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{
"id": "jvasp-116590",
"created_at": "2022-09-04T14:38:42.293935Z",
"updated_at": "2022-09-04T14:38:42.293961Z",
"structure_string": "Sr2 Li2 Cr2 F12\n1.0\n5.182048 -0.000000 0.000000\n-2.591024 4.487785 0.000000\n-0.000000 -0.000000 10.421408\nSr Li Cr F\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.333334 0.666667 0.750000 Li\n0.666667 0.333334 0.250000 Li\n0.666667 0.333334 0.750000 Cr\n0.333334 0.666667 0.250000 Cr\n0.015061 0.639870 0.145092 F\n0.624810 0.639870 0.354908 F\n0.984941 0.360132 0.854908 F\n0.375192 0.360132 0.645092 F\n0.360132 0.375192 0.145092 F\n0.984941 0.624809 0.645092 F\n0.639870 0.624809 0.854908 F\n0.375192 0.015060 0.854908 F\n0.360133 0.984941 0.354908 F\n0.639869 0.015060 0.645092 F\n0.015061 0.375192 0.354908 F\n0.624810 0.984941 0.145092 F\n",
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{
"id": "jvasp-86016",
"created_at": "2022-09-04T14:35:43.244365Z",
"updated_at": "2022-09-04T14:35:43.244390Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.350077 0.000000 -0.000000\n0.000000 6.730416 -0.000000\n0.000000 0.000000 6.730416\nFe W Cl O\n2 2 2 8\ndirect\n0.281944 0.250000 0.250000 Fe\n0.718056 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 W\n0.000000 0.750000 0.250000 W\n0.305135 0.750000 0.750000 Cl\n0.694865 0.250000 0.250000 Cl\n0.198499 0.250000 0.534623 O\n0.198499 0.965378 0.250000 O\n0.801501 0.034622 0.750000 O\n0.801501 0.465378 0.750000 O\n0.801501 0.750000 0.465378 O\n0.198499 0.534623 0.250000 O\n0.198499 0.250000 0.965378 O\n0.801501 0.750000 0.034622 O\n",
"nsites": 14,
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],
"chemical_system": "Cl-Fe-O-W",
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"formula_full": "Fe2 W2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 129
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{
"id": "jvasp-29896",
"created_at": "2022-09-04T14:37:34.194060Z",
"updated_at": "2022-09-04T14:37:34.194070Z",
"structure_string": "Zn3 In2 S6\n1.0\n3.899242 0.000000 -0.000000\n-1.949621 3.376842 -0.000000\n-0.000000 0.000000 18.404718\nZn In S\n3 2 6\ndirect\n0.000000 0.000000 0.799926 Zn\n0.333333 0.666667 0.631985 Zn\n0.000000 0.000000 0.222514 Zn\n0.666667 0.333333 0.426125 In\n0.333333 0.666667 0.037948 In\n0.333333 0.666667 0.837722 S\n0.000000 0.000000 0.665987 S\n0.333333 0.666667 0.176239 S\n0.000000 0.000000 0.345894 S\n0.000000 0.000000 0.981598 S\n0.333333 0.666667 0.498461 S\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "In-S-Zn",
"density": 4.236383148037437,
"density_atomic": 0.04539129644910544,
"volume": 242.33720692101505,
"volume_molar": 13.267170649669083,
"formula_full": "Zn3 In2 S6",
"formula_reduced": "Zn3(InS3)2",
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{
"id": "jvasp-86614",
"created_at": "2022-09-04T14:35:52.771932Z",
"updated_at": "2022-09-04T14:35:52.771958Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.349507 -0.000000 0.000000\n-0.000000 6.730412 -0.000000\n-0.000000 0.000000 6.730412\nFe W Cl O\n2 2 2 8\ndirect\n0.281971 0.250000 0.250000 Fe\n0.718030 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 W\n0.000000 0.750000 0.250000 W\n0.305078 0.750000 0.750000 Cl\n0.694922 0.250000 0.250000 Cl\n0.198506 0.250000 0.534618 O\n0.198506 0.965381 0.250000 O\n0.801494 0.034618 0.750000 O\n0.801494 0.465381 0.750000 O\n0.801494 0.750000 0.465381 O\n0.198506 0.534618 0.250000 O\n0.198506 0.250000 0.965381 O\n0.801494 0.750000 0.034618 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.05777380550799037,
