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{
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{
"id": "jvasp-66469",
"created_at": "2022-09-04T14:36:05.036365Z",
"updated_at": "2022-09-04T14:36:05.036393Z",
"structure_string": "Ba4 Hg1 W1\n1.0\n0.000000 4.803284 4.803284\n4.803284 -0.000000 4.803284\n4.803284 4.803284 -0.000000\nBa Hg W\n4 1 1\ndirect\n0.123104 0.625631 0.625631 Ba\n0.625631 0.625631 0.625631 Ba\n0.625631 0.123104 0.625631 Ba\n0.625631 0.625631 0.123104 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 W\n",
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{
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"structure_string": "Ba1 Hg1 W2\n1.0\n4.220661 0.000000 -0.000000\n-0.000000 4.220661 0.000000\n-0.000000 -0.000000 5.236815\nBa Hg W\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.000000 W\n",
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{
"id": "jvasp-65705",
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"structure_string": "Ba1 Y1 Hg2\n1.0\n4.227155 0.000000 0.000000\n0.000000 4.227155 0.000000\n-0.000000 0.000000 7.455483\nBa Y Hg\n1 1 2\ndirect\n0.500001 0.500001 0.795453 Ba\n0.000000 0.000000 0.407125 Y\n0.000000 0.000000 0.009122 Hg\n0.500001 0.500001 0.288300 Hg\n",
"nsites": 4,
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"elements": [
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"density": 7.820425389612304,
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"volume": 133.2208283318837,
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"formula_anonymous": "ABC2",
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"spacegroup": 99
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{
"id": "jvasp-101389",
"created_at": "2022-09-04T14:36:43.834025Z",
"updated_at": "2022-09-04T14:36:43.834043Z",
"structure_string": "Ba2 Zn1 Hg1\n1.0\n5.051442 0.000000 2.916451\n1.683814 4.762546 2.916451\n-0.000000 0.000000 5.832903\nBa Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750001 0.749999 Ba\n0.000000 0.000000 0.000000 Zn\n0.499999 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Zn",
"Hg"
],
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"density": 6.3977668029146635,
"density_atomic": 0.02850497620479074,
"volume": 140.3263756918251,
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"formula_full": "Ba2 Zn1 Hg1",
"formula_reduced": "Ba2ZnHg",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-65555",
"created_at": "2022-09-04T14:36:13.679834Z",
"updated_at": "2022-09-04T14:36:13.679846Z",
"structure_string": "Ba2 Zr1 Hg1\n1.0\n-0.000000 4.172765 4.172765\n4.172765 -0.000000 4.172765\n4.172765 4.172765 -0.000000\nBa Zr Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.750001 Ba\n0.500001 0.500001 0.500001 Zr\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zr",
"Hg"
],
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"density": 6.473254803333672,
"density_atomic": 0.02752695764950051,
"volume": 145.31209917680758,
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"formula_full": "Ba2 Zr1 Hg1",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-69109",
"created_at": "2022-09-04T14:36:08.963683Z",
"updated_at": "2022-09-04T14:36:08.963699Z",
"structure_string": "Ba1 Zr4 Hg1\n1.0\n0.000000 4.283791 4.283791\n4.283791 -0.000000 4.283791\n4.283791 4.283791 0.000000\nBa Zr Hg\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.124492 0.625170 0.625170 Zr\n0.625170 0.625170 0.625170 Zr\n0.625170 0.124492 0.625170 Zr\n0.625170 0.625170 0.124492 Zr\n0.000000 0.000000 0.000000 Hg\n",
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"density": 7.42290779065885,
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"volume": 157.22254350013415,
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"formula_full": "Ba1 Zr4 Hg1",
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{
"id": "jvasp-64858",
"created_at": "2022-09-04T14:35:42.028051Z",
"updated_at": "2022-09-04T14:35:42.028066Z",
"structure_string": "Ba4 Zr1 Hg1\n1.0\n0.000000 5.030876 5.030876\n5.030876 0.000000 5.030876\n5.030876 5.030876 0.000000\nBa Zr Hg\n4 1 1\ndirect\n0.125324 0.624893 0.624893 Ba\n0.624893 0.624893 0.624893 Ba\n0.624893 0.125324 0.624893 Ba\n0.624893 0.624893 0.125324 Ba\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Hg\n",
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"elements": [
