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{
"id": "jvasp-34536",
"created_at": "2022-09-04T14:37:09.011168Z",
"updated_at": "2022-09-04T14:37:09.011197Z",
"structure_string": "Ba3 In2 Br2 O5\n1.0\n4.254682 -0.000000 -0.690837\n-0.112172 4.253203 -0.690837\n-0.007959 -0.008172 13.398115\nBa In Br O\n3 2 2 5\ndirect\n0.655364 0.655364 0.310728 Ba\n0.344635 0.344636 0.689271 Ba\n0.500000 0.500000 -0.000000 Ba\n0.920266 0.920265 0.840530 In\n0.079734 0.079734 0.159470 In\n0.794552 0.794552 0.589104 Br\n0.205448 0.205448 0.410896 Br\n0.909841 0.409841 0.819683 O\n0.590158 0.090159 0.180316 O\n0.409841 0.909841 0.819683 O\n0.090159 0.590158 0.180316 O\n0.000000 0.000000 0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:37:42.293847Z",
"structure_string": "Ba6 Ca4 Si4 N12\n1.0\n4.956749 3.429990 -1.033020\n4.956749 -3.429990 -1.033020\n0.005290 0.000000 -13.412294\nBa Ca Si N\n6 4 4 12\ndirect\n0.404474 0.595526 0.250000 Ba\n0.595526 0.404474 0.750000 Ba\n0.798580 0.323285 0.007062 Ba\n0.676716 0.201421 0.492938 Ba\n0.201421 0.676716 0.992938 Ba\n0.323285 0.798580 0.507061 Ba\n0.091707 0.211341 0.282249 Ca\n0.788660 0.908294 0.217751 Ca\n0.908294 0.788660 0.717751 Ca\n0.211341 0.091707 0.782249 Ca\n0.630320 0.928374 0.920035 Si\n0.071626 0.369681 0.579964 Si\n0.928374 0.630320 0.420036 Si\n0.369681 0.071626 0.079964 Si\n0.227716 0.436809 0.661532 N\n0.983786 0.890203 0.369711 N\n0.109797 0.016214 0.130288 N\n0.016214 0.109797 0.630288 N\n0.890203 0.983786 0.869711 N\n0.197479 0.377006 0.446469 N\n0.622994 0.802522 0.053531 N\n0.802522 0.622994 0.553531 N\n0.377006 0.197479 0.946468 N\n0.772284 0.563192 0.338468 N\n0.436809 0.227716 0.161532 N\n0.563192 0.772284 0.838468 N\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.057014616305496715,
"volume": 456.0234144291412,
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"formula_full": "Ba6 Ca4 Si4 N12",
"formula_reduced": "Ba3Ca2(SiN3)2",
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},
{
"id": "jvasp-122112",
"created_at": "2022-09-04T14:38:55.382927Z",
"updated_at": "2022-09-04T14:38:55.382954Z",
"structure_string": "Na3 Sm2 Si2 Se6\n1.0\n7.103653 0.333612 1.319633\n-3.540861 6.167292 1.319633\n0.158500 0.289210 7.656190\nNa Sm Si Se\n3 2 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.658377 0.341622 -0.000000 Na\n0.341622 0.658377 -0.000000 Na\n0.836469 0.163530 0.500000 Sm\n0.163530 0.836469 0.500000 Sm\n0.565046 0.565046 0.330860 Si\n0.434954 0.434954 0.669139 Si\n0.210785 0.210785 0.239099 Se\n0.789215 0.789215 0.760901 Se\n0.592285 0.924302 0.272248 Se\n0.407714 0.075697 0.727752 Se\n0.075697 0.407714 0.727752 Se\n0.924302 0.592285 0.272248 Se\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.40429442360694,
"density_atomic": 0.038327575499468754,
"volume": 339.181381305483,
"volume_molar": 15.7122924722527,
"formula_full": "Na3 Sm2 Si2 Se6",
"formula_reduced": "Na3Sm2(SiSe3)2",
"formula_anonymous": "A2B2C3D6",
"energy_above_hull": null,
"spacegroup": 12
},
{
"id": "jvasp-29696",
"created_at": "2022-09-04T14:37:51.679003Z",
"updated_at": "2022-09-04T14:37:51.679025Z",
"structure_string": "Cu3 Te2 Br2 O6\n1.0\n5.522255 0.044775 1.377112\n1.890726 5.188687 1.377112\n-0.009539 -0.006735 8.152547\nCu Te Br O\n3 2 2 6\ndirect\n0.089788 0.089789 0.634678 Cu\n0.500001 0.500000 0.500000 Cu\n0.910213 0.910212 0.365322 Cu\n0.333376 0.333376 0.233631 Te\n0.666625 0.666625 0.766369 Te\n0.205520 0.205521 0.866680 Br\n0.794481 0.794480 0.133319 Br\n0.861571 0.861570 0.628894 O\n0.222264 0.611841 0.367706 O\n0.777737 0.388159 0.632293 O\n0.611841 0.222264 0.367706 O\n0.388160 0.777737 0.632293 O\n0.138430 0.138431 0.371106 O\n",
