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{
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{
"id": "jvasp-70870",
"created_at": "2022-09-04T14:35:41.045788Z",
"updated_at": "2022-09-04T14:35:41.045819Z",
"structure_string": "Ca1 Be1 Pt2\n1.0\n3.230425 0.000000 -0.000000\n0.000000 3.230425 0.000000\n-0.000000 0.000000 6.602317\nCa Be Pt\n1 1 2\ndirect\n0.499999 0.499999 0.759373 Ca\n0.000000 0.000000 0.390206 Be\n0.000000 0.000000 0.027545 Pt\n0.499999 0.499999 0.322877 Pt\n",
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{
"id": "jvasp-65318",
"created_at": "2022-09-04T14:35:41.045616Z",
"updated_at": "2022-09-04T14:35:41.045639Z",
"structure_string": "La1 Be1 Cd4\n1.0\n0.000000 4.148810 4.148810\n4.148810 0.000000 4.148810\n4.148810 4.148810 0.000000\nLa Be Cd\n1 1 4\ndirect\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Be\n0.124160 0.625280 0.625280 Cd\n0.625280 0.625280 0.625280 Cd\n0.625280 0.124160 0.625280 Cd\n0.625280 0.625280 0.124160 Cd\n",
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{
"id": "jvasp-89300",
"created_at": "2022-09-04T14:35:41.032764Z",
"updated_at": "2022-09-04T14:35:41.032791Z",
"structure_string": "Mn2 Nb6 O12\n1.0\n5.823825 0.000000 3.072916\n1.910220 5.884311 3.434879\n-0.011095 0.007959 7.076176\nMn Nb O\n2 6 12\ndirect\n0.747997 -0.000000 0.000000 Mn\n0.252003 -0.000000 0.000000 Mn\n0.223603 0.497376 0.055417 Nb\n0.201068 0.500000 0.500001 Nb\n0.798932 0.500000 0.500001 Nb\n0.223603 0.055417 0.497377 Nb\n0.776397 0.944583 0.502625 Nb\n0.776397 0.502624 0.944584 Nb\n0.646418 0.853581 0.853582 O\n0.353582 0.146419 0.146419 O\n0.143771 0.829841 0.439014 O\n0.412626 0.560987 0.170159 O\n0.143771 0.439013 0.829842 O\n0.587374 0.829841 0.439014 O\n0.856229 0.170159 0.560987 O\n0.587374 0.439013 0.829842 O\n0.856229 0.560987 0.170159 O\n0.412626 0.170159 0.560987 O\n0.858017 0.141984 0.141984 O\n0.141983 0.858016 0.858017 O\n",
"nsites": 20,
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"elements": [
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"density": 5.882164594543727,
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"volume": 242.582998666526,
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"formula_full": "Mn2 Nb6 O12",
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"formula_anonymous": "AB3C6",
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{
"id": "jvasp-72531",
"created_at": "2022-09-04T14:35:41.024959Z",
"updated_at": "2022-09-04T14:35:41.024986Z",
"structure_string": "Zr1 Be1 Te1\n1.0\n1.820288 -3.152832 -0.000000\n1.820288 3.152832 0.000000\n0.000000 -0.000000 5.378731\nZr Be Te\n1 1 1\ndirect\n0.666667 0.333334 0.307629 Zr\n0.000000 0.000000 0.968129 Be\n0.333334 0.666667 0.724241 Te\n",
"nsites": 3,
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"elements": [
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"density": 6.128032151559488,
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"volume": 61.73774413042341,
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"formula_full": "Zr1 Be1 Te1",
"formula_reduced": "ZrBeTe",
