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"results": [
{
"id": "jvasp-28751",
"created_at": "2022-09-04T14:38:33.756982Z",
"updated_at": "2022-09-04T14:38:33.757008Z",
"structure_string": "Mo3 W1 Se2 S6\n1.0\n3.224747 0.000000 -0.000000\n-1.612373 2.792728 0.000004\n-0.000000 0.000019 34.048951\nMo W Se S\n3 1 2 6\ndirect\n0.333315 0.666629 0.096798 Mo\n0.666693 0.333382 0.279233 Mo\n0.666682 0.333361 0.658173 Mo\n0.333318 0.666636 0.468711 W\n0.666647 0.333291 0.418153 Se\n0.666659 0.333313 0.519269 Se\n0.333354 0.666709 0.324948 S\n0.333349 0.666699 0.703832 S\n0.666649 0.333295 0.051135 S\n0.666655 0.333310 0.142499 S\n0.333355 0.666708 0.233538 S\n0.333338 0.666676 0.612456 S\n",
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"formula_full": "Mo3 W1 Se2 S6",
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{
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"created_at": "2022-09-04T14:36:45.258648Z",
"updated_at": "2022-09-04T14:36:45.258674Z",
"structure_string": "K6 Na2 Fe2 Cl12\n1.0\n8.253265 0.002951 -0.327209\n-0.340557 8.246237 -0.327209\n0.002830 0.002951 8.259749\nK Na Fe Cl\n6 2 2 12\ndirect\n0.371179 0.750000 0.128821 K\n0.128821 0.371179 0.750000 K\n0.750000 0.128821 0.371179 K\n0.628821 0.250000 0.871179 K\n0.871179 0.628821 0.250000 K\n0.250000 0.871179 0.628821 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.210514 0.544712 0.419905 Cl\n0.955289 0.289486 0.080094 Cl\n0.080094 0.955289 0.289486 Cl\n0.289486 0.080094 0.955288 Cl\n0.789486 0.455288 0.580095 Cl\n0.580095 0.789486 0.455288 Cl\n0.455288 0.580095 0.789486 Cl\n0.044712 0.710514 0.919906 Cl\n0.919906 0.044712 0.710514 Cl\n0.710514 0.919906 0.044712 Cl\n0.419906 0.210514 0.544712 Cl\n0.544712 0.419906 0.210514 Cl\n",
"nsites": 22,
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"elements": [
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"formula_full": "K6 Na2 Fe2 Cl12",
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"formula_anonymous": "ABC3D6",
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"spacegroup": 167
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{
"id": "jvasp-28348",
"created_at": "2022-09-04T14:37:46.946653Z",
"updated_at": "2022-09-04T14:37:46.946678Z",
"structure_string": "V1 Te2\n1.0\n3.624573 0.000019 0.000358\n-1.812269 3.138944 -0.000090\n0.000692 0.000035 6.737833\nV Te\n1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.666734 0.333346 0.746042 Te\n0.333265 0.666655 0.253958 Te\n",
"nsites": 3,
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"elements": [
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"Te"
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"density": 6.631462711524866,
"density_atomic": 0.03913445440160341,
"volume": 76.65879199984667,
"volume_molar": 15.38833453048795,
"formula_full": "V1 Te2",
"formula_reduced": "VTe2",
"formula_anonymous": "AB2",
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"spacegroup": 164
},
{
"id": "jvasp-16506",
"created_at": "2022-09-04T14:37:39.221177Z",
"updated_at": "2022-09-04T14:37:39.221202Z",
"structure_string": "Er1 In1\n1.0\n3.710965 0.000000 -0.000000\n-0.000000 3.710965 0.000000\n-0.000000 0.000000 3.710965\nEr In\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.499999 0.499999 0.499999 In\n",
"nsites": 2,
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"elements": [
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"In"
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"chemical_system": "Er-In",
"density": 9.165500777794907,
"density_atomic": 0.039135367888090807,
"volume": 51.104668434932876,
"volume_molar": 15.387975340414734,
