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{
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{
"id": "jvasp-22366",
"created_at": "2022-09-04T14:37:51.521689Z",
"updated_at": "2022-09-04T14:37:51.521712Z",
"structure_string": "Rb2 Mg1 F4\n1.0\n3.910276 0.000000 -1.103127\n-0.311203 3.897872 -1.103127\n-0.001728 -0.001872 7.475852\nRb Mg F\n2 1 4\ndirect\n0.649772 0.649771 0.299542 Rb\n0.350229 0.350229 0.700457 Rb\n0.000000 0.000000 0.000000 Mg\n0.500001 -0.000000 -0.000000 F\n0.000000 0.500000 -0.000000 F\n0.853932 0.853931 0.707862 F\n0.146069 0.146069 0.292137 F\n",
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{
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"structure_string": "Lu1 In1 Ag2\n1.0\n0.000000 3.443231 3.443231\n3.443231 -0.000000 3.443231\n3.443231 3.443231 0.000000\nLu In Ag\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Lu\n0.250000 0.250000 0.250000 In\n0.499999 0.499999 0.499999 Ag\n0.000000 0.000000 0.000000 Ag\n",
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{
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"updated_at": "2022-09-04T14:37:53.320124Z",
"structure_string": "Li1 Ca2 Ga1\n1.0\n0.000000 3.708005 3.708005\n3.708005 -0.000000 3.708005\n3.708005 3.708005 0.000000\nLi Ca Ga\n1 2 1\ndirect\n0.750001 0.750001 0.750001 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250001 0.250001 0.250001 Ga\n",
"nsites": 4,
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"elements": [
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"formula_full": "Li1 Ca2 Ga1",
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"spacegroup": 225
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{
"id": "jvasp-40288",
"created_at": "2022-09-04T14:37:47.046421Z",
"updated_at": "2022-09-04T14:37:47.046432Z",
"structure_string": "Sr1 Cd1 Hg2\n1.0\n-0.000000 3.761821 3.761821\n3.761821 -0.000000 3.761821\n3.761821 3.761821 -0.000000\nSr Cd Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Sr\n0.249999 0.249999 0.249999 Cd\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
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"density": 9.376734953491317,
"density_atomic": 0.03756951737652898,
"volume": 106.46929423956198,
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"formula_full": "Sr1 Cd1 Hg2",
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"spacegroup": 225
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{
"id": "jvasp-41342",
"created_at": "2022-09-04T14:37:40.000198Z",
"updated_at": "2022-09-04T14:37:40.000218Z",
"structure_string": "Na1 Tl2 Bi1\n1.0\n0.000016 3.934076 3.934079\n3.934080 0.000016 3.934079\n3.934086 3.934082 0.000011\nNa Tl Bi\n1 2 1\ndirect\n0.750004 0.749999 0.749999 Na\n0.999998 0.000001 0.000001 Tl\n0.500000 0.500000 0.500002 Tl\n0.249998 0.250001 0.250001 Bi\n",
"nsites": 4,
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"elements": [
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],
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"volume": 121.7747632532286,
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},
{
"id": "jvasp-58844",
"created_at": "2022-09-04T14:37:53.294334Z",
"updated_at": "2022-09-04T14:37:53.294355Z",