"nsites": 13,
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"elements": [
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"volume": 233.00807102203012,
"volume_molar": 10.793903091621097,
"formula_full": "Cu3 Te2 Br2 O6",
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{
"id": "jvasp-29434",
"created_at": "2022-09-04T14:37:53.702783Z",
"updated_at": "2022-09-04T14:37:53.702809Z",
"structure_string": "Cu3 Se2 Cl2 O6\n1.0\n5.319048 0.075549 1.535571\n1.616304 5.068091 1.535571\n-0.021577 -0.016002 7.616257\nCu Se Cl O\n3 2 2 6\ndirect\n0.593942 0.593942 0.156312 Cu\n0.000000 0.000000 0.000000 Cu\n0.406057 0.406058 0.843689 Cu\n0.166018 0.166019 0.265122 Se\n0.833981 0.833982 0.734879 Se\n0.294526 0.294527 0.623945 Cl\n0.705473 0.705473 0.376055 Cl\n0.725948 0.107304 0.852557 O\n0.274051 0.892696 0.147444 O\n0.354871 0.354871 0.131963 O\n0.645128 0.645129 0.868037 O\n0.892696 0.274052 0.147443 O\n0.107303 0.725948 0.852557 O\n",
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"elements": [
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"Cl",
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],
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"density": 4.182651932857679,
"density_atomic": 0.06352587765810433,
"volume": 204.64101369784888,
"volume_molar": 9.479822998134878,
"formula_full": "Cu3 Se2 Cl2 O6",
"formula_reduced": "Cu3Se2(ClO3)2",
"formula_anonymous": "A2B2C3D6",
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"spacegroup": 12
},
{
"id": "jvasp-111737",
"created_at": "2022-09-04T14:38:54.032005Z",
"updated_at": "2022-09-04T14:38:54.032032Z",
"structure_string": "Na3 Eu2 Ge2 Se6\n1.0\n7.254895 0.039341 1.153411\n-3.854690 6.146254 1.153411\n0.090785 0.165155 7.630795\nNa Eu Ge Se\n3 2 2 6\ndirect\n0.666072 0.333928 -0.000000 Na\n0.333928 0.666071 -0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.833382 0.166618 0.500000 Eu\n0.166618 0.833382 0.500000 Eu\n0.559140 0.559139 0.320729 Ge\n0.440860 0.440861 0.679271 Ge\n0.219144 0.219144 0.253420 Se\n0.780856 0.780856 0.746580 Se\n0.582653 0.940722 0.261584 Se\n0.417347 0.059278 0.738416 Se\n0.059277 0.417347 0.738416 Se\n0.940723 0.582653 0.261584 Se\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.03838637291362678,
"volume": 338.661848287967,
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"formula_full": "Na3 Eu2 Ge2 Se6",
"formula_reduced": "Na3Eu2(GeSe3)2",
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},
{
"id": "jvasp-34370",
"created_at": "2022-09-04T14:37:19.949736Z",
"updated_at": "2022-09-04T14:37:19.949764Z",
"structure_string": "K3 Sb2 N2 O6 F7\n1.0\n5.211260 0.000000 -1.974173\n-0.098486 7.141436 -0.259974\n0.057708 0.010679 8.017548\nK Sb N O F\n3 2 2 6 7\ndirect\n0.782853 0.258348 0.565707 K\n0.217146 0.741653 0.434294 K\n0.500000 0.500000 0.000000 K\n0.098043 0.249375 0.196087 Sb\n0.901956 0.750626 0.803914 Sb\n0.410923 0.075311 0.821848 N\n0.589076 0.924690 0.178153 N\n0.608085 0.100444 0.216170 O\n0.381687 0.839200 0.157879 O\n0.618313 0.160801 0.842123 O\n0.223810 0.160801 0.842122 O\n0.776190 0.839200 0.157879 O\n0.391914 0.899557 0.783831 O\n0.088772 0.575474 0.696590 F\n0.392182 0.424526 0.303411 F\n0.607818 0.575474 0.696590 F\n0.781530 0.868085 0.563061 F\n0.911228 0.424526 0.303411 F\n0.218470 0.131916 0.436940 F\n-0.000000 0.500000 0.000000 F\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.06684263240418928,
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{
"id": "jvasp-98020",
"created_at": "2022-09-04T14:35:42.140105Z",
"updated_at": "2022-09-04T14:35:42.140123Z",
