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{
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{
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{
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{
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"structure_string": "Cd6 I12\n1.0\n2.167368 -3.753992 0.000000\n2.167368 3.753992 0.000000\n0.000000 0.000000 45.134888\nCd I\n6 12\ndirect\n0.000000 0.000000 0.542999 Cd\n0.666667 0.333333 0.041691 Cd\n0.000000 0.000000 0.708613 Cd\n0.666667 0.333333 0.375026 Cd\n0.000000 0.000000 0.208285 Cd\n0.000000 0.000000 0.875012 Cd\n0.333333 0.666667 0.079874 I\n0.333333 0.666667 0.413205 I\n0.666667 0.333333 0.670469 I\n0.333333 0.666667 0.746791 I\n0.333333 0.666667 0.913180 I\n0.000000 0.000000 0.336852 I\n0.000000 0.000000 0.003535 I\n0.666667 0.333333 0.836881 I\n0.666667 0.333333 0.504788 I\n0.333333 0.666667 0.581202 I\n0.333333 0.666667 0.246454 I\n0.666667 0.333333 0.170142 I\n",
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{
"id": "mp-1183438",
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"structure_string": "Ba3 Ce1\n1.0\n-2.955211 2.955211 6.075635\n2.955211 -2.955211 6.075635\n2.955211 2.955211 -6.075635\nBa Ce\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ce\n",
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{
"id": "mp-21364",
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"structure_string": "Ho2 Cu2 As4\n1.0\n3.897346 0.000000 0.000000\n0.000000 3.897346 0.000000\n0.000000 0.000000 9.818169\nHo Cu As\n2 2 4\ndirect\n0.000000 0.500000 0.763248 Ho\n0.500000 0.000000 0.236752 Ho\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.500000 0.000000 0.662256 As\n0.000000 0.500000 0.337744 As\n",
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{
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"structure_string": "Na2 B2 H16 O12\n1.0\n6.126551 0.000000 0.000000\n2.668472 6.032632 0.000000\n3.003005 1.569140 8.394030\nNa B H O\n2 2 16 12\ndirect\n0.359409 0.789156 0.145192 Na\n0.640591 0.210844 0.854808 Na\n0.742641 0.782005 0.368061 B\n0.257359 0.217995 0.631939 B\n0.113499 0.292234 0.088768 H\n0.886501 0.707766 0.911232 H\n0.433400 0.307706 0.294186 H\n0.566600 0.692294 0.705814 H\n0.081772 0.288025 0.460507 H\n0.918228 0.711975 0.539493 H\n0.219643 0.931632 0.837104 H\n0.780357 0.068368 0.162896 H\n0.138864 0.222970 0.928238 H\n0.861136 0.777030 0.071762 H\n0.929503 0.382408 0.281916 H\n0.070497 0.617592 0.718084 H\n0.378592 0.905432 0.433229 H\n0.621408 0.094568 0.566771 H\n0.176282 0.637229 0.730654 H\n0.823718 0.362771 0.269346 H\n0.935596 0.779723 0.245164 O\n0.064404 0.220277 0.754836 O\n0.249174 0.237585 0.470410 O\n0.750826 0.762415 0.529590 O\n0.669165 0.199437 0.102339 O\n0.330835 0.800563 0.897661 O\n0.506334 0.814907 0.356005 O\n0.493666 0.185093 0.643995 O\n0.225483 0.191994 0.013693 O\n0.774517 0.808006 0.986307 O\n0.547902 0.371014 0.202594 O\n0.452098 0.628986 0.797406 O\n",
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{
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{
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{
