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{
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"results": [
{
"id": "jvasp-42386",
"created_at": "2022-09-04T14:37:29.295990Z",
"updated_at": "2022-09-04T14:37:29.296019Z",
"structure_string": "Li3 Fe2 Cu2 O8\n1.0\n-5.501738 0.002885 0.093767\n-0.003201 -5.503642 -0.012725\n2.627020 2.739529 4.632583\nLi Fe Cu O\n3 2 2 8\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.499999 0.499999 Li\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000001 0.000000 Cu\n0.282198 0.270179 0.540346 O\n0.262459 0.747231 0.494462 O\n0.702602 0.182863 0.907305 O\n0.702610 0.724450 0.907315 O\n0.297390 0.275550 0.092684 O\n0.297398 0.817137 0.092694 O\n0.737541 0.252769 0.505537 O\n0.717802 0.729821 0.459653 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"density_atomic": 0.10605520507442648,
"volume": 141.43577384507844,
"volume_molar": 5.678307590630593,
"formula_full": "Li3 Fe2 Cu2 O8",
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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,
"nelements": 5,
"elements": [
"K",
"Sb",
"N",
"O",
"F"
],
"chemical_system": "F-K-N-O-Sb",
"density": 3.4287044926071637,
"density_atomic": 0.06684263240418928,
"volume": 299.2102387449739,
"volume_molar": 9.009430872777191,
"formula_full": "K3 Sb2 N2 O6 F7",
"formula_reduced": "K3Sb2N2O6F7",
"formula_anonymous": "A2B2C3D6E7",
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"spacegroup": 12
},
{
"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",
"nsites": 13,
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"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Se",
"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",
"energy_above_hull": 1.474209786025641,
"spacegroup": 12
},
{
"id": "jvasp-35112",
"created_at": "2022-09-04T14:37:42.293827Z",
"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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"Ca",
"Si",
"N"
],
"chemical_system": "Ba-Ca-N-Si",
"density": 4.60519726211273,
"density_atomic": 0.057014616305496715,
"volume": 456.0234144291412,
"volume_molar": 10.562450736723475,
"formula_full": "Ba6 Ca4 Si4 N12",
"formula_reduced": "Ba3Ca2(SiN3)2",
"formula_anonymous": "A2B2C3D6",
"energy_above_hull": 3.2730911884615383,
"spacegroup": 15
},
{
"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,
"nelements": 4,
"elements": [
"Cu",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Cu-O-Te",
"density": 5.000275788184294,
"density_atomic": 0.055792058802851055,
"volume": 233.00807102203012,
"volume_molar": 10.793903091621097,
"formula_full": "Cu3 Te2 Br2 O6",
"formula_reduced": "Cu3Te2(BrO3)2",
"formula_anonymous": "A2B2C3D6",
"energy_above_hull": 1.3430112379487178,
"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,
"nelements": 4,
"elements": [
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"Eu",
"Ge",
"Se"
],
"chemical_system": "Eu-Ge-Na-Se",
"density": 4.863703011169314,
"density_atomic": 0.03838637291362678,
"volume": 338.661848287967,
"volume_molar": 15.688225541783869,
"formula_full": "Na3 Eu2 Ge2 Se6",
"formula_reduced": "Na3Eu2(GeSe3)2",
"formula_anonymous": "A2B2C3D6",
"energy_above_hull": 0.9361160846153844,
