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{
"id": "jvasp-50126",
"created_at": "2022-09-04T14:37:05.747879Z",
"updated_at": "2022-09-04T14:37:05.747900Z",
"structure_string": "Sm4 Te2 O12\n1.0\n5.068798 -0.000000 0.000000\n-0.000000 5.069011 0.000000\n0.000000 0.000000 10.328983\nSm Te O\n4 2 12\ndirect\n0.000009 0.000007 0.334512 Sm\n0.000009 0.000007 0.665488 Sm\n0.500040 0.500040 0.165488 Sm\n0.500040 0.500040 0.834512 Sm\n0.000050 0.000052 0.000000 Te\n0.499998 0.499995 0.500000 Te\n0.773131 0.773209 0.500000 O\n0.726884 0.273231 0.000000 O\n0.681117 0.318945 0.642470 O\n0.681117 0.318945 0.357529 O\n0.318875 0.681044 0.642470 O\n0.226866 0.226783 0.500000 O\n0.273229 0.726885 0.000000 O\n0.818951 0.818962 0.142465 O\n0.181131 0.181123 0.857524 O\n0.181131 0.181123 0.142476 O\n0.318875 0.681044 0.357530 O\n0.818951 0.818962 0.857535 O\n",
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{
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"updated_at": "2022-09-04T14:37:13.003218Z",
"structure_string": "Sr1 Ca2 I6\n1.0\n3.931942 -6.810323 0.000000\n3.931942 6.810323 -0.000000\n0.000000 0.000000 7.137323\nSr Ca I\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.500000 Ca\n0.333333 0.666667 0.500000 Ca\n0.650549 0.650549 0.749285 I\n0.349451 0.349451 0.250714 I\n0.349451 0.000000 0.749285 I\n0.650549 0.000000 0.250714 I\n0.000000 0.650549 0.250714 I\n0.000000 0.349451 0.749285 I\n",
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{
"id": "jvasp-50828",
"created_at": "2022-09-04T14:37:13.804074Z",
"updated_at": "2022-09-04T14:37:13.804099Z",
"structure_string": "Ca2 Cl4 O12\n1.0\n0.000000 5.718871 3.584874\n5.993633 0.000000 3.584874\n5.993633 5.718871 0.000000\nCa Cl O\n2 4 12\ndirect\n0.997201 0.997200 0.002799 Ca\n0.247201 0.247201 0.252799 Ca\n0.597419 0.024542 0.514177 Cl\n0.386137 0.735823 0.225458 Cl\n0.735823 0.386137 0.652581 Cl\n0.024542 0.597419 0.863863 Cl\n0.148199 0.389791 0.851077 O\n0.639067 0.398922 0.860209 O\n0.269840 0.971908 0.137266 O\n0.818332 0.644342 0.426988 O\n0.644342 0.818332 0.110337 O\n0.389791 0.148198 0.610933 O\n0.398923 0.639066 0.101802 O\n0.139664 0.823011 0.605657 O\n0.823012 0.139663 0.431667 O\n0.629015 0.112734 0.278091 O\n0.971908 0.269840 0.620985 O\n0.112734 0.629015 0.980159 O\n",
"nsites": 18,
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"formula_full": "Ca2 Cl4 O12",
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{
"id": "jvasp-34214",
"created_at": "2022-09-04T14:37:12.551580Z",
"updated_at": "2022-09-04T14:37:12.551594Z",
"structure_string": "U1 Bi2 O6\n1.0\n1.946742 -3.371855 -0.000000\n1.946742 3.371855 0.000000\n-0.000000 0.000000 9.709011\nU Bi O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 U\n0.666666 0.333333 0.342057 Bi\n0.333333 0.666666 0.657943 Bi\n0.666666 0.333333 0.580584 O\n0.333333 0.666666 0.419416 O\n0.666666 0.333333 0.953518 O\n0.333333 0.666666 0.046482 O\n0.000000 0.000000 0.210581 O\n0.000000 0.000000 0.789418 O\n",
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"density": 9.796628477774787,
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"formula_full": "U1 Bi2 O6",
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{
"id": "jvasp-34259",
"created_at": "2022-09-04T14:37:12.743752Z",
