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{
"id": "jvasp-86673",
"created_at": "2022-09-04T14:36:13.284704Z",
"updated_at": "2022-09-04T14:36:13.284733Z",
"structure_string": "Er10 Ni4 Te4\n1.0\n3.950040 0.000000 0.000000\n-1.975020 7.420879 -0.000000\n0.000000 -0.000000 14.794087\nEr Ni Te\n10 4 4\ndirect\n0.961035 0.922070 0.873341 Er\n0.961035 0.922070 0.626659 Er\n0.260619 0.521239 0.869398 Er\n0.739381 0.478762 0.130603 Er\n0.739381 0.478762 0.369397 Er\n0.392137 0.784274 0.250000 Er\n0.038965 0.077930 0.373341 Er\n0.260619 0.521239 0.630603 Er\n0.038965 0.077930 0.126659 Er\n0.607863 0.215726 0.750000 Er\n0.582820 0.165639 0.250000 Ni\n0.812286 0.624573 0.750000 Ni\n0.417180 0.834361 0.750000 Ni\n0.187714 0.375427 0.250000 Ni\n0.617132 0.234266 0.960774 Te\n0.617132 0.234266 0.539226 Te\n0.382868 0.765734 0.460774 Te\n0.382868 0.765734 0.039226 Te\n",
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{
"id": "jvasp-85507",
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"structure_string": "Si4 H4 O10\n1.0\n-2.774550 8.452673 3.775737\n2.774550 -7.598499 1.165384\n2.774550 7.598499 -1.165384\nSi H O\n4 4 10\ndirect\n0.415944 -0.092756 0.687486 Si\n0.439113 0.947551 0.306198 Si\n0.939113 0.132915 -0.008439 Si\n-0.084058 0.728457 0.008701 Si\n0.627263 0.742345 0.465957 H\n0.382601 0.307404 0.567239 H\n0.882601 0.815362 0.575196 H\n0.127263 0.161307 0.384920 H\n0.525512 0.320384 0.462652 O\n0.453319 0.657129 0.542546 O\n0.608799 0.318310 0.934851 O\n0.634223 0.930992 0.057551 O\n0.469955 0.957044 0.487489 O\n0.108798 0.673948 0.790489 O\n0.969955 0.982466 0.012911 O\n0.025512 0.062858 0.705128 O\n0.134223 0.576672 0.203231 O\n-0.046680 -0.089226 0.296190 O\n",
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"elements": [
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"volume": 213.8653309912611,
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{
"id": "jvasp-97820",
"created_at": "2022-09-04T14:36:11.331433Z",
"updated_at": "2022-09-04T14:36:11.331452Z",
"structure_string": "Na8 Si8 O20\n1.0\n4.851156 0.000000 0.000000\n0.000000 7.893372 -1.983907\n0.000000 0.009723 12.264646\nNa Si O\n8 8 20\ndirect\n0.778213 0.861197 0.526776 Na\n0.753261 0.379700 0.444258 Na\n0.253260 0.620300 0.055742 Na\n0.246740 0.620299 0.555742 Na\n0.746741 0.379700 0.944258 Na\n0.221787 0.138802 0.473224 Na\n0.721788 0.861198 0.026776 Na\n0.278213 0.138802 0.973224 Na\n0.201950 0.402311 0.776784 Si\n0.178708 0.026384 0.180860 Si\n0.678708 0.973615 0.319140 Si\n0.821293 0.973615 0.819140 Si\n0.321292 0.026384 0.680860 Si\n0.298050 0.402312 0.276783 Si\n0.798051 0.597688 0.223216 Si\n0.701951 0.597688 0.723216 Si\n0.652028 0.016869 0.712649 O\n0.152027 0.983130 0.787351 O\n0.258176 0.903744 0.561222 O\n0.629174 0.449451 0.267597 O\n0.758177 0.096255 0.938778 O\n0.741825 0.096256 0.438778 O\n0.241824 0.903744 0.061222 O\n0.267721 0.389422 0.902229 O\n0.767721 0.610577 0.597771 O\n0.732280 0.610577 0.097771 O\n0.847974 0.016869 0.212649 O\n0.232279 0.389422 0.402229 O\n0.755299 0.774452 0.821651 O\n0.744702 0.774452 0.321650 O\n0.244701 0.225547 0.178349 O\n0.870827 0.449451 0.767598 O\n0.370827 0.550548 0.732403 O\n0.129173 0.550548 0.232402 O\n0.255299 0.225547 0.678349 O\n0.347973 0.983131 0.287351 O\n",
"nsites": 36,
