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{
"id": "jvasp-69134",
"created_at": "2022-09-04T14:36:09.502182Z",
"updated_at": "2022-09-04T14:36:09.502207Z",
"structure_string": "Ba1 Hf2 Br1\n1.0\n-2.135279 2.135279 7.319276\n2.135279 -2.135279 7.319276\n2.135279 2.135279 -7.319276\nBa Hf Br\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Hf\n0.750000 0.250000 0.500000 Br\n",
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{
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"structure_string": "Te2 Mo3 Se4\n1.0\n3.404385 0.000000 0.000000\n-1.702192 2.948287 0.000000\n-0.000000 0.000000 29.922471\nTe Mo Se\n2 3 4\ndirect\n0.333357 0.666712 0.409659 Te\n0.333357 0.666712 0.284306 Te\n0.333312 0.666623 0.116506 Mo\n0.333312 0.666623 0.577459 Mo\n0.666688 0.333375 0.346982 Mo\n0.666646 0.333287 0.061501 Se\n0.666648 0.333292 0.522346 Se\n0.666648 0.333292 0.171619 Se\n0.666646 0.333287 0.632463 Se\n",
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{
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"structure_string": "Ba1 Be1 Ga1\n1.0\n-0.000000 3.685326 3.685326\n3.685326 -0.000000 3.685326\n3.685326 3.685326 -0.000000\nBa Be Ga\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Be\n0.500001 0.500001 0.500001 Ga\n",
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{
"id": "jvasp-10126",
"created_at": "2022-09-04T14:38:12.782973Z",
"updated_at": "2022-09-04T14:38:12.782989Z",
"structure_string": "Rb4 Se6\n1.0\n6.709561 -0.047393 0.000000\n-2.143636 6.358088 -0.000000\n0.000000 -0.000000 7.840402\nRb Se\n4 6\ndirect\n0.419487 0.580513 0.827649 Rb\n0.580513 0.419488 0.327650 Rb\n0.902710 0.097291 0.548025 Rb\n0.097290 0.902710 0.048026 Rb\n0.405892 0.081975 0.676027 Se\n0.594108 0.918026 0.176027 Se\n0.918025 0.594109 0.676027 Se\n0.081974 0.405892 0.176027 Se\n0.788222 0.211779 -0.004730 Se\n0.211778 0.788222 0.495270 Se\n",
"nsites": 10,
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"elements": [
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"volume": 333.67485422836006,
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"formula_full": "Rb4 Se6",
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"spacegroup": 36
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{
"id": "jvasp-28913",
"created_at": "2022-09-04T14:37:30.470022Z",
"updated_at": "2022-09-04T14:37:30.470038Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.451515 0.000000 -0.000000\n-1.725757 2.989119 -0.000009\n-0.000005 -0.000112 38.810383\nTe Mo W Se\n4 2 2 4\ndirect\n0.333355 0.666713 0.329766 Te\n0.333359 0.666721 0.705386 Te\n0.333351 0.666705 0.233884 Te\n0.333353 0.666712 0.609391 Te\n0.333304 0.666613 0.469607 Mo\n0.666683 0.333373 0.281762 Mo\n0.333312 0.666626 0.093927 W\n0.666691 0.333385 0.657527 W\n0.666640 0.333283 0.051870 Se\n0.666640 0.333284 0.427579 Se\n0.666645 0.333292 0.136262 Se\n0.666646 0.333297 0.511789 Se\n",
"nsites": 12,
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"elements": [
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"volume": 400.40629702704376,
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"formula_full": "Te4 Mo2 W2 Se4",
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"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-10019",
"created_at": "2022-09-04T14:38:32.971429Z",
"updated_at": "2022-09-04T14:38:32.971456Z",
"structure_string": "Sr2 Ga4 Te8\n1.0\n6.763201 0.001376 0.000000\n-3.357263 5.871088 0.000000\n0.000000 0.000000 11.762222\nSr Ga Te\n2 4 8\ndirect\n0.500000 0.500001 0.250000 Sr\n0.500000 0.500001 0.750000 Sr\n0.242273 0.760564 0.500000 Ga\n0.757728 0.239437 0.500000 Ga\n0.239437 0.757728 0.000000 Ga\n0.760564 0.242273 0.000000 Ga\n0.661873 0.810530 0.000000 Te\n0.338127 0.189471 0.000000 Te\n0.810530 0.661874 0.500000 Te\n0.189471 0.338127 0.500000 Te\n0.500000 0.000000 0.676030 Te\n0.000000 0.500000 0.823970 Te\n0.500000 0.000000 0.323970 Te\n0.000000 0.500000 0.176030 Te\n",
"nsites": 14,
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"elements": [
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"volume": 467.1009816330444,
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"formula_full": "Sr2 Ga4 Te8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 66
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{
"id": "jvasp-1065",
"created_at": "2022-09-04T14:37:03.569533Z",
"updated_at": "2022-09-04T14:37:03.569564Z",