"volume": 242.32435230640536,
"volume_molar": 10.42365256546431,
"formula_full": "Fe2 W2 Cl2 O8",
"formula_reduced": "FeWClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 129
},
{
"id": "jvasp-23522",
"created_at": "2022-09-04T14:37:34.193802Z",
"updated_at": "2022-09-04T14:37:34.193829Z",
"structure_string": "Nd4 Ge4 Rh4\n1.0\n4.470547 0.000000 0.000000\n0.000000 7.206660 0.000000\n0.000000 0.000000 7.520803\nNd Ge Rh\n4 4 4\ndirect\n0.250000 0.489753 0.691255 Nd\n0.750000 0.510247 0.308744 Nd\n0.250000 0.989753 0.808744 Nd\n0.750000 0.010247 0.191256 Nd\n0.250000 0.300758 0.098791 Ge\n0.750000 0.699242 0.901208 Ge\n0.250000 0.800758 0.401208 Ge\n0.750000 0.199242 0.598791 Ge\n0.750000 0.839486 0.576308 Rh\n0.250000 0.160514 0.423692 Rh\n0.750000 0.339486 0.923692 Rh\n0.250000 0.660514 0.076308 Rh\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.76620578641624,
"density_atomic": 0.04952475490302339,
"volume": 242.30306689044156,
"volume_molar": 12.159859794949456,
"formula_full": "Nd4 Ge4 Rh4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-102977",
"created_at": "2022-09-04T14:36:38.349774Z",
"updated_at": "2022-09-04T14:36:38.349805Z",
"structure_string": "Rb3 Mg1\n1.0\n6.059902 -0.000000 3.498686\n2.019967 5.713331 3.498686\n-0.000000 0.000000 6.997372\nRb Mg\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.750000 0.750000 0.750001 Rb\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": 1.9240420398692406,
"density_atomic": 0.01651087319973933,
"volume": 242.26459446512806,
"volume_molar": 36.47378722583295,
"formula_full": "Rb3 Mg1",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-110348",
"created_at": "2022-09-04T14:38:39.235143Z",
"updated_at": "2022-09-04T14:38:39.235172Z",
"structure_string": "K2 Li1 Mo1 Cl6\n1.0\n6.059880 -0.000000 3.498673\n2.019960 5.713309 3.498673\n0.000000 0.000000 6.997346\nK Li Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.753055 0.246945 0.246945 Cl\n0.246945 0.246945 0.753055 Cl\n0.246945 0.753055 0.753054 Cl\n0.246945 0.753055 0.246945 Cl\n0.753055 0.246945 0.753054 Cl\n0.753055 0.753055 0.246945 Cl\n",
"nsites": 10,
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"elements": [
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"Mo",
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],
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"density": 2.6991987882131556,
"density_atomic": 0.04127764517292326,
"volume": 242.26188190017348,
"volume_molar": 14.589351535853408,
"formula_full": "K2 Li1 Mo1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-64042",
"created_at": "2022-09-04T14:36:13.120190Z",
"updated_at": "2022-09-04T14:36:13.120215Z",
"structure_string": "Ba4 Zn1 Si1\n1.0\n-0.000000 4.947853 4.947853\n4.947853 -0.000000 4.947853\n4.947853 4.947853 -0.000000\nBa Zn Si\n4 1 1\ndirect\n0.128284 0.623905 0.623905 Ba\n0.623905 0.623905 0.623905 Ba\n0.623905 0.128284 0.623905 Ba\n0.623905 0.623905 0.128284 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Si\n",
"nsites": 6,
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],
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"formula_full": "Ba4 Zn1 Si1",
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},
{
"id": "jvasp-122039",
"created_at": "2022-09-04T14:38:55.016504Z",
"updated_at": "2022-09-04T14:38:55.016531Z",