"spacegroup": 12
},
{
"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,
"nelements": 4,
"elements": [
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"Si",
"Se"
],
"chemical_system": "Na-Se-Si-Sm",
"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-57383",
"created_at": "2022-09-04T14:36:35.792669Z",
"updated_at": "2022-09-04T14:36:35.792687Z",
"structure_string": "Ba6 Fe4 Br4 O10\n1.0\n8.302818 0.000000 -2.935489\n-4.151409 7.190452 -2.935489\n-0.000000 -0.000000 8.806469\nBa Fe Br O\n6 4 4 10\ndirect\n0.651249 0.401249 0.250000 Ba\n0.250000 0.651249 0.401249 Ba\n0.848751 0.098751 0.750000 Ba\n0.401249 0.250000 0.651249 Ba\n0.098751 0.750000 0.848751 Ba\n0.750000 0.848751 0.098751 Ba\n-0.000000 0.312545 0.500000 Fe\n0.187455 0.187455 0.187455 Fe\n0.500000 1.000000 0.312545 Fe\n0.312545 0.500000 1.000000 Fe\n0.500000 0.000000 0.881401 Br\n0.881401 0.500000 -0.000000 Br\n0.618599 0.618599 0.618599 Br\n1.000000 0.881400 0.500000 Br\n0.979048 0.979048 0.979048 O\n0.111874 0.361874 0.750000 O\n1.000000 0.520952 0.500000 O\n0.750000 0.111874 0.361874 O\n0.520952 0.500000 -0.000000 O\n0.138126 0.250000 0.388126 O\n0.250000 0.388126 0.138126 O\n0.388126 0.138126 0.250000 O\n0.361874 0.750000 0.111874 O\n0.500000 0.000000 0.520952 O\n",
"nsites": 24,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Ba-Br-Fe-O",
"density": 4.8227079417811325,
"density_atomic": 0.04564862719427332,
"volume": 525.755131646343,
"volume_molar": 13.192380866944202,
"formula_full": "Ba6 Fe4 Br4 O10",
"formula_reduced": "Ba3Fe2Br2O5",
"formula_anonymous": "A2B2C3D5",
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"spacegroup": 199
},
{
"id": "jvasp-57546",
"created_at": "2022-09-04T14:36:49.043477Z",
"updated_at": "2022-09-04T14:36:49.043499Z",
"structure_string": "Ba3 In2 Cl2 O5\n1.0\n4.224191 0.000000 -0.707626\n-0.118540 4.222528 -0.707626\n0.001614 0.001660 12.971659\nBa In Cl O\n3 2 2 5\ndirect\n0.661914 0.661914 0.323826 Ba\n0.500000 0.500000 -0.000000 Ba\n0.338085 0.338086 0.676173 Ba\n0.917350 0.917351 0.834702 In\n0.082649 0.082649 0.165297 In\n0.205993 0.205993 0.411986 Cl\n0.794006 0.794007 0.588014 Cl\n0.094015 0.594016 0.188032 O\n0.405984 0.905985 0.811968 O\n0.905984 0.405985 0.811968 O\n0.000000 0.000000 0.000000 O\n0.594015 0.094015 0.188032 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ba-Cl-In-O",
"density": 5.687600620958583,
"density_atomic": 0.051862208960650975,
"volume": 231.38235413583462,
"volume_molar": 11.611809216551368,
"formula_full": "Ba3 In2 Cl2 O5",
"formula_reduced": "Ba3In2Cl2O5",
"formula_anonymous": "A2B2C3D5",
"energy_above_hull": 0.8714477904166668,
"spacegroup": 139
},
{
"id": "jvasp-116806",
"created_at": "2022-09-04T14:38:44.932045Z",