"updated_at": "2022-09-04T14:37:12.743783Z",
"structure_string": "V2 Zn1 O6\n1.0\n3.519480 0.000043 -0.000138\n-1.759629 4.390402 -1.612797\n-0.000294 -0.192724 6.620849\nV Zn O\n2 1 6\ndirect\n0.189192 0.378351 0.652794 V\n0.810808 0.621649 0.347206 V\n0.000000 0.000000 0.000000 Zn\n0.029719 0.059423 0.719655 O\n0.970282 0.940577 0.280344 O\n0.342612 0.685178 0.890047 O\n0.657388 0.314822 0.109952 O\n0.309042 0.618096 0.436409 O\n0.690959 0.381904 0.563590 O\n",
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{
"id": "jvasp-12976",
"created_at": "2022-09-04T14:37:14.282951Z",
"updated_at": "2022-09-04T14:37:14.282961Z",
"structure_string": "Pd2 Pb4 Cl12\n1.0\n0.000000 8.169304 0.000694\n6.302469 0.000000 0.000000\n0.000000 -0.195385 -9.007700\nPd Pb Cl\n2 4 12\ndirect\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.379582 0.952985 0.721515 Pb\n0.120417 0.452985 0.278485 Pb\n0.620417 0.047016 0.278485 Pb\n0.879582 0.547016 0.721516 Pb\n0.028925 0.112535 0.754557 Cl\n0.471074 0.612535 0.245444 Cl\n0.971074 0.887465 0.245444 Cl\n0.528925 0.387465 0.754557 Cl\n0.349265 0.194713 0.049400 Cl\n0.827234 0.361831 0.436956 Cl\n0.672764 0.861831 0.563045 Cl\n0.650734 0.805287 0.950601 Cl\n0.327235 0.138169 0.436956 Cl\n0.172765 0.638170 0.563044 Cl\n0.150735 0.694713 0.950601 Cl\n0.849264 0.305287 0.049400 Cl\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.252823651723351,
"density_atomic": 0.03881178491933657,
"volume": 463.77666055322675,
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"formula_full": "Pd2 Pb4 Cl12",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-10533",
"created_at": "2022-09-04T14:37:12.276408Z",
"updated_at": "2022-09-04T14:37:12.276432Z",
"structure_string": "Mg2 Ta4 O12\n1.0\n4.756707 0.000000 0.000000\n0.000000 4.756707 0.000000\n0.000000 0.000000 9.257796\nMg Ta O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.832179 Ta\n0.000000 0.000000 0.332179 Ta\n0.500000 0.500000 0.167821 Ta\n0.000000 0.000000 0.667821 Ta\n0.690192 0.690192 0.000000 O\n0.809809 0.190192 0.500000 O\n0.190192 0.809809 0.500000 O\n0.309809 0.309809 0.000000 O\n0.797915 0.202086 0.824720 O\n0.702086 0.702086 0.324719 O\n0.202086 0.797915 0.175281 O\n0.297914 0.297914 0.324719 O\n0.297914 0.297914 0.675281 O\n0.702086 0.702086 0.675281 O\n0.797915 0.202086 0.175281 O\n0.202086 0.797915 0.824720 O\n",
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"formula_full": "Mg2 Ta4 O12",
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{
"id": "jvasp-50378",
"created_at": "2022-09-04T14:37:06.019654Z",
"updated_at": "2022-09-04T14:37:06.019681Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n7.560840 0.000000 0.000000\n0.000000 7.560840 0.000000\n0.000000 0.000000 14.456775\nSr Ca I\n4 2 12\ndirect\n0.000000 0.000000 0.333494 Sr\n0.000000 0.000000 0.666507 Sr\n0.500000 0.500000 0.166507 Sr\n0.500000 0.500000 0.833494 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.793104 0.206896 0.500000 I\n0.706896 0.706896 0.000000 I\n0.695821 0.695821 0.660215 I\n0.695821 0.695821 0.339786 I\n0.304179 0.304179 0.660215 I\n0.206896 0.793104 0.500000 I\n0.293104 0.293104 0.000000 I\n0.804179 0.195821 0.160215 I\n0.195821 0.804179 0.839786 I\n0.195821 0.804179 0.160215 I\n0.304179 0.304179 0.339786 I\n0.804179 0.195821 0.839786 I\n",
