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{
"id": "jvasp-4264",
"created_at": "2022-09-04T14:37:28.911678Z",
"updated_at": "2022-09-04T14:37:28.911734Z",
"structure_string": "Al4 Br12\n1.0\n0.000000 7.484806 -0.111218\n6.893358 0.000000 0.000000\n0.000000 -1.325558 -9.978995\nAl Br\n4 12\ndirect\n0.702299 0.096103 0.049604 Al\n0.297702 0.596103 0.450396 Al\n0.297702 0.903897 0.950396 Al\n0.702298 0.403897 0.549604 Al\n0.911650 0.911344 0.169782 Br\n0.088351 0.411344 0.330219 Br\n0.088351 0.088656 0.830219 Br\n0.911650 0.588656 0.669782 Br\n0.751132 0.410599 0.005725 Br\n0.248869 0.910599 0.494276 Br\n0.248868 0.589401 0.994276 Br\n0.751132 0.089401 0.505725 Br\n0.421905 0.071330 0.153474 Br\n0.578096 0.571330 0.346526 Br\n0.578096 0.928670 0.846526 Br\n0.421905 0.428670 0.653474 Br\n",
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"formula_full": "Al4 Br12",
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{
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"updated_at": "2022-09-04T14:37:07.638487Z",
"structure_string": "Ho2 Te6\n1.0\n4.033451 0.000000 0.000000\n0.000000 0.000000 4.592964\n-2.016726 -13.923596 -0.000000\nHo Te\n2 6\ndirect\n0.948888 0.250000 0.897776 Ho\n0.051111 0.749999 0.102225 Ho\n0.835910 0.250000 0.671821 Te\n0.164089 0.749999 0.328179 Te\n0.687293 0.250000 0.374586 Te\n0.312706 0.749999 0.625414 Te\n0.552681 0.250000 0.105362 Te\n0.447317 0.749999 0.894638 Te\n",
"nsites": 8,
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"elements": [
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"formula_full": "Ho2 Te6",
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},
{
"id": "jvasp-74603",
"created_at": "2022-09-04T14:36:22.004100Z",
"updated_at": "2022-09-04T14:36:22.004127Z",
"structure_string": "Be1 Bi4 Sb1\n1.0\n0.000000 4.590304 4.590304\n4.590304 -0.000000 4.590304\n4.590304 4.590304 0.000000\nBe Bi Sb\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.124470 0.625176 0.625176 Bi\n0.625176 0.625176 0.625176 Bi\n0.625176 0.124470 0.625176 Bi\n0.625176 0.625176 0.124470 Bi\n0.250000 0.250000 0.250000 Sb\n",
"nsites": 6,
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"elements": [
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"Bi",
"Sb"
],
"chemical_system": "Be-Bi-Sb",
"density": 8.29819587582843,
"density_atomic": 0.031016794293744526,
"volume": 193.44358875959279,
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"formula_full": "Be1 Bi4 Sb1",
"formula_reduced": "BeBi4Sb",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-117556",
"created_at": "2022-09-04T14:38:35.708102Z",
"updated_at": "2022-09-04T14:38:35.708122Z",
"structure_string": "Ba1 Sb1 Cl2\n1.0\n3.936649 0.000000 0.000000\n0.000000 5.476856 0.000000\n0.000000 0.000000 5.981374\nBa Sb Cl\n1 1 2\ndirect\n0.500000 0.500000 0.750567 Ba\n0.000000 0.000000 0.538183 Sb\n0.000000 0.000000 0.966645 Cl\n0.500000 0.500000 0.244601 Cl\n",
"nsites": 4,
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"elements": [
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"Sb",
"Cl"
],
"chemical_system": "Ba-Cl-Sb",
"density": 4.249079434070732,
"density_atomic": 0.031017087588206958,
"volume": 128.9611730509748,
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"formula_full": "Ba1 Sb1 Cl2",
"formula_reduced": "BaSbCl2",
"formula_anonymous": "ABC2",
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"spacegroup": 25
},
{
"id": "jvasp-28862",
"created_at": "2022-09-04T14:37:38.385348Z",
"updated_at": "2022-09-04T14:37:38.385386Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.404920 -0.000000 0.000000\n-1.702461 2.948745 -0.000005\n0.000000 -0.000065 38.530552\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333354 0.666708 0.706250 Te\n0.666646 0.333291 0.045206 Te\n0.666649 0.333296 0.142839 Te\n0.333351 0.666704 0.608569 Te\n0.666689 0.333376 0.281815 Mo\n0.333314 0.666625 0.093945 W\n0.333311 0.666621 0.469654 W\n0.666688 0.333375 0.657496 W\n0.333354 0.666708 0.324563 Se\n0.333351 0.666705 0.239093 Se\n0.666642 0.333283 0.430581 S\n0.666645 0.333288 0.508738 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
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"S"
],
"chemical_system": "Mo-S-Se-Te-W",
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"density_atomic": 0.03101929229982603,
"volume": 386.85602121449114,
"volume_molar": 19.414178446726766,
"formula_full": "Te4 Mo1 W3 Se2 S2",
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{
"id": "jvasp-79729",
"created_at": "2022-09-04T14:37:08.710767Z",
"updated_at": "2022-09-04T14:37:08.710785Z",
"structure_string": "Tl2 Hg1 Se1\n1.0\n-18.920188 6.529419 -0.258117\n-13.091769 3.071979 2.189572\n-11.726796 6.933847 -0.174779\nTl Hg Se\n2 1 1\ndirect\n0.741896 -0.000777 -0.000778 Tl\n0.258106 0.000775 0.000777 Tl\n0.500001 -0.000001 -0.000000 Hg\n0.999999 -0.000000 0.000000 Se\n",