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{
"id": "jvasp-35828",
"created_at": "2022-09-04T14:37:15.380963Z",
"updated_at": "2022-09-04T14:37:15.380972Z",
"structure_string": "Ba2 H3 I1\n1.0\n2.256397 -3.908194 0.000000\n2.256397 3.908194 -0.000000\n-0.000000 -0.000000 8.065025\nBa H I\n2 3 1\ndirect\n0.333334 0.666667 0.314089 Ba\n0.666667 0.333334 0.685911 Ba\n0.333334 0.666667 0.645645 H\n0.666667 0.333334 0.354355 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 I\n",
"nsites": 6,
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"elements": [
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"density": 4.72311613913202,
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"volume": 142.24183323236122,
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"formula_full": "Ba2 H3 I1",
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"formula_anonymous": "AB2C3",
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"spacegroup": 164
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{
"id": "jvasp-3711",
"created_at": "2022-09-04T14:35:54.544128Z",
"updated_at": "2022-09-04T14:35:54.544151Z",
"structure_string": "Ba2 H2 I2\n1.0\n4.726482 0.000000 0.000000\n0.000000 4.726482 0.000000\n0.000000 0.000000 7.779853\nBa H I\n2 2 2\ndirect\n0.500000 0.000000 0.825172 Ba\n0.000000 0.500000 0.174828 Ba\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.656721 I\n0.500000 0.000000 0.343279 I\n",
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"formula_full": "Ba2 H2 I2",
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"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-12591",
"created_at": "2022-09-04T14:38:33.512446Z",
"updated_at": "2022-09-04T14:38:33.512461Z",
"structure_string": "Ba2 H8 I4 O4\n1.0\n6.371197 0.049195 2.167323\n1.861611 6.093355 2.167323\n-0.011236 -0.008384 8.623284\nBa H I O\n2 8 4 4\ndirect\n0.595868 0.404132 0.250000 Ba\n0.404132 0.595867 0.749999 Ba\n0.879623 0.285551 0.546092 H\n0.714448 0.120377 0.953907 H\n0.285552 0.879622 0.046092 H\n0.271697 0.868214 0.376399 H\n0.868215 0.271696 0.876398 H\n0.728303 0.131785 0.623600 H\n0.131785 0.728303 0.123601 H\n0.120377 0.714448 0.453907 H\n0.807374 0.769632 0.849973 I\n0.230367 0.192626 0.650026 I\n0.769633 0.807373 0.349973 I\n0.192626 0.230367 0.150026 I\n0.270762 0.717532 0.442849 O\n0.717532 0.270762 0.942849 O\n0.729238 0.282467 0.557150 O\n0.282468 0.729237 0.057150 O\n",
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"O"
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"density": 4.244767908371569,
"density_atomic": 0.053857994158999896,
"volume": 334.21222385037754,
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"formula_full": "Ba2 H8 I4 O4",
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{
"id": "jvasp-85667",
"created_at": "2022-09-04T14:38:07.815167Z",
"updated_at": "2022-09-04T14:38:07.815193Z",
"structure_string": "Ba4 H4 I4 O4\n1.0\n8.009580 0.000000 0.000000\n0.000000 4.508944 0.000000\n0.000000 0.000000 11.115846\nBa H I O\n4 4 4 4\ndirect\n0.688894 0.250000 0.417053 Ba\n0.188894 0.250000 0.082947 Ba\n0.311106 0.749999 0.582947 Ba\n0.811106 0.749999 0.917053 Ba\n0.780477 0.250000 0.100056 H\n0.280477 0.250000 0.399944 H\n0.219523 0.749999 0.899944 H\n0.719523 0.749999 0.600057 H\n0.531783 0.749999 0.179810 I\n0.031783 0.749999 0.320190 I\n0.468217 0.250000 0.820190 I\n0.968217 0.250000 0.679810 I\n0.865274 0.250000 0.036757 O\n0.365274 0.250000 0.463243 O\n0.134726 0.749999 0.963243 O\n0.634726 0.749999 0.536757 O\n",
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{
"id": "jvasp-51722",
"created_at": "2022-09-04T14:38:10.709592Z",
"updated_at": "2022-09-04T14:38:10.709614Z",
"structure_string": "Ba3 H12 Ir2\n1.0\n2.744541 -4.753686 -0.000000\n2.744541 4.753686 0.000000\n-0.000000 -0.000000 8.878962\nBa H Ir\n3 12 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.640454 Ba\n0.333333 0.666667 0.359546 Ba\n0.474731 0.525269 0.874084 H\n0.050538 0.525269 0.874084 H\n0.474731 0.949461 0.874084 H\n0.525269 0.474731 0.125916 H\n0.949461 0.474731 0.125916 H\n0.525269 0.050538 0.125916 H\n0.815494 0.630988 0.347738 H\n0.815495 0.184505 0.347738 H\n0.369012 0.184505 0.347738 H\n0.184505 0.369012 0.652262 H\n0.184505 0.815495 0.652262 H\n0.630988 0.815494 0.652262 H\n0.666667 0.333333 0.239592 Ir\n0.333333 0.666667 0.760407 Ir\n",
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}