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"elements": [
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"volume": 469.7311428227533,
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"formula_full": "Na8 Si8 O20",
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{
"id": "jvasp-85506",
"created_at": "2022-09-04T14:36:09.637440Z",
"updated_at": "2022-09-04T14:36:09.637469Z",
"structure_string": "Si4 H4 O10\n1.0\n-2.966908 7.440828 2.497535\n2.966908 -7.440828 2.497535\n3.035813 7.472229 -2.497535\nSi H O\n4 4 10\ndirect\n0.573208 0.073589 0.690707 Si\n0.382882 0.882501 0.309292 Si\n0.858083 0.055885 0.007649 Si\n0.048236 0.850433 -0.007649 Si\n0.426302 0.550768 0.441571 H\n0.109196 -0.015272 0.558428 H\n0.754422 0.889108 0.678151 H\n0.210957 0.076271 0.321849 H\n0.246082 0.017088 0.435192 O\n0.581897 0.810890 0.564808 O\n0.853334 0.460931 0.887966 O\n0.572967 0.965368 0.112034 O\n0.589570 0.089569 0.500000 O\n0.285057 0.955168 0.815516 O\n0.845852 0.845852 0.000000 O\n0.872808 0.936763 0.738557 O\n0.139652 0.469541 0.184484 O\n0.198205 0.134249 0.261442 O\n",
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"density_atomic": 0.08051125251863482,
"volume": 223.5712330501105,
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"formula_full": "Si4 H4 O10",
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"spacegroup": 5
},
{
"id": "jvasp-108194",
"created_at": "2022-09-04T14:36:07.949898Z",
"updated_at": "2022-09-04T14:36:07.949922Z",
"structure_string": "Ba2 Sc2 O5\n1.0\n4.166246 -0.000000 0.000000\n0.000000 4.166246 0.000000\n-0.000000 -0.000000 8.264804\nBa Sc O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.261114 Sc\n0.500000 0.500000 0.738886 Sc\n0.500000 0.000000 0.221457 O\n0.500000 0.000000 0.778543 O\n-0.000000 0.500000 0.221457 O\n-0.000000 0.500000 0.778543 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
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"elements": [
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"density": 5.1458824584083755,
"density_atomic": 0.06273647762029999,
"volume": 143.45720928852117,
"volume_molar": 9.599105637469489,
"formula_full": "Ba2 Sc2 O5",
"formula_reduced": "Ba2Sc2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.8291155488888888,
"spacegroup": 123
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{
"id": "jvasp-100165",
"created_at": "2022-09-04T14:36:20.629452Z",
"updated_at": "2022-09-04T14:36:20.629471Z",
"structure_string": "Eu2 As2 O5\n1.0\n4.148884 0.000000 0.000000\n0.000000 4.148884 -0.000000\n-0.000000 0.000000 6.897159\nEu As O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.499999 0.499999 0.211794 As\n0.499999 0.499999 0.788207 As\n0.499999 0.000000 0.236781 O\n0.499999 0.000000 0.763219 O\n0.499999 0.499999 0.500000 O\n0.000000 0.499999 0.236781 O\n0.000000 0.499999 0.763219 O\n",
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],
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"density": 7.46567312985772,
"density_atomic": 0.07580706573475328,
"volume": 118.72244246322286,
"volume_molar": 7.944036220939213,
"formula_full": "Eu2 As2 O5",
"formula_reduced": "Eu2As2O5",
"formula_anonymous": "A2B2C5",
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"spacegroup": 123
},
{
"id": "jvasp-15227",
"created_at": "2022-09-04T14:36:15.521495Z",
