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{
"id": "jvasp-40092",
"created_at": "2022-09-04T14:37:57.117460Z",
"updated_at": "2022-09-04T14:37:57.117475Z",
"structure_string": "Ca1 Nd1 Zn2\n1.0\n0.000184 3.655267 3.655267\n3.655267 0.000184 3.655267\n3.655267 3.655267 0.000184\nCa Nd Zn\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Nd\n0.999969 0.999969 0.999969 Zn\n0.500030 0.500030 0.500030 Zn\n",
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{
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"created_at": "2022-09-04T14:37:39.070198Z",
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"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",
"nsites": 56,
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"density": 6.766205803198143,
"density_atomic": 0.07339648110338905,
"volume": 762.979357567787,
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"formula_full": "Rb4 Er12 F40",
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{
"id": "jvasp-36913",
"created_at": "2022-09-04T14:37:56.802046Z",
"updated_at": "2022-09-04T14:37:56.802071Z",
"structure_string": "Rb2 Ca2 Cl6\n1.0\n6.491024 -0.053030 3.627302\n2.103767 6.140876 3.627302\n-0.074868 -0.053030 7.435395\nRb Ca Cl\n2 2 6\ndirect\n0.255764 0.255764 0.255764 Rb\n0.755764 0.755765 0.755763 Rb\n0.005706 0.005706 0.005706 Ca\n0.505706 0.505707 0.505706 Ca\n0.255639 0.821522 0.689867 Cl\n0.821521 0.689868 0.255639 Cl\n0.689867 0.255640 0.821521 Cl\n0.189867 0.321522 0.755639 Cl\n0.755639 0.189868 0.321522 Cl\n0.321522 0.755640 0.189867 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.569519630290062,
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"volume_molar": 18.05044002669712,
"formula_full": "Rb2 Ca2 Cl6",
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},
{
"id": "jvasp-38430",
"created_at": "2022-09-04T14:37:56.775434Z",
"updated_at": "2022-09-04T14:37:56.775453Z",
"structure_string": "Pr1 Nd1 Zn2\n1.0\n0.000000 3.688014 3.688014\n3.688014 0.000000 3.688014\n3.688014 3.688014 -0.000000\nPr Nd Zn\n1 1 2\ndirect\n0.749998 0.749998 0.749998 Pr\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n",
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"elements": [
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"formula_full": "Pr1 Nd1 Zn2",
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},
{
"id": "jvasp-37573",
"created_at": "2022-09-04T14:37:54.866520Z",
"updated_at": "2022-09-04T14:37:54.866533Z",
"structure_string": "Tl6 Bi2 Cl12\n1.0\n8.969517 0.000000 0.000000\n-0.000000 8.969517 0.000000\n0.000000 0.000000 7.441974\nTl Bi Cl\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.266411 0.082168 0.000000 Tl\n0.733589 0.917833 0.000000 Tl\n0.082168 0.733589 0.500000 Tl\n0.917833 0.266411 0.500000 Tl\n0.000000 0.500000 0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.797579 0.934711 0.500000 Cl\n0.202421 0.065289 0.500000 Cl\n0.205768 0.434036 0.257576 Cl\n0.794232 0.565964 0.257576 Cl\n0.565964 0.205768 0.757576 Cl\n0.434036 0.794232 0.242423 Cl\n0.794232 0.565964 0.742423 Cl\n0.205768 0.434036 0.742423 Cl\n0.065289 0.797579 0.000000 Cl\n0.565964 0.205768 0.242423 Cl\n0.434036 0.794232 0.757576 Cl\n0.934711 0.202421 0.000000 Cl\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Bi-Cl-Tl",
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"formula_full": "Tl6 Bi2 Cl12",
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{
"id": "jvasp-41313",
"created_at": "2022-09-04T14:37:39.962721Z",
"updated_at": "2022-09-04T14:37:39.962740Z",
"structure_string": "Na1 Dy1 Tl2\n1.0\n0.000000 3.748152 3.748152\n3.748152 0.000000 3.748152\n3.748152 3.748152 -0.000000\nNa Dy Tl\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Na\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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"volume": 105.31290182721779,
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"formula_full": "Na1 Dy1 Tl2",
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},
{
"id": "jvasp-106993",
"created_at": "2022-09-04T14:37:56.704761Z",