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{
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"created_at": "2022-09-04T14:37:09.172279Z",
"updated_at": "2022-09-04T14:37:09.172295Z",
"structure_string": "Bi4 Te2 O12\n1.0\n5.463612 -0.000000 0.000000\n0.000000 5.182377 -1.660646\n-0.000000 -0.046874 8.770365\nBi Te O\n4 2 12\ndirect\n0.491549 0.827603 0.655206 Bi\n0.508450 0.172398 0.344795 Bi\n0.008450 0.327603 0.655206 Bi\n0.991549 0.672398 0.344795 Bi\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 -0.000000 Te\n0.750000 0.718690 0.937377 O\n0.250000 0.781312 0.062623 O\n0.750000 0.499866 0.499731 O\n0.418912 0.389625 0.779250 O\n0.750000 0.999866 0.499731 O\n0.750000 0.218690 0.937377 O\n0.250000 0.281311 0.062623 O\n0.081088 0.889625 0.779250 O\n0.581088 0.610376 0.220750 O\n0.918911 0.110376 0.220750 O\n0.250000 0.500135 0.500270 O\n0.250000 0.000135 0.500270 O\n",
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{
"id": "jvasp-34237",
"created_at": "2022-09-04T14:37:13.660053Z",
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"structure_string": "V2 Cd1 O6\n1.0\n3.541701 -0.056023 0.445307\n-1.905026 4.494960 1.364660\n0.914956 -0.314775 6.917519\nV Cd O\n2 1 6\ndirect\n0.546990 0.730007 0.635728 V\n0.453009 0.269992 0.364273 V\n0.000000 0.000000 0.000000 Cd\n0.330580 0.355527 0.694595 O\n0.669419 0.644473 0.305406 O\n0.460610 0.792713 0.871465 O\n0.539389 0.207287 0.128536 O\n0.868819 0.175593 0.438200 O\n0.131181 0.824407 0.561801 O\n",
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{
"id": "jvasp-54877",
"created_at": "2022-09-04T14:37:08.353699Z",
"updated_at": "2022-09-04T14:37:08.353726Z",
"structure_string": "Ti2 B1 Rh6\n1.0\n4.831280 -0.000000 2.789341\n1.610427 4.554975 2.789341\n0.000000 0.000000 5.578683\nTi B Rh\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750001 0.749999 Ti\n0.500000 0.500000 0.499999 B\n0.241378 0.758623 0.758621 Rh\n0.241378 0.241378 0.758622 Rh\n0.758622 0.241378 0.758622 Rh\n0.758622 0.241378 0.241377 Rh\n0.241378 0.758623 0.241377 Rh\n0.758622 0.758623 0.241377 Rh\n",
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"volume": 122.76650429282307,
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{
"id": "jvasp-13139",
"created_at": "2022-09-04T14:37:07.467960Z",
"updated_at": "2022-09-04T14:37:07.467985Z",
"structure_string": "Tl4 Te2 I12\n1.0\n0.000000 7.775139 -0.017100\n8.316333 0.000000 0.000000\n0.000000 -7.649410 -11.349028\nTl Te I\n4 2 12\ndirect\n0.287839 0.908314 0.754204 Tl\n0.712161 0.408315 0.745797 Tl\n0.712161 0.091685 0.245797 Tl\n0.287839 0.591685 0.254204 Tl\n0.000000 0.000000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.639949 0.196548 0.955218 I\n0.360052 0.696548 0.544782 I\n0.163253 0.504043 0.755676 I\n0.836747 0.004043 0.744324 I\n0.836747 0.495957 0.244324 I\n0.770229 0.807097 0.461354 I\n0.229772 0.307098 0.038646 I\n0.639949 0.303452 0.455218 I\n0.770229 0.692902 0.961354 I\n0.229772 0.192902 0.538646 I\n0.163253 0.995956 0.255676 I\n0.360051 0.803451 0.044782 I\n",
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"formula_full": "Tl4 Te2 I12",
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}
]
}