"structure_string": "Cu6 H4 C4 O16\n1.0\n4.930183 0.000000 -0.135691\n0.000000 5.872879 0.000000\n0.163218 0.000000 10.505212\nCu H C O\n6 4 4 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.752005 0.001940 0.415292 Cu\n0.247995 0.501940 0.084708 Cu\n0.247995 -0.001940 0.584708 Cu\n0.752005 0.498060 0.915292 Cu\n0.000000 0.500000 0.500000 Cu\n0.198799 0.700621 0.871233 H\n0.801201 0.200621 0.628767 H\n0.801201 0.299380 0.128767 H\n0.198798 0.799380 0.371233 H\n0.666565 0.806048 0.184251 C\n0.333435 0.193952 0.815749 C\n0.666565 0.693952 0.684251 C\n0.333434 0.306048 0.315749 C\n0.560975 0.797077 0.296018 O\n0.439025 0.297077 0.203982 O\n0.454283 0.280617 0.914476 O\n0.545717 0.780617 0.585524 O\n0.545716 0.719383 0.085524 O\n0.454283 0.219383 0.414476 O\n0.899732 0.593884 0.671056 O\n0.899732 0.906117 0.171056 O\n0.076953 0.689125 0.945319 O\n0.923047 0.189125 0.554681 O\n0.923047 0.310875 0.054681 O\n0.076953 0.810875 0.445319 O\n0.439025 0.202923 0.703982 O\n0.560975 0.702923 0.796018 O\n0.100268 0.093883 0.828944 O\n0.100267 0.406117 0.328944 O\n",
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"density": 3.7616518464673985,
"density_atomic": 0.0985863233081451,
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"formula_full": "Cu6 H4 C4 O16",
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{
"id": "jvasp-48671",
"created_at": "2022-09-04T14:35:57.225240Z",
"updated_at": "2022-09-04T14:35:57.225253Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.198678 0.017671 -0.002931\n0.149140 5.197417 0.012974\n0.052951 0.032016 6.316043\nLi Co Si O\n3 2 2 8\ndirect\n0.187530 0.187189 0.248861 Li\n0.685535 0.314402 0.499981 Li\n0.812912 0.812352 0.751164 Li\n0.182351 0.174237 0.758231 Co\n0.825869 0.817548 0.241722 Co\n0.673335 0.326572 0.999995 Si\n0.318946 0.681156 0.500012 Si\n0.799193 0.194407 0.218393 O\n0.805409 0.200651 0.781582 O\n0.364758 0.271022 0.997369 O\n0.287759 0.363172 0.507945 O\n0.729210 0.635032 0.002629 O\n0.637017 0.712082 0.492053 O\n0.186496 0.812044 0.289474 O\n0.188169 0.813657 0.710574 O\n",
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"density_atomic": 0.08790458133178038,
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"volume_molar": 6.850770083609737,
"formula_full": "Li3 Co2 Si2 O8",
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{
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"created_at": "2022-09-04T14:38:49.949206Z",
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"structure_string": "Sm4 Ta6 S4 O16\n1.0\n3.791112 -0.000000 0.000000\n0.000000 9.894455 0.000000\n-0.000000 -0.000000 11.574226\nSm Ta S O\n4 6 4 16\ndirect\n0.500009 0.216542 0.344042 Sm\n0.500009 0.783459 0.655958 Sm\n0.499991 0.716542 0.155958 Sm\n0.499991 0.283458 0.844042 Sm\n-0.000003 0.864776 0.415622 Ta\n-0.000003 0.135225 0.584379 Ta\n0.000003 0.364775 0.084378 Ta\n0.000003 0.635225 0.915622 Ta\n0.000068 0.500000 0.500000 Ta\n0.999931 0.000000 -0.000000 Ta\n0.499953 0.983706 0.851301 S\n0.499953 0.016294 0.148699 S\n0.500046 0.516294 0.351301 S\n0.500046 0.483706 0.648700 S\n0.000011 0.282108 0.228440 O\n0.499996 0.859198 0.452651 O\n0.499996 0.140802 0.547350 O\n-0.000011 0.217892 0.728440 O\n-0.000011 0.782108 0.271560 O\n0.000011 0.717893 0.771561 O\n0.000004 0.441331 0.892462 O\n0.000010 0.302494 0.474100 O\n-0.000004 0.941332 0.607539 O\n-0.000004 0.058669 0.392462 O\n0.999990 0.197506 0.974100 O\n0.999990 0.802494 0.025900 O\n0.000010 0.697507 0.525900 O\n0.500003 0.640803 0.952651 O\n0.000004 0.558669 0.107539 O\n0.500003 0.359198 0.047350 O\n",