"structure_string": "Hg8 As4 Cl8\n1.0\n8.191866 -0.002150 0.920134\n3.903114 7.202247 0.920134\n-0.008533 -0.005080 8.970806\nHg As Cl\n8 4 8\ndirect\n0.219371 0.219371 0.518477 Hg\n0.723869 0.723869 0.956779 Hg\n0.276132 0.276132 0.043220 Hg\n0.229216 0.734781 0.756283 Hg\n0.265219 0.770784 0.243717 Hg\n0.770784 0.265219 0.243717 Hg\n0.734781 0.229216 0.756283 Hg\n0.780629 0.780629 0.481523 Hg\n0.556295 0.556296 0.091900 As\n0.443705 0.443705 0.908100 As\n0.957332 0.957333 0.389381 As\n0.042668 0.042668 0.610618 As\n0.607788 0.607789 0.521317 Cl\n0.392212 0.392212 0.478682 Cl\n0.109495 0.109494 0.984499 Cl\n0.890505 0.890506 0.015500 Cl\n0.994364 0.543333 0.739015 Cl\n0.456667 0.005636 0.260984 Cl\n0.005636 0.456667 0.260984 Cl\n0.543333 0.994364 0.739016 Cl\n",
"nsites": 20,
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"density": 6.862707939133815,
"density_atomic": 0.03777661701456751,
"volume": 529.4280319565818,
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"formula_full": "Hg8 As4 Cl8",
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{
"id": "jvasp-40891",
"created_at": "2022-09-04T14:37:33.314018Z",
"updated_at": "2022-09-04T14:37:33.314041Z",
"structure_string": "Er2 Cd1 In1\n1.0\n-0.000000 3.694960 3.694960\n3.694960 0.000000 3.694960\n3.694960 3.694960 -0.000000\nEr Cd In\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
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"In"
],
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"density": 9.245505040970432,
"density_atomic": 0.03964612736570346,
"volume": 100.89257805947187,
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"spacegroup": 225
},
{
"id": "jvasp-5257",
"created_at": "2022-09-04T14:37:39.983340Z",
"updated_at": "2022-09-04T14:37:39.983368Z",
"structure_string": "Ga2 Se2 Br14\n1.0\n0.000000 6.553683 -0.139394\n6.507554 0.000000 0.000000\n0.000000 -3.187617 -14.112550\nGa Se Br\n2 2 14\ndirect\n0.333988 -0.004972 0.499093 Ga\n0.333988 0.004972 0.999093 Ga\n0.052081 0.581140 0.337534 Se\n0.052081 0.418859 0.837534 Se\n0.778305 0.628602 0.870560 Br\n0.778306 0.371398 0.370560 Br\n0.366667 0.353435 0.512125 Br\n0.366667 0.646565 0.012125 Br\n0.559614 0.840182 0.628444 Br\n0.559614 0.159817 0.128444 Br\n0.423529 0.125100 0.857239 Br\n0.850275 0.812126 0.226863 Br\n-0.007188 0.877531 0.498920 Br\n-0.007188 0.122469 -0.001080 Br\n0.195474 0.371928 0.232350 Br\n0.195474 0.628071 0.732350 Br\n0.423530 0.874899 0.357239 Br\n0.850275 0.187874 0.726863 Br\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Br-Ga-Se",
"density": 3.8880242058304626,
"density_atomic": 0.029763388066711884,
"volume": 604.7698588498952,
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"formula_full": "Ga2 Se2 Br14",
"formula_reduced": "GaSeBr7",
"formula_anonymous": "ABC7",
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"spacegroup": 7
},
{
"id": "jvasp-34769",
"created_at": "2022-09-04T14:37:53.241723Z",
"updated_at": "2022-09-04T14:37:53.241745Z",
"structure_string": "Ba4 Cl8\n1.0\n4.733923 -0.000000 0.000000\n-0.000000 7.875217 0.000000\n0.000000 0.000000 9.497074\nBa Cl\n4 8\ndirect\n0.250000 0.748613 0.619052 Ba\n0.750000 0.251388 0.380947 Ba\n0.250000 0.248612 0.880947 Ba\n0.750000 0.751388 0.119052 Ba\n0.250000 0.530433 0.328487 Cl\n0.750000 0.469567 0.671513 Cl\n0.250000 0.030433 0.171513 Cl\n0.750000 0.969567 0.828486 Cl\n0.750000 0.856353 0.430796 Cl\n0.250000 0.143648 0.569203 Cl\n0.750000 0.356353 0.069203 Cl\n0.250000 0.643648 0.930796 Cl\n",
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"elements": [