"structure_string": "Sm2 Mn2 Fe15\n1.0\n6.233756 0.027801 0.800117\n0.707495 6.193540 0.800117\n0.031019 0.027801 6.284817\nSm Mn Fe\n2 2 15\ndirect\n0.654465 0.654464 0.654465 Sm\n0.345537 0.345536 0.345536 Sm\n0.909197 0.909195 0.909196 Mn\n0.090805 0.090805 0.090805 Mn\n0.663927 0.663926 0.152894 Fe\n0.336075 0.847106 0.336075 Fe\n0.847108 0.336074 0.336075 Fe\n0.336075 0.336074 0.847107 Fe\n0.291958 0.708043 0.000000 Fe\n0.708043 -0.000000 0.291958 Fe\n0.291958 -0.000000 0.708043 Fe\n0.152894 0.663926 0.663926 Fe\n0.000001 0.708043 0.291958 Fe\n0.708043 0.291957 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.000000 0.291957 0.708043 Fe\n0.663927 0.152893 0.663926 Fe\n",
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],
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"volume": 242.25103789079444,
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"formula_full": "Sm2 Mn2 Fe15",
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{
"id": "jvasp-63891",
"created_at": "2022-09-04T14:36:08.248878Z",
"updated_at": "2022-09-04T14:36:08.248890Z",
"structure_string": "Ba4 Zr1 Ge1\n1.0\n0.000000 4.947796 4.947796\n4.947796 0.000000 4.947796\n4.947796 4.947796 0.000000\nBa Zr Ge\n4 1 1\ndirect\n0.127144 0.624286 0.624286 Ba\n0.624286 0.624286 0.624286 Ba\n0.624286 0.127144 0.624286 Ba\n0.624286 0.624286 0.127144 Ba\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ge\n",
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{
"id": "jvasp-112107",
"created_at": "2022-09-04T14:38:44.564694Z",
"updated_at": "2022-09-04T14:38:44.564722Z",
"structure_string": "Ti1 H14 C8 O4\n1.0\n4.890404 -0.010637 0.419030\n0.836991 6.284288 -0.026966\n-0.111589 -0.209306 7.873858\nTi H C O\n1 14 8 4\ndirect\n0.256981 0.725943 0.208938 Ti\n0.967458 0.278209 0.821344 H\n0.283155 0.321262 0.296717 H\n0.453682 0.259476 0.890495 H\n0.378729 0.490932 0.777602 H\n-0.084038 0.010716 0.031692 H\n0.626634 0.303522 0.511754 H\n0.879132 0.514829 0.716535 H\n0.241792 0.927817 0.912577 H\n0.599521 0.895650 0.709235 H\n0.915290 -0.007150 0.642215 H\n0.221092 0.114839 0.092587 H\n0.921705 0.420856 0.315253 H\n0.144067 0.501681 0.471115 H\n0.326887 0.199387 0.586602 H\n0.807023 0.415961 0.819040 C\n0.529925 0.348117 0.783389 C\n0.538220 0.216503 0.616521 C\n0.699539 -0.009363 0.614484 C\n0.816264 0.541926 0.984929 C\n0.128485 0.458715 0.335988 C\n0.139316 0.975151 0.039307 C\n0.693379 0.888464 0.438904 C\n0.907779 0.866694 0.339141 O\n0.047550 0.580810 0.023784 O\n0.590334 0.604944 0.079130 O\n0.460026 0.838651 0.396167 O\n",
"nsites": 27,
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{
"id": "jvasp-42744",
"created_at": "2022-09-04T14:36:04.547952Z",
"updated_at": "2022-09-04T14:36:04.547971Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.197320 0.006479 0.015906\n2.585275 4.508717 -0.015906\n-0.183562 0.316396 10.342163\nLi Mn B O\n4 4 4 12\ndirect\n0.321393 0.652082 0.333174 Li\n0.347919 0.678609 0.833174 Li\n0.652499 0.337241 0.583298 Li\n0.662760 0.347502 0.083298 Li\n0.331098 0.000633 0.115810 Mn\n0.676209 0.007046 0.865644 Mn\n0.992955 0.323792 0.365644 Mn\n-0.000632 0.668903 0.615810 Mn\n0.657159 0.998316 0.374203 B\n0.997370 0.665504 0.124004 B\n0.001685 0.342842 0.874203 B\n0.334496 0.002631 0.624004 B\n0.751252 0.933017 0.084008 O\n0.066984 0.248749 0.584008 O\n0.255564 0.068629 0.902274 O\n0.031030 0.583908 0.834970 O\n0.581278 0.034231 0.652769 O\n0.272992 0.641396 0.138826 O\n0.358605 0.727009 0.638826 O\n0.628687 0.275131 0.389116 O\n0.724870 0.371315 0.889116 O\n0.416094 0.968971 0.334970 O\n0.965770 0.418723 0.152769 O\n0.931372 0.744437 0.402274 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 242.22955844264914,
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"formula_full": "Li4 Mn4 B4 O12",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.712826720785441,
"spacegroup": 9
}
]
}