"structure_string": "Tl8 Te6 Pb2\n1.0\n7.803337 0.000000 -4.377362\n-2.455526 7.406920 -4.377362\n0.026719 0.037007 9.191650\nTl Te Pb\n8 6 2\ndirect\n0.013127 0.513127 0.318774 Tl\n0.694354 0.194353 0.681227 Tl\n0.305647 0.805647 0.318774 Tl\n0.513127 0.305647 0.318774 Tl\n0.805647 0.013127 0.318774 Tl\n0.486873 0.694353 0.681227 Tl\n0.194353 0.986873 0.681227 Tl\n0.986873 0.486873 0.681227 Tl\n0.836284 0.663716 0.000000 Te\n0.663716 0.163716 0.000000 Te\n0.250000 0.250000 0.500000 Te\n0.750000 0.750000 0.500000 Te\n0.336283 0.836284 0.000000 Te\n0.163716 0.336284 0.000000 Te\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 16,
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"elements": [
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],
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"density": 8.757183298774153,
"density_atomic": 0.029974136598448324,
"volume": 533.7935238751222,
"volume_molar": 20.09112335970254,
"formula_full": "Tl8 Te6 Pb2",
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"formula_anonymous": "AB3C4",
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"spacegroup": 140
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{
"id": "jvasp-29097",
"created_at": "2022-09-04T14:38:34.839917Z",
"updated_at": "2022-09-04T14:38:34.839943Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.451571 0.000000 0.000000\n-1.725785 2.989154 -0.000026\n0.000000 -0.000339 38.803108\nTe Mo W Se\n4 2 2 4\ndirect\n0.666642 0.333284 0.046363 Te\n0.666642 0.333283 0.421526 Te\n0.666644 0.333288 0.141790 Te\n0.666645 0.333291 0.517708 Te\n0.333307 0.666615 0.093921 Mo\n0.666679 0.333361 0.281878 Mo\n0.333311 0.666624 0.469715 W\n0.666698 0.333398 0.657564 W\n0.333348 0.666698 0.323829 Se\n0.333360 0.666724 0.699512 Se\n0.333348 0.666701 0.239695 Se\n0.333361 0.666725 0.615247 Se\n",
"nsites": 12,
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"elements": [
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],
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"volume": 400.3424237915441,
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"formula_full": "Te4 Mo2 W2 Se4",
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{
"id": "jvasp-3912",
"created_at": "2022-09-04T14:36:19.530858Z",
"updated_at": "2022-09-04T14:36:19.530886Z",
"structure_string": "Ac2 Br6\n1.0\n4.040231 -6.997885 0.000000\n4.040231 6.997885 0.000000\n0.000000 0.000000 4.719824\nAc Br\n2 6\ndirect\n0.666667 0.333333 0.250000 Ac\n0.333333 0.666667 0.749999 Ac\n0.295941 0.381633 0.250000 Br\n0.381633 0.085692 0.749999 Br\n0.704059 0.618366 0.749999 Br\n0.618366 0.914308 0.250000 Br\n0.085692 0.704059 0.250000 Br\n0.914308 0.295941 0.749999 Br\n",
"nsites": 8,
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"volume": 266.88784672263364,
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"formula_full": "Ac2 Br6",
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"spacegroup": 176
},
{
"id": "jvasp-121282",
"created_at": "2022-09-04T14:38:55.519914Z",
"updated_at": "2022-09-04T14:38:55.519931Z",
"structure_string": "As1 Br2\n1.0\n3.940117 0.000000 0.000000\n0.000000 3.443482 0.000000\n0.000000 0.000000 7.376445\nAs Br\n1 2\ndirect\n0.393863 0.000000 0.000000 As\n0.003069 0.000000 0.743738 Br\n0.003069 0.000000 0.256262 Br\n",
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{
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"created_at": "2022-09-04T14:38:39.810701Z",
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"structure_string": "Ca1 Sn1 S1\n1.0\n6.527574 -0.176129 0.000000\n0.109689 4.090649 0.000000\n0.000000 0.000000 3.745169\nCa Sn S\n1 1 1\ndirect\n0.430915 0.093631 0.000000 Ca\n-0.191290 -0.406333 0.000000 Sn\n0.184454 0.593576 0.000000 S\n",
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{
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"created_at": "2022-09-04T14:38:10.328855Z",
"updated_at": "2022-09-04T14:38:10.328876Z",
"structure_string": "K2 Li1 Bi1 Br6\n1.0\n6.741386 -0.000000 3.892141\n2.247129 6.355839 3.892141\n-0.000000 -0.000000 7.784282\nK Li Bi Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.741791 0.258209 0.258209 Br\n0.258209 0.258209 0.741791 Br\n0.258209 0.741791 0.741790 Br\n0.258209 0.741791 0.258209 Br\n0.741791 0.258209 0.741790 Br\n0.741791 0.741791 0.258209 Br\n",
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}