"updated_at": "2022-09-04T14:38:44.932069Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.217774 0.007783 -2.914144\n-4.117529 7.118985 -2.896014\n0.008255 -0.007803 8.718871\nBa Fe Cl O\n6 4 4 10\ndirect\n0.402349 0.250001 0.652349 Ba\n0.652348 0.402332 0.250005 Ba\n0.749988 0.847642 0.097646 Ba\n0.097665 0.750013 0.847670 Ba\n0.249998 0.652357 0.402357 Ba\n0.847660 0.097659 0.750005 Ba\n0.314007 0.499994 0.000003 Fe\n0.500005 0.000003 0.314005 Fe\n0.185992 0.185997 0.185998 Fe\n0.000006 0.314009 0.500002 Fe\n0.000006 0.885551 0.499992 Cl\n0.885553 0.500011 0.000005 Cl\n0.499994 -0.000015 0.885534 Cl\n0.614440 0.614452 0.614451 Cl\n0.524121 0.499980 0.000005 O\n0.500012 0.000020 0.524137 O\n-0.000003 0.524136 0.500019 O\n0.975871 0.975867 0.975871 O\n0.138299 0.250019 0.388295 O\n0.249969 0.388276 0.138275 O\n0.361729 0.750000 0.111710 O\n0.388266 0.138269 0.249976 O\n0.750000 0.111726 0.361699 O\n0.111722 0.361707 0.749996 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Ba-Cl-Fe-O",
"density": 4.390666680350061,
"density_atomic": 0.0470362856352854,
"volume": 510.2443714644811,
"volume_molar": 12.80318094565347,
"formula_full": "Ba6 Fe4 Cl4 O10",
"formula_reduced": "Ba3Fe2Cl2O5",
"formula_anonymous": "A2B2C3D5",
"energy_above_hull": 1.6782028787499998,
"spacegroup": 199
},
{
"id": "jvasp-113035",
"created_at": "2022-09-04T14:38:43.650839Z",
"updated_at": "2022-09-04T14:38:43.650867Z",
"structure_string": "Ca6 Fe4 Br4 O10\n1.0\n5.303862 0.000025 1.112485\n-0.000019 5.417853 -0.000021\n0.082675 0.000050 12.800695\nCa Fe Br O\n6 4 4 10\ndirect\n0.499974 -0.000013 0.000002 Ca\n0.000027 0.500022 0.000002 Ca\n0.138804 0.499997 0.722243 Ca\n0.638810 0.000002 0.722243 Ca\n0.361194 0.000003 0.277758 Ca\n0.861188 0.499998 0.277758 Ca\n0.425175 0.500004 0.149742 Fe\n0.074823 -0.000004 0.850259 Fe\n0.925189 -0.000003 0.149743 Fe\n0.574811 0.500003 0.850259 Fe\n0.695222 0.499995 0.609466 Br\n0.195204 0.000004 0.609467 Br\n0.804780 0.000005 0.390532 Br\n0.304798 0.499995 0.390532 Br\n0.499908 0.500062 -0.000000 O\n0.000089 0.999935 0.000002 O\n0.668541 0.250000 0.163006 O\n0.168516 0.749998 0.163057 O\n0.831456 0.250001 0.836994 O\n0.331483 0.750000 0.836943 O\n0.168527 0.250000 0.163036 O\n0.668530 0.750000 0.163027 O\n0.331472 0.249999 0.836964 O\n0.831467 0.749998 0.836974 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Ca-Fe-O",
"density": 4.264885958878164,
"density_atomic": 0.06533516551728885,
"volume": 367.3366373220432,
"volume_molar": 9.217303901076724,
"formula_full": "Ca6 Fe4 Br4 O10",
"formula_reduced": "Ca3Fe2Br2O5",
"formula_anonymous": "A2B2C3D5",
"energy_above_hull": 1.5862148308333337,
"spacegroup": 139
},
{
"id": "jvasp-12627",
"created_at": "2022-09-04T14:37:15.258979Z",
"updated_at": "2022-09-04T14:37:15.259016Z",
"structure_string": "Sr3 Fe2 Cl2 O5\n1.0\n3.864390 -0.000090 -0.631805\n-0.103391 3.863005 -0.631803\n0.023376 0.024014 12.276467\nSr Fe Cl O\n3 2 2 5\ndirect\n0.655793 0.655790 0.311600 Sr\n0.344209 0.344207 0.688401 Sr\n0.499998 0.499999 0.000000 Sr\n0.920663 0.920661 0.841318 Fe\n0.079338 0.079337 0.158683 Fe\n0.205079 0.205077 0.410172 Cl\n0.794924 0.794921 0.589829 Cl\n0.912275 0.412272 0.824536 O\n0.412274 0.912272 0.824536 O\n0.087728 0.587726 0.175465 O\n0.000000 0.000000 0.000000 O\n0.587728 0.087727 0.175465 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-Sr",
"density": 4.758015452635203,
"density_atomic": 0.06543711152988295,
"volume": 183.38217747462767,
"volume_molar": 9.20294404689591,
"formula_full": "Sr3 Fe2 Cl2 O5",
"formula_reduced": "Sr3Fe2Cl2O5",
"formula_anonymous": "A2B2C3D5",
"energy_above_hull": 1.575309630416667,
"spacegroup": 139
}
]
}