"updated_at": "2022-09-04T14:36:15.521522Z",
"structure_string": "Ge2 Sb2 Te5\n1.0\n2.138916 -3.704710 0.000000\n2.138916 3.704710 0.000000\n-0.000000 -0.000000 17.783029\nGe Sb Te\n2 2 5\ndirect\n0.000000 0.000000 0.661775 Ge\n0.000000 0.000000 0.338225 Ge\n0.666668 0.333334 0.885926 Sb\n0.333334 0.666668 0.114074 Sb\n0.000000 0.000000 0.000000 Te\n0.666668 0.333334 0.212600 Te\n0.333334 0.666668 0.787400 Te\n0.666668 0.333334 0.582019 Te\n0.333334 0.666668 0.417982 Te\n",
"nsites": 9,
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],
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"density": 6.049942934908944,
"density_atomic": 0.031934405104131154,
"volume": 281.82770183609045,
"volume_molar": 18.857845450269412,
"formula_full": "Ge2 Sb2 Te5",
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{
"id": "jvasp-62364",
"created_at": "2022-09-04T14:36:09.628491Z",
"updated_at": "2022-09-04T14:36:09.628518Z",
"structure_string": "Lu10 Te4 Au4\n1.0\n3.903047 -7.524095 -0.000000\n3.903047 7.524095 -0.000000\n-0.000000 0.000000 7.808260\nLu Te Au\n10 4 4\ndirect\n0.718653 0.959101 0.340132 Lu\n0.218652 0.459100 0.159868 Lu\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.459100 0.218652 0.159868 Lu\n0.040900 0.281348 0.659868 Lu\n0.281348 0.040900 0.659868 Lu\n0.781348 0.540900 0.840132 Lu\n0.540900 0.781348 0.840132 Lu\n0.959101 0.718653 0.340132 Lu\n0.291420 0.708580 0.500000 Te\n0.208580 0.791421 0.000000 Te\n0.708580 0.291420 0.500000 Te\n0.791421 0.208580 0.000000 Te\n0.862035 0.862035 0.636283 Au\n0.637966 0.637966 0.136283 Au\n0.362034 0.362034 0.863717 Au\n0.137966 0.137966 0.363717 Au\n",
"nsites": 18,
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],
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"density": 11.036024785927594,
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{
"id": "jvasp-120411",
"created_at": "2022-09-04T14:38:54.254287Z",
"updated_at": "2022-09-04T14:38:54.254315Z",
"structure_string": "Ti4 Pb2 O9 F2\n1.0\n5.744325 -0.009881 5.090161\n4.465998 3.612787 5.090161\n-0.004116 -0.001452 10.330647\nTi Pb O F\n4 2 9 2\ndirect\n0.660764 0.660767 0.774131 Ti\n0.339234 0.339235 0.225869 Ti\n0.621001 0.621003 0.453223 Ti\n0.378997 0.378999 0.546777 Ti\n0.082523 0.082523 0.159089 Pb\n0.917475 0.917478 0.840911 Pb\n0.379434 0.379435 0.353187 O\n0.620564 0.620567 0.646813 O\n0.561954 0.561956 0.335916 O\n0.438043 0.438046 0.664085 O\n0.852503 0.852506 0.569612 O\n0.147495 0.147496 0.430388 O\n0.802590 0.802593 0.240849 O\n0.197407 0.197409 0.759152 O\n0.499999 0.500001 -0.000000 O\n0.713993 0.713996 0.936564 F\n0.286005 0.286006 0.063436 F\n",
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],
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{
"id": "jvasp-112376",
"created_at": "2022-09-04T14:38:40.492041Z",
"updated_at": "2022-09-04T14:38:40.492072Z",
"structure_string": "Ba4 Sc2 Cu2 O9\n1.0\n8.501325 0.012032 2.981419\n6.462183 5.533967 2.905455\n-0.006587 0.017838 5.886874\nBa Sc Cu O\n4 2 2 9\ndirect\n0.877905 0.385486 0.122095 Ba\n0.385486 0.877905 0.614513 Ba\n0.614514 0.122095 0.385486 Ba\n0.122094 0.614514 0.877904 Ba\n0.500000 -0.000000 -0.000000 Sc\n-0.000001 0.500000 0.499999 Sc\n0.731063 0.268937 0.731063 Cu\n0.268936 0.731064 0.268936 Cu\n0.250000 0.250000 0.250000 O\n0.256288 0.256289 0.743711 O\n0.743711 0.743712 0.256288 O\n0.882720 0.341516 0.658484 O\n0.658484 0.117280 0.882720 O\n0.341515 0.882721 0.117279 O\n0.750000 0.750000 0.749999 O\n0.117279 0.658485 0.341515 O\n0.500000 0.500000 0.499999 O\n",