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"elements": [
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],
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"density": 8.863984900589895,
"density_atomic": 0.03102070459106405,
"volume": 128.94613622516673,
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"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-12926",
"created_at": "2022-09-04T14:37:07.044972Z",
"updated_at": "2022-09-04T14:37:07.044996Z",
"structure_string": "Ca2 In2 Br6\n1.0\n4.245547 -0.000000 0.000000\n-2.122773 6.986158 -0.000000\n-0.000000 0.000000 10.868456\nCa In Br\n2 2 6\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.758867 0.517731 0.750000 In\n0.241135 0.482269 0.250000 In\n0.863668 0.727333 0.451586 Br\n0.136334 0.272668 0.548414 Br\n0.136334 0.272668 0.951586 Br\n0.863668 0.727333 0.048414 Br\n0.433832 0.867662 0.750000 Br\n0.566169 0.132338 0.250000 Br\n",
"nsites": 10,
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"elements": [
"Ca",
"In",
"Br"
],
"chemical_system": "Br-Ca-In",
"density": 4.065416735680573,
"density_atomic": 0.03102130701707613,
"volume": 322.3590803087489,
"volume_molar": 19.412917568834303,
"formula_full": "Ca2 In2 Br6",
"formula_reduced": "CaInBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-100958",
"created_at": "2022-09-04T14:36:40.665648Z",
"updated_at": "2022-09-04T14:36:40.665676Z",
"structure_string": "Ca1 Ac1 Tl2\n1.0\n4.910937 -0.000000 2.835331\n1.636979 4.630076 2.835331\n-0.000000 -0.000000 5.670662\nCa Ac Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.499999 Ac\n0.750000 0.750001 0.749999 Tl\n0.250000 0.250000 0.250000 Tl\n",
"nsites": 4,
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"elements": [
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"Ac",
"Tl"
],
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"density_atomic": 0.031022282389727276,
"volume": 128.93957800231232,
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"formula_full": "Ca1 Ac1 Tl2",
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"spacegroup": 225
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{
"id": "jvasp-102947",
"created_at": "2022-09-04T14:36:34.258770Z",
"updated_at": "2022-09-04T14:36:34.258786Z",
"structure_string": "K1 Rb1 Au2\n1.0\n4.910926 -0.000000 2.835324\n1.636976 4.630066 2.835324\n0.000000 0.000000 5.670649\nK Rb Au\n1 1 2\ndirect\n0.500001 0.500000 0.499999 K\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.249999 Au\n0.750001 0.750001 0.749998 Au\n",
"nsites": 4,
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"elements": [
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"Rb",
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],
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},
{
"id": "jvasp-99703",
"created_at": "2022-09-04T14:36:14.168295Z",
"updated_at": "2022-09-04T14:36:14.168316Z",
"structure_string": "K2 La1 Au1 Cl6\n1.0\n6.665093 0.000000 3.848093\n2.221697 6.283910 3.848093\n0.000000 0.000000 7.696186\nK La Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Au\n0.747691 0.252309 0.252309 Cl\n0.252309 0.252309 0.747691 Cl\n0.252309 0.747691 0.747691 Cl\n0.252309 0.747691 0.252308 Cl\n0.747691 0.252309 0.747691 Cl\n0.747691 0.747691 0.252308 Cl\n",
"nsites": 10,
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"density_atomic": 0.031023320171733038,
"volume": 322.3381618938234,
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"formula_full": "K2 La1 Au1 Cl6",
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{
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"created_at": "2022-09-04T14:37:00.035834Z",
"updated_at": "2022-09-04T14:37:00.035859Z",
"structure_string": "K2 Al2 Te4\n1.0\n6.153982 -0.000000 3.329387\n3.076991 6.070710 1.664693\n0.188312 -0.000000 7.004080\nK Al Te\n2 2 4\ndirect\n0.750000 0.000000 0.000001 K\n0.250000 0.000000 0.000000 K\n0.749999 0.500000 0.500000 Al\n0.250000 0.500000 0.500000 Al\n0.166426 0.500000 0.167146 Te\n0.333573 0.832854 0.500000 Te\n0.666426 0.167146 0.500000 Te\n0.833573 0.500000 0.832854 Te\n",
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"volume": 257.8595916147156,
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"formula_full": "K2 Al2 Te4",
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{
"id": "jvasp-51439",
"created_at": "2022-09-04T14:37:19.551779Z",
"updated_at": "2022-09-04T14:37:19.551797Z",
"structure_string": "Zr3 Cd2\n1.0\n5.184790 -0.000000 0.000000\n-0.000000 5.574978 0.000000\n0.000000 0.000000 5.575245\nZr Cd\n3 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n",
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}