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{
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{
"id": "jvasp-17452",
"created_at": "2022-09-04T14:38:15.001897Z",
"updated_at": "2022-09-04T14:38:15.001922Z",
"structure_string": "Zr2 Te2 P1\n1.0\n3.790569 0.006542 9.397978\n1.829219 3.320002 9.397978\n0.011053 0.006542 10.133620\nZr Te P\n2 2 1\ndirect\n0.617933 0.617932 0.617934 Zr\n0.382067 0.382066 0.382068 Zr\n0.220717 0.220717 0.220718 Te\n0.779283 0.779281 0.779284 Te\n0.000000 0.000000 0.000000 P\n",
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{
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"structure_string": "Zr2 Te2 P1\n1.0\n3.790569 0.006542 9.397978\n1.829219 3.320002 9.397978\n0.011053 0.006542 10.133620\nZr Te P\n2 2 1\ndirect\n0.617933 0.617932 0.617934 Zr\n0.382067 0.382066 0.382068 Zr\n0.220717 0.220717 0.220718 Te\n0.779283 0.779281 0.779284 Te\n0.000000 0.000000 0.000000 P\n",
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{
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"structure_string": "Al2 Co1 Ru1\n1.0\n2.939410 -0.000000 0.000000\n0.000000 2.939410 0.000000\n0.000000 -0.000000 5.836107\nAl Co Ru\n2 1 1\ndirect\n0.000000 0.000000 0.757994 Al\n0.000000 0.000000 0.242007 Al\n0.500000 0.500000 -0.000000 Co\n0.500000 0.500000 0.500000 Ru\n",
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{
"id": "jvasp-16368",
"created_at": "2022-09-04T14:37:54.909760Z",
"updated_at": "2022-09-04T14:37:54.909786Z",
"structure_string": "Mn1 Al1 Pt2\n1.0\n3.795063 -0.000000 2.191080\n1.265021 3.578019 2.191080\n0.000000 -0.000000 4.382161\nMn Al Pt\n1 1 2\ndirect\n0.499999 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Pt\n0.749999 0.750000 0.750000 Pt\n",
"nsites": 4,
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{
"id": "jvasp-41886",
"created_at": "2022-09-04T14:37:37.427820Z",
"updated_at": "2022-09-04T14:37:37.427840Z",
"structure_string": "Sc2 Tc1 Au1\n1.0\n-0.000062 3.289779 3.289817\n3.289758 -0.000004 3.289759\n3.289777 3.289739 -0.000022\nSc Tc Au\n2 1 1\ndirect\n0.000000 -0.000000 0.000001 Sc\n0.500000 0.500002 0.500000 Sc\n0.750001 0.750001 0.750001 Tc\n0.250001 0.250001 0.250001 Au\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-54951",
"created_at": "2022-09-04T14:38:08.234513Z",
"updated_at": "2022-09-04T14:38:08.234542Z",
"structure_string": "Fe8 Ni4 P4\n1.0\n4.133371 0.000000 1.440290\n2.066686 6.367871 0.720144\n-0.028658 -0.000000 6.733406\nFe Ni P\n8 4 4\ndirect\n0.876977 0.816281 0.972540 Fe\n0.345642 0.667832 0.609179 Fe\n0.306742 0.027460 0.816281 Fe\n0.150484 0.972540 0.183719 Fe\n0.622651 0.332168 0.390821 Fe\n0.665798 0.183719 0.027460 Fe\n0.986526 0.390821 0.667832 Fe\n0.045181 0.609179 0.332168 Fe\n0.923690 0.044215 0.606830 Ni\n0.032095 0.393170 0.044214 Ni\n0.469479 0.606830 0.955785 Ni\n0.574736 0.955785 0.393170 Ni\n0.195725 0.248500 0.334336 P\n0.469939 0.334336 0.751501 P\n0.778560 0.751500 0.665664 P\n0.555777 0.665664 0.248499 P\n",
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"volume": 177.49129218475713,
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"formula_full": "Fe8 Ni4 P4",