"formula_full": "Er1 In1",
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"formula_anonymous": "AB",
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"spacegroup": 221
},
{
"id": "jvasp-96987",
"created_at": "2022-09-04T14:35:45.693751Z",
"updated_at": "2022-09-04T14:35:45.693782Z",
"structure_string": "K4 Cd4 Cl12\n1.0\n4.022288 -0.000000 0.000000\n-0.000000 8.735516 0.000000\n0.000000 0.000000 14.543784\nK Cd Cl\n4 4 12\ndirect\n0.750000 0.576439 0.176692 K\n0.250000 0.423562 0.823307 K\n0.750000 0.076439 0.323307 K\n0.250000 0.923562 0.676692 K\n0.250000 0.172238 0.056820 Cd\n0.250000 0.672238 0.443180 Cd\n0.750000 0.327762 0.556820 Cd\n0.750000 0.827763 0.943180 Cd\n0.750000 0.202593 0.714100 Cl\n0.250000 0.797408 0.285900 Cl\n0.750000 0.476533 0.395295 Cl\n0.750000 0.338352 0.989677 Cl\n0.250000 0.661648 0.010323 Cl\n0.750000 0.838352 0.510323 Cl\n0.250000 0.161648 0.489677 Cl\n0.250000 0.023467 0.895295 Cl\n0.750000 0.976533 0.104705 Cl\n0.250000 0.523468 0.604705 Cl\n0.250000 0.297408 0.214100 Cl\n0.750000 0.702593 0.785899 Cl\n",
"nsites": 20,
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"elements": [
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"density": 3.351721330365504,
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"volume_molar": 15.387215970175287,
"formula_full": "K4 Cd4 Cl12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
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{
"id": "jvasp-98812",
"created_at": "2022-09-04T14:35:53.023437Z",
"updated_at": "2022-09-04T14:35:53.023457Z",
"structure_string": "Fe4 Se8 N4 Cl24\n1.0\n9.508113 0.124086 0.000000\n-3.790954 9.377265 0.000000\n0.000000 0.000000 11.402775\nFe Se N Cl\n4 8 4 24\ndirect\n0.328000 0.011930 0.806252 Fe\n0.328000 0.511929 0.693748 Fe\n0.672000 0.488071 0.306252 Fe\n0.672000 0.988070 0.193748 Fe\n0.719571 0.368562 0.677656 Se\n0.280429 0.631438 0.322344 Se\n0.779606 0.445211 0.959371 Se\n0.719571 0.868561 0.822344 Se\n0.779606 0.945210 0.540630 Se\n0.220394 0.054790 0.459370 Se\n0.280429 0.131438 0.177656 Se\n0.220394 0.554789 0.040630 Se\n0.719439 0.858162 0.671357 N\n0.719439 0.358163 0.828644 N\n0.280561 0.641837 0.171357 N\n0.280561 0.141838 0.328644 N\n0.879271 0.081675 0.874773 Cl\n0.367387 0.350119 0.583514 Cl\n0.508543 0.572283 0.830242 Cl\n0.667440 0.302380 0.407596 Cl\n0.508542 0.072284 0.669759 Cl\n0.491458 0.427716 0.169758 Cl\n0.111118 0.424661 0.786194 Cl\n0.491458 0.927716 0.330242 Cl\n0.931965 0.166343 0.582254 Cl\n0.120729 0.918325 0.125228 Cl\n0.931965 0.666343 0.917746 Cl\n0.632613 0.149881 0.083514 Cl\n0.120729 0.418325 0.374773 Cl\n0.068035 0.333657 0.082254 Cl\n0.888882 0.575339 0.213806 Cl\n0.367387 0.850119 0.916486 Cl\n0.888882 0.075340 0.286194 Cl\n0.068035 0.833657 0.417746 Cl\n0.879271 0.581675 0.625228 Cl\n0.632613 0.649881 0.416486 Cl\n0.332560 0.697620 0.592404 Cl\n0.332560 0.197621 0.907597 Cl\n0.667440 0.802379 0.092404 Cl\n0.111118 0.924660 0.713807 Cl\n",
"nsites": 40,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-Se",
"density": 2.8627173794190846,
"density_atomic": 0.0391375485531619,
"volume": 1022.0364197227785,
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"formula_full": "Fe4 Se8 N4 Cl24",
"formula_reduced": "FeSe2NCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
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{
"id": "jvasp-80494",
"created_at": "2022-09-04T14:37:19.732985Z",
"updated_at": "2022-09-04T14:37:19.732996Z",
"structure_string": "Y1 Mg3\n1.0\n3.313688 0.000000 0.000000\n-1.656843 2.869737 0.000000\n0.000000 -0.000000 10.747440\nY Mg\n1 3\ndirect\n0.666668 0.333333 0.500000 Y\n0.666668 0.333333 0.000000 Mg\n0.333334 0.666668 0.238371 Mg\n0.333334 0.666668 0.761629 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
