:38:26.256969Z",
"structure_string": "Cd3 Hg1\n1.0\n3.112140 -0.000000 0.000000\n-1.556070 2.695192 0.000000\n-0.000000 -0.000000 11.212629\nCd Hg\n3 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666666 0.753258 Cd\n0.333333 0.666666 0.246742 Cd\n0.000000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
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"chemical_system": "Cd-Hg",
"density": 9.495813608229495,
"density_atomic": 0.042530814932974954,
"volume": 94.04945581935519,
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"formula_full": "Cd3 Hg1",
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"spacegroup": 187
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{
"id": "jvasp-38586",
"created_at": "2022-09-04T14:38:06.514320Z",
"updated_at": "2022-09-04T14:38:06.514342Z",
"structure_string": "Nd3 Mg1\n1.0\n-2.480377 2.480377 5.070599\n2.480377 -2.480377 5.070599\n2.480377 2.480377 -5.070599\nNd Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Nd\n0.750001 0.250000 0.500002 Nd\n0.250000 0.750001 0.500002 Nd\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
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"density": 6.081911655930969,
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"volume": 124.78277769904496,
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"formula_full": "Nd3 Mg1",
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"spacegroup": 139
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{
"id": "jvasp-20618",
"created_at": "2022-09-04T14:38:14.370844Z",
"updated_at": "2022-09-04T14:38:14.370874Z",
"structure_string": "Ba1 Hg1\n1.0\n4.157748 0.000000 0.000000\n0.000000 4.157748 -0.000000\n0.000000 0.000000 4.157748\nBa Hg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 2,
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"elements": [
"Ba",
"Hg"
],
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"density": 7.807008431653829,
"density_atomic": 0.027826302734797918,
"volume": 71.87444264734887,
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"formula_full": "Ba1 Hg1",
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"spacegroup": 221
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{
"id": "jvasp-10194",
"created_at": "2022-09-04T14:38:06.501987Z",
"updated_at": "2022-09-04T14:38:06.502011Z",
"structure_string": "Th4 Se8\n1.0\n4.431631 0.000000 0.000000\n-0.000000 7.644534 0.000000\n0.000000 0.000000 9.141333\nTh Se\n4 8\ndirect\n0.250000 0.252655 0.623038 Th\n0.750000 0.747344 0.376961 Th\n0.250000 0.752655 0.876961 Th\n0.750000 0.247345 0.123038 Th\n0.250000 0.029168 0.335675 Se\n0.750000 0.970832 0.664325 Se\n0.250000 0.529168 0.164325 Se\n0.750000 0.470832 0.835675 Se\n0.750000 0.359164 0.430156 Se\n0.250000 0.640835 0.569843 Se\n0.750000 0.859164 0.069843 Se\n0.250000 0.140835 0.930156 Se\n",
"nsites": 12,
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"elements": [
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"density": 8.363784840633565,
"density_atomic": 0.03874869744766058,
"volume": 309.6878292801682,
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"formula_full": "Th4 Se8",
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"formula_anonymous": "AB2",
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{
"id": "jvasp-14764",
"created_at": "2022-09-04T14:38:13.275044Z",
"updated_at": "2022-09-04T14:38:13.275069Z",
"structure_string": "Th1 Zn4\n1.0\n4.009480 0.000000 -1.528912\n-0.583011 3.966866 -1.528912\n-0.018986 -0.021980 5.971977\nTh Zn\n1 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.617995 0.617995 0.235991 Zn\n0.250000 0.750001 0.500001 Zn\n0.750000 0.250000 0.500001 Zn\n0.382005 0.382006 0.764011 Zn\n",
"nsites": 5,
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"elements": [
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"density": 8.65505023060036,
"density_atomic": 0.05278982127555784,
"volume": 94.71522879193843,
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"spacegroup": 139
},
{
"id": "jvasp-4237",
"created_at": "2022-09-04T14:38:06.632272Z",
"updated_at": "2022-09-04T14:38:06.632294Z",
"structure_string": "Ga4 Br12\n1.0\n0.000000 8.863864 -0.060489\n5.539479 0.000000 0.000000\n0.000000 -3.390950 -10.390360\nGa Br\n4 12\ndirect\n0.703047 0.001563 0.050098 Ga\n0.296952 0.501563 0.449902 Ga\n0.296952 0.998438 0.949902 Ga\n0.703047 0.498438 0.550098 Ga\n0.832298 0.746557 0.213065 Br\n0.167701 0.246557 0.286935 Br\n0.167701 0.253443 0.786935 Br\n0.832298 0.753444 0.713065 Br\n0.831551 0.257475 0.950653 Br\n0.168449 0.757475 0.549347 Br\n0.168449 0.742525 0.049347 Br\n0.831551 0.242525 0.450653 Br\n0.500724 0.771112 0.882212 Br\n0.499275 0.271112 0.617788 Br\n0.499275 0.228888 0.117788 Br\n0.500724 0.728888 0.382212 Br\n",
"nsites": 16,
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"volume": 511.3152560082901,
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"formula_full": "Ga4 Br12",
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"spacegroup": 14
},
{
"id": "jvasp-41236",
"created_at": "2022-09-04T14:38:04.324755Z",
"updated_at": "2022-09-04T14:38:04.324783Z",
"structure_string": "Dy2 Al6\n1.0\n3.149091 -5.454385 -0.000000\n3.149091 5.454385 0.000000\n0.000000 -0.000000 4.611091\nDy Al\n2 6\ndirect\n0.666667 0.333333 0.250000 Dy\n0.333333 0.666667 0.750000 Dy\n0.852733 0.705466 0.750000 Al\n0.852733 0.147267 0.750000 Al\n0.294533 0.147267 0.750000 Al\n0.147267 0.294533 0.250000 Al\n0.147267 0.852733 0.250000 Al\n0.705466 0.852733 0.250000 Al\n",
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"formula_full": "Dy2 Al6",
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{
"id": "jvasp-14243",
"created_at": "2022-09-04T14:38:13.313423Z",
"updated_at": "2022-09-04T14:38:13.313452Z",
"structure_string": "Rb2 Hg7\n1.0\n3.585318 -6.209952 -0.000000\n3.585318 6.209952 0.000000\n0.000000 -0.000000 6.533014\nRb Hg\n2 7\ndirect\n0.333333 0.666667 0.838005 Rb\n0.666667 0.333333 0.161994 Rb\n0.181269 0.362537 0.332114 Hg\n0.637464 0.818732 0.332114 Hg\n0.181269 0.818731 0.332114 Hg\n0.818732 0.637464 0.667885 Hg\n0.818731 0.181269 0.667885 Hg\n0.362537 0.181269 0.667885 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 9,
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"elements": [
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}