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"volume": 434.16064199283403,
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"formula_full": "Sm4 Ta6 S4 O16",
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{
"id": "jvasp-48292",
"created_at": "2022-09-04T14:36:09.314662Z",
"updated_at": "2022-09-04T14:36:09.314687Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.965834 -0.007024 0.002323\n0.070436 5.398901 0.012325\n0.025109 0.074396 6.190866\nLi Fe Si O\n3 2 2 8\ndirect\n0.510738 0.663510 0.252156 Li\n0.507134 0.668138 0.751011 Li\n-0.000693 0.331340 0.749008 Li\n0.008802 0.826352 0.007432 Fe\n0.499697 0.175709 0.490759 Fe\n0.492150 0.167841 0.995359 Si\n0.004899 0.835713 0.505160 Si\n0.614625 0.877312 0.999387 O\n0.163360 0.148466 0.980020 O\n0.578539 0.317007 0.213216 O\n0.122035 0.706049 0.284778 O\n0.117024 0.119919 0.520953 O\n0.669929 0.838875 0.501382 O\n0.103305 0.676951 0.725420 O\n0.602539 0.315887 0.774425 O\n",
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"volume_molar": 6.663523152991078,
"formula_full": "Li3 Fe2 Si2 O8",
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{
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"created_at": "2022-09-04T14:36:11.695811Z",
"updated_at": "2022-09-04T14:36:11.695823Z",
"structure_string": "Na8 Si12 H8 O32\n1.0\n6.387509 0.000000 -3.568703\n0.000000 12.762272 0.000000\n-0.049916 0.000000 9.064179\nNa Si H O\n8 12 8 32\ndirect\n0.143069 0.668779 0.495063 Na\n0.856931 0.168779 0.004937 Na\n0.856931 0.331221 0.504937 Na\n0.143068 0.831221 0.995063 Na\n0.291801 0.076436 0.963583 Na\n0.708198 0.576436 0.536417 Na\n0.708199 0.923564 0.036417 Na\n0.291801 0.423564 0.463583 Na\n0.225043 0.370086 0.066516 Si\n0.774957 0.870086 0.433485 Si\n0.774956 0.629914 0.933485 Si\n0.225043 0.129914 0.566516 Si\n0.361798 0.304830 0.814404 Si\n0.638201 0.804830 0.685596 Si\n0.253658 0.604610 0.183250 Si\n0.361798 0.195170 0.314404 Si\n0.746342 0.104610 0.316751 Si\n0.746342 0.395390 0.816751 Si\n0.253658 0.895390 0.683250 Si\n0.638202 0.695170 0.185596 Si\n0.793706 0.099749 0.672416 H\n0.206294 0.900251 0.327584 H\n0.793706 0.400251 0.172416 H\n0.206293 0.599749 0.827584 H\n0.840670 0.002599 0.793545 H\n0.840671 0.497400 0.293545 H\n0.159329 0.502599 0.706456 H\n0.159329 0.997400 0.206456 H\n0.628342 0.685254 0.000154 O\n0.628341 0.814745 0.500154 O\n0.371658 0.314745 -0.000154 O\n0.390302 0.810209 0.638329 O\n0.609697 0.310209 0.861671 O\n0.609697 0.189791 0.361671 O\n0.288667 0.318807 0.251955 O\n0.711333 0.818807 0.248045 O\n0.711333 0.681192 0.748045 O\n0.288666 0.181192 0.751955 O\n0.118123 0.578465 0.709812 O\n0.881877 0.078465 0.790189 O\n0.371658 0.185255 0.499846 O\n0.390302 0.689791 0.138329 O\n0.018412 0.658402 0.067904 O\n0.675475 0.411094 0.623021 O\n0.981588 0.341597 0.932096 O\n0.018412 0.841597 0.567904 O\n0.209295 0.385241 0.673531 O\n0.790705 0.885241 0.826469 O\n0.790705 0.614759 0.326469 O\n0.209295 0.114759 0.173531 O\n0.259131 0.495769 0.085035 O\n0.740869 0.995769 0.414965 O\n0.740869 0.504231 0.914965 O\n0.259131 0.004231 0.585035 O\n0.324524 0.588905 0.376979 O\n0.675476 0.088905 0.123021 O\n0.881877 0.421535 0.290189 O\n0.324524 0.911094 0.876979 O\n0.981588 0.158403 0.432096 O\n0.118123 0.921535 0.209812 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Na",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 2.3466336430216694,
"density_atomic": 0.08145195724071182,
"volume": 736.6305492535228,
"volume_molar": 7.393488092868044,
"formula_full": "Na8 Si12 H8 O32",
"formula_reduced": "Na2Si3(HO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.525261453333333,
"spacegroup": 14
}
]
}