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"density": 2.629207327932926,
"density_atomic": 0.03913823619516833,
"volume": 102.20184629816826,
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"formula_full": "Y1 Mg3",
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{
"id": "jvasp-23890",
"created_at": "2022-09-04T14:37:41.330987Z",
"updated_at": "2022-09-04T14:37:41.331012Z",
"structure_string": "U2 Cl8\n1.0\n6.649291 -0.018722 -1.994981\n-3.685208 5.534678 -1.994981\n0.010061 0.018722 6.942111\nU Cl\n2 8\ndirect\n0.875000 0.125000 0.750000 U\n0.125000 0.875000 0.250000 U\n0.200677 0.262468 0.561792 Cl\n0.638885 0.200677 0.438208 Cl\n0.361114 0.799323 0.561792 Cl\n0.799323 0.737533 0.438209 Cl\n0.799323 0.361115 0.061792 Cl\n0.737532 0.799323 0.938209 Cl\n0.200677 0.638885 0.938208 Cl\n0.262468 0.200677 0.061792 Cl\n",
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"elements": [
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"volume": 255.49987132517938,
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"formula_full": "U2 Cl8",
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{
"id": "jvasp-106088",
"created_at": "2022-09-04T14:36:00.888894Z",
"updated_at": "2022-09-04T14:36:00.888926Z",
"structure_string": "Dy2 In3 Sn3\n1.0\n4.688087 0.000000 0.000000\n-0.000000 4.782150 0.000000\n0.000000 0.000000 9.117197\nDy In Sn\n2 3 3\ndirect\n0.000000 0.000000 0.247383 Dy\n0.000000 0.000000 0.752617 Dy\n0.500000 0.500000 0.253179 In\n0.500000 0.500000 0.746821 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 Sn\n0.500000 -0.000000 0.500000 Sn\n0.500000 -0.000000 0.000000 Sn\n",
"nsites": 8,
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"volume": 204.39967261699854,
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"spacegroup": 47
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{
"id": "jvasp-79479",
"created_at": "2022-09-04T14:37:11.544391Z",
"updated_at": "2022-09-04T14:37:11.544413Z",
"structure_string": "Ce3 Mg1\n1.0\n3.127122 0.000000 0.000000\n-1.563561 2.708167 0.000000\n0.000000 -0.000000 12.067744\nCe Mg\n3 1\ndirect\n0.666667 0.333333 0.000000 Ce\n0.000000 0.000000 0.745432 Ce\n0.000000 0.000000 0.254568 Ce\n0.666667 0.333333 0.500000 Mg\n",
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{
"id": "jvasp-90601",
"created_at": "2022-09-04T14:36:21.650874Z",
"updated_at": "2022-09-04T14:36:21.650905Z",
"structure_string": "Ce2 Mg6\n1.0\n6.746108 0.000000 0.000000\n-3.373055 5.842302 -0.000000\n0.000000 -0.000000 5.186031\nCe Mg\n2 6\ndirect\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.328364 0.164182 0.250000 Mg\n0.835818 0.164182 0.250000 Mg\n0.835818 0.671635 0.250000 Mg\n0.671636 0.835818 0.750000 Mg\n0.164182 0.328364 0.750000 Mg\n0.164183 0.835818 0.750000 Mg\n",
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{
"id": "jvasp-22670",
"created_at": "2022-09-04T14:35:42.550329Z",
"updated_at": "2022-09-04T14:35:42.550356Z",
"structure_string": "Rb2 Mn1 Cl6\n1.0\n5.955374 0.000000 3.438337\n1.985124 5.614781 3.438337\n0.000000 0.000000 6.876674\nRb Mn Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.750001 Rb\n0.000000 0.000000 0.000000 Mn\n0.234045 0.765955 0.765955 Cl\n0.765954 0.234045 0.234046 Cl\n0.765954 0.234045 0.765955 Cl\n0.765954 0.765955 0.234046 Cl\n0.234045 0.234045 0.765955 Cl\n0.234045 0.765955 0.234046 Cl\n",
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"formula_full": "Rb2 Mn1 Cl6",
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"spacegroup": 225
}
]
}