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{
"id": "jvasp-57336",
"created_at": "2022-09-04T14:37:41.738700Z",
"updated_at": "2022-09-04T14:37:41.738729Z",
"structure_string": "Li4 Mn4 Ni2 O12\n1.0\n4.983752 0.000000 0.000000\n-2.491877 4.322427 -0.000000\n-0.000000 -0.000000 10.015123\nLi Mn Ni O\n4 4 2 12\ndirect\n0.168251 0.500000 0.250000 Li\n0.831748 0.500000 0.750000 Li\n0.331748 0.500000 0.750000 Li\n0.668251 0.500000 0.250000 Li\n0.162474 0.324949 0.500000 Mn\n0.837525 0.675052 0.500000 Mn\n0.662474 0.324949 0.000000 Mn\n0.337525 0.675052 0.000000 Mn\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.995799 0.642056 0.105662 O\n0.004200 0.357944 0.894337 O\n0.345839 -0.000000 0.900141 O\n0.845839 -0.000000 0.599859 O\n0.353744 0.357944 0.105662 O\n0.154161 -0.000000 0.400141 O\n0.853743 0.357944 0.394337 O\n0.504200 0.357944 0.605662 O\n0.654160 -0.000000 0.099859 O\n0.495799 0.642056 0.394337 O\n0.646256 0.642056 0.894337 O\n0.146256 0.642056 0.605662 O\n",
"nsites": 22,
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"elements": [
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"density": 4.286300813718688,
"density_atomic": 0.1019723206870789,
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"formula_full": "Li4 Mn4 Ni2 O12",
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"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-98390",
"created_at": "2022-09-04T14:36:21.006200Z",
"updated_at": "2022-09-04T14:36:21.006224Z",
"structure_string": "Rb6 Si10 O23\n1.0\n8.104686 0.000000 0.000000\n0.000000 8.085766 -4.658753\n0.000000 0.078873 9.483127\nRb Si O\n6 10 23\ndirect\n0.500000 0.260094 0.243420 Rb\n0.500000 0.772073 0.000000 Rb\n0.500000 0.016674 0.756581 Rb\n0.000000 0.769594 0.000000 Rb\n0.000000 0.253913 0.238708 Rb\n0.000000 0.015205 0.761292 Rb\n0.812321 0.702547 0.341066 Si\n0.690156 0.030883 0.406296 Si\n0.690156 0.624587 0.593704 Si\n0.701087 0.414490 0.000000 Si\n0.187680 0.361481 0.658935 Si\n0.309844 0.624587 0.593704 Si\n0.309844 0.030883 0.406296 Si\n0.812321 0.361481 0.658935 Si\n0.298914 0.414490 0.000000 Si\n0.187680 0.702547 0.341066 Si\n0.771471 0.439113 0.849128 O\n0.500000 0.640610 0.539878 O\n0.746370 0.009357 0.237194 O\n0.307188 0.436714 0.574023 O\n0.000000 0.774011 0.358872 O\n0.746370 0.772163 0.762806 O\n0.253631 0.772163 0.762806 O\n0.751480 0.250894 0.000000 O\n0.692813 0.436714 0.574023 O\n0.500000 0.443521 0.000000 O\n0.800057 0.161849 0.567636 O\n0.199943 0.594213 0.432364 O\n0.228529 0.439113 0.849128 O\n0.307188 0.862692 0.425978 O\n0.253631 0.009357 0.237194 O\n0.248521 0.250894 0.000000 O\n0.199943 0.161849 0.567636 O\n0.000000 0.415139 0.641129 O\n0.228529 0.589986 0.150873 O\n0.771471 0.589986 0.150873 O\n0.692813 0.862692 0.425978 O\n0.500000 0.100732 0.460123 O\n0.800057 0.594213 0.432364 O\n",
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],
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"density": 3.0891465236662303,
"density_atomic": 0.06245676253118437,
"volume": 624.4319817334028,
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"formula_full": "Rb6 Si10 O23",