"formula_anonymous": "ABC",
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"spacegroup": 156
},
{
"id": "jvasp-92388",
"created_at": "2022-09-04T14:35:41.024462Z",
"updated_at": "2022-09-04T14:35:41.024471Z",
"structure_string": "Os1 O4\n1.0\n3.938134 -0.000391 -2.055513\n-1.041247 3.831853 -1.993860\n0.168018 0.136554 5.122487\nOs O\n1 4\ndirect\n-0.000004 0.000001 0.000004 Os\n0.347567 0.896905 0.244327 O\n0.896604 0.347422 0.243982 O\n0.103292 0.103157 0.755728 O\n0.652538 0.652512 0.755960 O\n",
"nsites": 5,
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"formula_full": "Os1 O4",
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"spacegroup": 121
},
{
"id": "jvasp-70717",
"created_at": "2022-09-04T14:35:41.020825Z",
"updated_at": "2022-09-04T14:35:41.020844Z",
"structure_string": "K1 Be2 Sn1\n1.0\n3.144134 0.000000 0.000000\n0.000000 3.144134 0.000000\n0.000000 0.000000 8.021175\nK Be Sn\n1 2 1\ndirect\n0.000000 0.000000 0.467128 K\n0.000000 0.000000 0.086132 Be\n0.499999 0.499999 0.131465 Be\n0.499999 0.499999 0.815273 Sn\n",
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"volume": 79.29395600671383,
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"formula_full": "K1 Be2 Sn1",
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"spacegroup": 99
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{
"id": "jvasp-48181",
"created_at": "2022-09-04T14:35:41.015484Z",
"updated_at": "2022-09-04T14:35:41.015513Z",
"structure_string": "Fe8 O14 F2\n1.0\n-4.355294 0.059499 0.000000\n-0.059531 4.352644 -5.741919\n0.059531 -4.352644 -5.741919\nFe O F\n8 14 2\ndirect\n0.494967 0.123652 0.626882 Fe\n0.524386 0.386118 0.864152 Fe\n0.494967 0.873118 0.376349 Fe\n0.524386 0.635848 0.113883 Fe\n0.007525 0.755010 0.744990 Fe\n0.990456 0.498980 0.508621 Fe\n0.972448 0.235928 0.264073 Fe\n0.990455 0.991379 0.001021 Fe\n0.194732 0.973113 0.776545 O\n0.194732 0.723455 0.526887 O\n0.294874 0.097355 0.402645 O\n0.303740 0.846616 0.149670 O\n0.303740 0.350331 0.653384 O\n0.311871 0.599668 0.900332 O\n0.696737 0.650474 0.347497 O\n0.797153 0.022692 0.225390 O\n0.696737 0.152504 0.849526 O\n0.692762 0.902476 0.597524 O\n0.809221 0.530804 0.721510 O\n0.797153 0.274610 0.477308 O\n0.809221 0.778491 0.969196 O\n0.701335 0.401117 0.098883 O\n0.198195 0.223596 0.027329 F\n0.198195 0.472671 0.276405 F\n",
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"density_atomic": 0.11026424621466906,
"volume": 217.65894951365613,
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"formula_full": "Fe8 O14 F2",
"formula_reduced": "Fe4O7F",
"formula_anonymous": "AB4C7",
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"spacegroup": 8
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{
"id": "jvasp-89265",
"created_at": "2022-09-04T14:35:41.013521Z",
"updated_at": "2022-09-04T14:35:41.013548Z",