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"structure_string": "Li9 Cr4 B8 O24\n1.0\n6.017287 0.000000 0.000000\n-0.020092 8.946004 0.000000\n-0.018719 -3.805907 8.673609\nLi Cr B O\n9 4 8 24\ndirect\n0.290511 0.130096 0.929580 Li\n0.068087 0.291287 0.823429 Li\n0.252243 0.145979 0.416444 Li\n0.725182 0.379067 0.498583 Li\n0.251597 0.614446 0.988368 Li\n0.743835 0.381399 0.016011 Li\n0.241954 0.609794 0.487444 Li\n0.586867 0.724784 0.661597 Li\n0.911920 0.726186 0.158530 Li\n0.534617 0.227659 0.719091 Cr\n0.038380 0.764149 0.779656 Cr\n0.457713 0.768000 0.279988 Cr\n0.969400 0.229347 0.218510 Cr\n0.720418 0.049554 0.924426 B\n0.782688 0.052919 0.422148 B\n0.347642 0.455909 0.691665 B\n0.841995 0.538774 0.806286 B\n0.155772 0.453985 0.188017 B\n0.653562 0.541855 0.307354 B\n0.222162 0.948898 0.583411 B\n0.277593 0.948465 0.080332 B\n0.602731 0.171238 0.899988 O\n0.257698 0.103006 0.703531 O\n0.723185 0.089709 0.576572 O\n0.902086 0.174348 0.400635 O\n0.227019 0.096551 0.197298 O\n0.784549 0.391720 0.812896 O\n0.336388 0.421429 0.823914 O\n0.779746 0.087980 0.078015 O\n0.437913 0.322363 0.569218 O\n0.726620 0.398687 0.304823 O\n0.955741 0.657968 0.927514 O\n0.157352 0.420926 0.318222 O\n0.816248 0.572381 0.676784 O\n0.071134 0.321166 0.057711 O\n0.294725 0.601047 0.688121 O\n0.537634 0.661615 0.426858 O\n0.236054 0.924462 0.930828 O\n0.671177 0.586105 0.180353 O\n0.206103 0.603138 0.187975 O\n0.768461 0.901865 0.814082 O\n0.125890 0.823908 0.604867 O\n0.297464 0.934089 0.437044 O\n0.731244 0.903668 0.312035 O\n0.365580 0.825920 0.117223 O\n",
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"id": "mp-1048243",
"created_at": "2022-09-04T14:47:56.695060Z",
"structure_string": "V4 Zn4 P8 O28\n1.0\n8.561482 0.000000 0.000000\n0.000000 7.114961 0.000000\n0.000000 3.602239 8.458716\nV Zn P O\n4 4 8 28\ndirect\n0.073813 0.235502 0.390156 V\n0.926187 0.764498 0.609844 V\n0.573813 0.764498 0.109844 V\n0.426187 0.235502 0.890156 V\n0.943165 0.698087 0.183546 Zn\n0.443165 0.301913 0.316454 Zn\n0.556835 0.698087 0.683546 Zn\n0.056835 0.301913 0.816454 Zn\n0.733456 0.061436 0.757554 P\n0.224135 0.532624 0.030260 P\n0.766544 0.061436 0.257554 P\n0.275865 0.532624 0.530260 P\n0.233456 0.938564 0.742446 P\n0.724135 0.467376 0.469740 P\n0.775865 0.467376 0.969740 P\n0.266544 0.938564 0.242446 P\n0.175837 0.748507 0.898504 O\n0.611272 0.111322 0.311705 O\n0.888728 0.111322 0.811705 O\n0.384403 0.549161 0.100723 O\n0.824163 0.251493 0.101496 O\n0.100004 0.973594 0.623145 O\n0.615597 0.450839 0.899277 O\n0.090976 0.489006 0.151938 O\n0.271076 0.378701 0.450769 O\n0.899996 0.026406 0.376855 O\n0.399996 0.973594 0.123145 O\n0.760828 0.883855 0.201021 O\n0.260828 0.116145 0.298979 O\n0.324163 0.748507 0.398504 O\n0.600004 0.026406 0.876855 O\n0.111272 0.888678 0.188295 O\n0.239172 0.116145 0.798979 O\n0.909024 0.510994 0.848062 O\n0.228924 0.378701 0.950769 O\n0.771076 0.621299 0.049231 O\n0.884403 0.450839 0.399277 O\n0.409024 0.489006 0.651938 O\n0.590976 0.510994 0.348062 O\n0.388728 0.888678 0.688295 O\n0.739172 0.883855 0.701021 O\n0.115597 0.549161 0.600723 O\n0.728924 0.621299 0.549231 O\n0.675837 0.251493 0.601496 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"V",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-V-Zn",
"density": 3.742148084676831,
"density_atomic": 0.08539388275213104,
"volume": 515.2593907425056,
"volume_molar": 7.052192224916386,
"formula_full": "V4 Zn4 P8 O28",
"formula_reduced": "VZnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -333.47918254,
"energy_per_atom": -7.5790723304545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.44318254,
"band_gap": 1.9877,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9994004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.858000Z",
"spacegroup": 14
}
]
}