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{
"id": "jvasp-87958",
"created_at": "2022-09-04T14:35:59.720984Z",
"updated_at": "2022-09-04T14:35:59.721022Z",
"structure_string": "Rb6 Si10 O23\n1.0\n8.075858 0.000000 0.000000\n0.000000 8.138226 -4.670113\n0.000000 0.009386 9.442325\nRb Si O\n6 10 23\ndirect\n0.000000 0.757603 0.000000 Rb\n0.500000 0.990233 0.763292 Rb\n0.500000 0.226941 0.236709 Rb\n0.500000 0.749260 0.000000 Rb\n0.000000 0.243281 0.243487 Rb\n0.000000 -0.000205 0.756513 Rb\n0.200982 0.401224 0.000000 Si\n0.799018 0.401224 0.000000 Si\n0.190926 0.588983 0.610467 Si\n0.809074 0.978517 0.389533 Si\n0.190926 0.978517 0.389533 Si\n0.311939 0.308281 0.652232 Si\n0.688061 0.656049 0.347768 Si\n0.688061 0.308281 0.652232 Si\n0.311939 0.656049 0.347768 Si\n0.809074 0.588983 0.610467 Si\n0.500000 0.606745 0.374301 O\n0.751442 0.237389 0.000000 O\n0.248558 0.237389 0.000000 O\n0.186666 0.152123 0.569789 O\n0.000000 0.534153 0.629195 O\n0.813334 0.582334 0.430211 O\n0.813334 0.152123 0.569789 O\n0.186666 0.582334 0.430211 O\n0.302518 0.855423 0.433382 O\n0.697482 0.422041 0.566618 O\n0.697482 0.855423 0.433382 O\n0.302518 0.422041 0.566618 O\n0.000000 0.904959 0.370806 O\n0.250181 0.997135 0.239629 O\n0.749819 0.997135 0.239629 O\n0.250181 0.757506 0.760372 O\n0.272965 0.576766 0.154209 O\n0.727035 0.422557 0.845791 O\n0.727035 0.576766 0.154209 O\n0.272965 0.422557 0.845791 O\n0.000000 0.433146 0.000000 O\n0.749819 0.757506 0.760372 O\n0.500000 0.232443 0.625699 O\n",
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{
"id": "jvasp-35181",
"created_at": "2022-09-04T14:38:00.635975Z",
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"structure_string": "Zr2 Si2 O8\n1.0\n0.000000 4.701619 -0.005284\n5.151271 0.000000 0.000000\n0.000000 -0.732787 -4.869246\nZr Si O\n2 2 8\ndirect\n0.500000 0.721460 0.750000 Zr\n0.500000 0.278540 0.250000 Zr\n-0.000000 0.832735 0.250000 Si\n-0.000000 0.167265 0.750001 Si\n0.248512 0.605428 0.391313 O\n0.751488 0.605428 0.108687 O\n0.751487 0.394572 0.608687 O\n0.248512 0.394572 0.891313 O\n0.219055 0.920595 0.983444 O\n0.780945 0.920595 0.516556 O\n0.780945 0.079405 0.016556 O\n0.219055 0.079405 0.483444 O\n",
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{
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"created_at": "2022-09-04T14:38:43.025384Z",
"updated_at": "2022-09-04T14:38:43.025412Z",
"structure_string": "Li1 Y1 Ir1\n1.0\n2.851550 -0.000000 -0.000000\n-0.000000 2.851550 -0.000000\n0.000000 0.000000 8.108872\nLi Y Ir\n1 1 1\ndirect\n0.000000 0.000000 -0.079910 Li\n0.000000 0.000000 0.534408 Y\n0.000000 0.000000 0.219344 Ir\n",
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},
{
"id": "jvasp-4654",
"created_at": "2022-09-04T14:37:27.516107Z",
"updated_at": "2022-09-04T14:37:27.516128Z",
"structure_string": "Nb2 P2\n1.0\n3.404025 -0.000000 -0.954670\n-0.267741 3.393479 -0.954670\n-0.202346 -0.218939 5.824631\nNb P\n2 2\ndirect\n0.875001 0.625000 0.250000 Nb\n0.124999 0.375000 0.750000 Nb\n0.375000 0.125000 0.250000 P\n0.625000 0.875000 0.750000 P\n",
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}
]
}