"nsites": 17,
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"elements": [
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],
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"volume": 276.507980368434,
"volume_molar": 9.795117523776623,
"formula_full": "Ba4 Sc2 Cu2 O9",
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{
"id": "jvasp-30068",
"created_at": "2022-09-04T14:38:09.004398Z",
"updated_at": "2022-09-04T14:38:09.004425Z",
"structure_string": "Al2 Si2 H4 O9\n1.0\n2.489025 4.509024 -0.810689\n-2.533301 4.508586 0.530071\n-0.032830 -0.013310 7.383734\nAl Si H O\n2 2 4 9\ndirect\n0.797284 0.194587 0.480701 Al\n0.126177 0.536975 0.478276 Al\n0.333419 0.343090 0.089783 Si\n0.675997 0.657704 0.091624 Si\n0.209901 0.920011 0.326398 H\n0.237743 0.108123 0.739534 H\n0.553175 0.456531 0.737920 H\n0.862247 0.769559 0.734072 H\n0.129953 0.206142 0.608602 O\n0.022221 0.919943 0.326182 O\n0.964183 0.570558 0.995244 O\n0.404829 0.303200 0.316037 O\n0.503668 0.495577 0.994971 O\n0.785440 0.541916 0.317525 O\n0.513697 0.435796 0.608262 O\n0.431603 0.024700 0.018856 O\n0.897175 0.818879 0.613104 O\n",
"nsites": 17,
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"elements": [
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],
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"volume": 166.99419153259714,
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"formula_full": "Al2 Si2 H4 O9",
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{
"id": "jvasp-29330",
"created_at": "2022-09-04T14:37:00.100605Z",
"updated_at": "2022-09-04T14:37:00.100632Z",
"structure_string": "Al4 Si4 H8 O18\n1.0\n5.198445 0.000342 0.018229\n1.934542 7.122218 0.246957\n-0.001116 -0.004738 9.022439\nAl Si H O\n4 4 8 18\ndirect\n0.361796 0.539957 0.493498 Al\n0.355025 0.542381 0.829146 Al\n0.861770 0.539958 0.993498 Al\n0.855051 0.542380 0.329141 Al\n0.055673 0.930842 0.335810 Si\n0.069610 0.928996 0.664402 Si\n0.555616 0.930841 0.835810 Si\n0.569658 0.929001 0.164400 Si\n0.625248 0.281164 0.670505 H\n0.705331 0.694384 0.562496 H\n0.106807 0.286566 0.813527 H\n0.108859 0.282718 0.502358 H\n0.125272 0.281172 0.170503 H\n0.205287 0.694402 0.062485 H\n0.608821 0.282727 0.002373 H\n0.606849 0.286571 0.313522 H\n0.682222 0.703117 0.161233 O\n0.111267 0.704609 0.351574 O\n0.182210 0.703111 0.661228 O\n0.064510 0.025652 0.497176 O\n0.264019 0.001754 0.225745 O\n0.257295 0.025361 0.764918 O\n0.611227 0.704609 0.851580 O\n0.599614 0.407547 0.355618 O\n0.599376 0.412399 0.972306 O\n0.522297 0.412066 0.665618 O\n0.611584 0.694470 0.468626 O\n0.099585 0.407549 0.855612 O\n0.099416 0.412393 0.472295 O\n0.022301 0.412069 0.165610 O\n0.111548 0.694479 0.968616 O\n0.757371 0.025368 0.264891 O\n0.564509 0.025646 0.997170 O\n0.763945 0.001735 0.725718 O\n",
"nsites": 34,
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],
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"density_atomic": 0.10178086282854297,
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"formula_full": "Al4 Si4 H8 O18",
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}
]
}