"structure_string": "Fe8 Si4 O16\n1.0\n4.927782 -0.000000 0.000000\n-0.000000 6.007871 0.000000\n0.000000 0.000000 10.300966\nFe Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.015799 0.750000 0.725996 Fe\n0.515799 0.250000 0.774004 Fe\n0.984201 0.250000 0.274004 Fe\n0.484201 0.750000 0.225996 Fe\n0.500000 0.000000 0.500000 Fe\n0.569551 0.750000 0.904404 Si\n0.069551 0.250000 0.595596 Si\n0.430448 0.250000 0.095596 Si\n0.930448 0.750000 0.404404 Si\n0.262119 0.750000 0.405947 O\n0.762118 0.250000 0.094053 O\n0.215698 0.466901 0.666205 O\n0.703180 0.750000 0.053085 O\n0.203180 0.250000 0.446915 O\n0.296820 0.250000 0.946915 O\n0.796820 0.750000 0.553085 O\n0.715698 0.966901 0.833796 O\n0.215698 0.033099 0.666205 O\n0.284302 0.466901 0.166205 O\n0.784302 0.533099 0.333795 O\n0.284302 0.033099 0.166205 O\n0.784302 0.966901 0.333795 O\n0.715698 0.533099 0.833796 O\n0.237881 0.750000 0.905948 O\n0.737881 0.250000 0.594053 O\n",
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"spacegroup": 62
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{
"id": "jvasp-64238",
"created_at": "2022-09-04T14:35:41.011219Z",
"updated_at": "2022-09-04T14:35:41.011239Z",
"structure_string": "Ba4 Ca1 Ru1\n1.0\n-0.000000 4.998304 4.998304\n4.998304 0.000000 4.998304\n4.998304 4.998304 -0.000000\nBa Ca Ru\n4 1 1\ndirect\n0.119089 0.626970 0.626970 Ba\n0.626970 0.626970 0.626970 Ba\n0.626970 0.119089 0.626970 Ba\n0.626970 0.626970 0.119089 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Ba4 Ca1 Ru1",
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{
"id": "jvasp-48258",
"created_at": "2022-09-04T14:35:41.010708Z",
"updated_at": "2022-09-04T14:35:41.010724Z",
"structure_string": "Li6 Mn1 O6\n1.0\n5.384483 0.056278 0.035721\n2.412460 4.814746 0.038352\n2.416231 1.506804 4.571111\nLi Mn O\n6 1 6\ndirect\n0.078317 0.716934 0.495368 Li\n0.504535 0.921762 0.283078 Li\n0.282998 0.504503 0.921664 Li\n0.717001 0.495498 0.078335 Li\n0.495464 0.078238 0.716921 Li\n0.921683 0.283067 0.504631 Li\n0.000000 0.000000 0.000000 Mn\n0.202021 0.904790 0.650934 O\n0.349107 0.798047 0.095151 O\n0.095111 0.349095 0.797985 O\n0.904889 0.650906 0.202014 O\n0.650892 0.201953 0.904848 O\n0.797979 0.095211 0.349065 O\n",
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{
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"created_at": "2022-09-04T14:35:41.010133Z",
"updated_at": "2022-09-04T14:35:41.010158Z",
"structure_string": "Ba2 U1 Cu2 S5\n1.0\n3.968363 -0.000036 0.923397\n1.509315 6.512257 2.501555\n-0.017898 0.012677 9.063804\nBa U Cu S\n2 1 2 5\ndirect\n0.823510 0.651109 0.701821 Ba\n0.176489 0.348892 0.298178 Ba\n0.000000 0.000000 0.000000 U\n0.445774 0.810669 0.298130 Cu\n0.554225 0.189332 0.701869 Cu\n0.612101 0.713359 0.062528 S\n0.854332 0.984111 0.307366 S\n0.387899 0.286641 0.937471 S\n0.500000 0.500000 0.500000 S\n0.145668 0.015889 0.692634 S\n",
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{
"id": "jvasp-70799",
"created_at": "2022-09-04T14:35:41.006724Z",
"updated_at": "2022-09-04T14:35:41.006742Z",
"structure_string": "Be1 Zn2 Pb1\n1.0\n3.216551 0.000000 0.000000\n0.000000 3.216551 0.000000\n0.000000 0.000000 7.144658\nBe Zn Pb\n1 2 1\ndirect\n-0.000000 0.000000 0.412422 Be\n-0.000000 0.000000 0.062200 Zn\n0.500000 0.500000 0.289928 Zn\n0.500000 0.500000 0.735450 Pb\n",
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}
]
}