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"density": 3.906475489124365,
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"volume": 354.05729017675117,
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"formula_full": "Ba4 Cl8",
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"spacegroup": 62
},
{
"id": "jvasp-26761",
"created_at": "2022-09-04T14:37:39.070198Z",
"updated_at": "2022-09-04T14:37:39.070225Z",
"structure_string": "Rb4 Er12 F40\n1.0\n4.070986 -7.051155 -0.000000\n4.070986 7.051155 0.000000\n0.000000 0.000000 13.289937\nRb Er F\n4 12 40\ndirect\n0.666668 0.333333 0.258797 Rb\n0.000000 0.000000 0.497509 Rb\n0.333333 0.666668 0.758797 Rb\n0.000000 0.000000 0.997509 Rb\n0.825726 0.651449 0.752494 Er\n0.651449 0.825726 0.252493 Er\n0.505981 0.494020 0.513081 Er\n0.988040 0.494020 0.513081 Er\n0.348552 0.174275 0.752494 Er\n0.174275 0.348552 0.252493 Er\n0.011961 0.505981 0.013081 Er\n0.174275 0.825725 0.252493 Er\n0.494020 0.505981 0.013081 Er\n0.494020 0.988040 0.013081 Er\n0.505981 0.011961 0.513081 Er\n0.825725 0.174275 0.752494 Er\n0.661670 0.665095 0.382644 F\n0.889610 0.779219 0.220561 F\n0.520455 0.479546 0.687618 F\n0.220782 0.110391 0.220561 F\n0.183783 0.367566 0.076829 F\n0.334906 0.338331 0.382644 F\n0.444726 0.222363 0.050197 F\n0.479546 0.520455 0.187618 F\n0.666668 0.333333 0.802591 F\n0.334906 0.996576 0.382644 F\n0.816218 0.632435 0.576829 F\n0.666668 0.333333 0.468941 F\n0.338331 0.003425 0.882644 F\n0.996576 0.661670 0.882644 F\n0.367566 0.183783 0.576829 F\n0.183783 0.816218 0.076829 F\n0.889610 0.110391 0.220561 F\n0.040909 0.520455 0.187618 F\n0.110391 0.889610 0.720561 F\n0.520455 0.040909 0.687618 F\n0.665095 0.003425 0.882644 F\n0.777638 0.222363 0.050197 F\n0.110391 0.220782 0.720561 F\n0.338331 0.334906 0.882644 F\n0.665095 0.661670 0.882644 F\n0.959092 0.479546 0.687618 F\n0.222363 0.777638 0.550197 F\n0.333333 0.666668 0.302591 F\n0.003425 0.665095 0.382644 F\n0.333333 0.666668 0.968941 F\n0.661670 0.996576 0.382644 F\n0.003425 0.338331 0.382644 F\n0.632435 0.816218 0.076829 F\n0.777638 0.555275 0.050197 F\n0.996576 0.334906 0.882644 F\n0.816218 0.183783 0.576829 F\n0.222363 0.444726 0.550197 F\n0.779219 0.889610 0.720561 F\n0.555275 0.777638 0.550197 F\n0.479546 0.959092 0.187618 F\n",
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{
"id": "jvasp-23870",
"created_at": "2022-09-04T14:37:39.801457Z",
"updated_at": "2022-09-04T14:37:39.801473Z",
"structure_string": "Sr2 Br2 F2\n1.0\n4.224630 0.000000 0.000000\n0.000000 4.224630 0.000000\n0.000000 0.000000 7.332647\nSr Br F\n2 2 2\ndirect\n0.500000 0.000000 0.812449 Sr\n0.000000 0.500000 0.187551 Sr\n0.000000 0.500000 0.646907 Br\n0.500000 0.000000 0.353094 Br\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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{
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"structure_string": "K2 H2 F4\n1.0\n4.743336 0.020288 -2.174613\n-2.795991 4.319279 -0.868821\n0.013133 -0.020288 5.218046\nK H F\n2 2 4\ndirect\n-0.000000 0.750000 0.750001 K\n-0.000000 0.250000 0.250000 K\n0.500001 0.500000 0.000001 H\n0.500000 0.000000 0.500001 H\n0.211335 0.355667 0.855668 F\n0.500000 0.855667 0.644334 F\n0.788666 0.644333 0.144334 F\n0.500000 0.144333 0.355668 F\n",
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}
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}