"updated_at": "2022-09-04T14:37:56.704778Z",
"structure_string": "Yb2 Zn1 Ag1\n1.0\n4.387372 -0.000000 2.533050\n1.462457 4.136454 2.533050\n-0.000000 -0.000000 5.066101\nYb Zn Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.749999 0.750000 Yb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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],
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{
"id": "jvasp-26176",
"created_at": "2022-09-04T14:37:54.898975Z",
"updated_at": "2022-09-04T14:37:54.898999Z",
"structure_string": "K4 Pa2 F14\n1.0\n6.055991 -0.000000 2.901304\n2.112464 6.543031 3.361674\n0.013842 -0.016652 7.742199\nK Pa F\n4 2 14\ndirect\n0.667645 0.393921 0.257322 K\n0.318888 0.106079 0.242677 K\n0.332354 0.606079 0.742677 K\n0.681110 0.893921 0.757322 K\n0.978074 0.750000 0.249999 Pa\n0.021924 0.250000 0.750000 Pa\n0.888318 0.207176 0.562732 F\n0.658226 0.292824 0.937267 F\n0.111681 0.792824 0.437267 F\n0.341772 0.707176 0.062732 F\n0.059782 0.083480 0.069315 F\n0.212577 0.416520 0.430685 F\n0.295067 -0.002012 0.643252 F\n0.787422 0.583480 0.569315 F\n0.647821 0.750000 0.250000 F\n0.936308 0.502012 0.856747 F\n0.704932 0.002012 0.356747 F\n0.063691 0.497988 0.143252 F\n0.940217 0.916520 0.930684 F\n0.352177 0.250000 0.750000 F\n",
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"volume": 306.75522984554675,
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},
{
"id": "jvasp-110076",
"created_at": "2022-09-04T14:37:54.951557Z",
"updated_at": "2022-09-04T14:37:54.951582Z",
"structure_string": "Rb2 Na1 Pd1 F6\n1.0\n5.217612 0.003039 -3.189938\n-1.638870 4.953543 -3.189938\n-0.002194 -0.003039 6.115486\nRb Na Pd F\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.749999 0.500000 Rb\n0.500000 0.500000 -0.000001 Na\n0.000000 0.000000 0.000000 Pd\n0.234763 0.234763 0.469527 F\n0.765237 0.765236 0.530473 F\n0.234763 0.765236 -0.000001 F\n0.765236 0.234763 -0.000000 F\n0.247864 0.247864 -0.000000 F\n0.752135 0.752135 -0.000001 F\n",
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},
{
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"created_at": "2022-09-04T14:37:56.624755Z",
"updated_at": "2022-09-04T14:37:56.624773Z",
"structure_string": "Sb2 Cl2 F16\n1.0\n5.084033 0.220909 -0.315084\n0.065553 5.599531 -0.009087\n-0.252552 0.249718 10.296942\nSb Cl F\n2 2 16\ndirect\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.574860 0.394005 0.748997 Cl\n0.425139 0.605996 0.251002 Cl\n0.885356 0.728460 0.589060 F\n0.114643 0.271540 0.410939 F\n0.820755 0.836460 0.862209 F\n0.179244 0.163540 0.137791 F\n0.879368 0.211772 0.635942 F\n0.120631 0.788228 0.364058 F\n0.280973 0.045116 0.893127 F\n0.397634 0.455134 0.613986 F\n0.602366 0.544866 0.386013 F\n0.373801 0.527168 0.840439 F\n0.626198 0.472833 0.159561 F\n0.668280 0.041339 0.399549 F\n0.331720 0.958661 0.600451 F\n0.719026 0.954884 0.106873 F\n0.170620 0.691655 0.067414 F\n0.829379 0.308345 0.932586 F\n",
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{
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"structure_string": "Rb2 Li1 Dy1 Br6\n1.0\n6.676258 -0.000000 -3.820785\n-2.186613 6.308023 -3.820785\n-0.029230 -0.041068 7.692206\nRb Li Dy Br\n2 1 1 6\ndirect\n0.750000 0.250000 0.500001 Rb\n0.250000 0.750000 0.500001 Rb\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Dy\n0.254107 0.745893 0.000001 Br\n0.254107 0.254107 0.508213 Br\n0.745894 0.745893 0.000001 Br\n0.254107 0.254106 0.000000 Br\n0.745893 0.745893 0.491788 Br\n0.745894 0.254106 0.000001 Br\n",
"nsites": 10,
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],
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"formula_full": "Rb2 Li1 Dy1 Br6",
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{
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"structure_string": "Pr1 O1\n1.0\n3.119389 -0.000000 1.800981\n1.039797 2.940989 1.800981\n-0.000000 -0.000000 3.601961\nPr O\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500001 0.500000 0.499999 O\n",
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}
]
}