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{
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{
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{
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"structure_string": "Zr4 Ge1 Sb7\n1.0\n3.993101 0.000000 0.000000\n0.000000 7.380833 0.000000\n0.000000 0.075907 9.682447\nZr Ge Sb\n4 1 7\ndirect\n0.000000 0.758408 0.660503 Zr\n0.000000 0.263592 0.831710 Zr\n0.500000 0.241848 0.341381 Zr\n0.500000 0.739902 0.165190 Zr\n0.000000 0.368079 0.545613 Ge\n0.000000 0.432744 0.149603 Sb\n0.000000 0.930963 0.354829 Sb\n0.500000 0.568194 0.849830 Sb\n0.500000 0.079322 0.641277 Sb\n0.000000 0.868599 0.953214 Sb\n0.500000 0.614171 0.460848 Sb\n0.500000 0.134178 0.046002 Sb\n",
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{
"id": "mp-1025513",
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"structure_string": "Zr4 Ge4\n1.0\n3.934538 0.000000 0.000000\n0.000000 5.437467 0.000000\n0.000000 0.000000 7.120695\nZr Ge\n4 4\ndirect\n0.250000 0.630714 0.176207 Zr\n0.750000 0.369286 0.823793 Zr\n0.750000 0.130714 0.323793 Zr\n0.250000 0.869286 0.676207 Zr\n0.250000 0.152441 0.048692 Ge\n0.750000 0.847559 0.951308 Ge\n0.750000 0.652441 0.451308 Ge\n0.250000 0.347559 0.548692 Ge\n",
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{
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"structure_string": "Zr4 Ge4 As4\n1.0\n3.640719 0.000000 0.000000\n0.000000 6.738940 0.000000\n0.000000 0.000000 9.439070\nZr Ge As\n4 4 4\ndirect\n0.250000 0.725499 0.837577 Zr\n0.750000 0.274501 0.162423 Zr\n0.750000 0.774501 0.337577 Zr\n0.250000 0.225499 0.662423 Zr\n0.250000 0.622788 0.544167 Ge\n0.750000 0.377212 0.455833 Ge\n0.750000 0.877212 0.044167 Ge\n0.250000 0.122788 0.955833 Ge\n0.250000 0.602513 0.145612 As\n0.750000 0.397487 0.854388 As\n0.750000 0.897487 0.645612 As\n0.250000 0.102513 0.354388 As\n",
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{
"id": "mp-1095472",
"created_at": "2022-09-04T14:44:44.285559Z",
"structure_string": "Zr4 Ge4 Ir4\n1.0\n4.078457 0.000000 0.000000\n0.000000 6.625806 0.000000\n0.000000 0.000000 7.603234\nZr Ge Ir\n4 4 4\ndirect\n0.250000 0.021514 0.814259 Zr\n0.250000 0.521514 0.685741 Zr\n0.750000 0.978486 0.185741 Zr\n0.750000 0.478486 0.314259 Zr\n0.250000 0.769753 0.379552 Ge\n0.250000 0.269753 0.120448 Ge\n0.750000 0.230247 0.620448 Ge\n0.750000 0.730247 0.879552 Ge\n0.250000 0.151951 0.438029 Ir\n0.250000 0.651951 0.061971 Ir\n0.750000 0.848049 0.561971 Ir\n0.750000 0.348049 0.938029 Ir\n",
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{
"id": "mp-1102693",
"created_at": "2022-09-04T14:39:32.683174Z",
"structure_string": "Zr4 Ge4 Mo4\n1.0\n0.000000 0.000000 3.595907\n7.072102 0.000000 0.000000\n0.000000 8.359238 0.000000\nZr Ge Mo\n4 4 4\ndirect\n0.250000 0.546557 0.832255 Zr\n0.250000 0.046557 0.667745 Zr\n0.750000 0.453443 0.167745 Zr\n0.750000 0.953443 0.332255 Zr\n0.250000 0.752447 0.139544 Ge\n0.250000 0.252447 0.360456 Ge\n0.750000 0.247553 0.860456 Ge\n0.750000 0.747553 0.639544 Ge\n0.250000 0.628073 0.439965 Mo\n0.250000 0.128073 0.060035 Mo\n0.750000 0.371927 0.560035 Mo\n0.750000 0.871927 0.939965 Mo\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:08.608865Z",
"structure_string": "Zr4 H108 C32 N8 Cl20 O8\n1.0\n7.316827 0.000000 0.000000\n0.000000 14.713841 0.000000\n0.000000 0.000000 19.749574\nZr H C N Cl O\n4 108 32 8 20 8\ndirect\n0.724354 0.025763 0.351782 Zr\n0.775646 0.974237 0.851782 Zr\n0.224354 0.474237 0.648218 Zr\n0.275646 0.525763 0.148218 Zr\n0.942569 0.969803 0.468975 H\n0.557431 0.030197 0.968975 H\n0.442569 0.530197 0.531025 H\n0.057431 0.469803 0.031025 H\n0.791402 0.134930 0.101822 H\n0.708598 0.865070 0.601822 H\n0.291402 0.365070 0.898178 H\n0.208598 0.634930 0.398178 H\n0.442439 0.434687 0.404618 H\n0.057561 0.565313 0.904618 H\n0.942439 0.065313 0.595382 H\n0.557561 0.934687 0.095382 H\n0.066807 0.070890 0.138680 H\n0.433193 0.929110 0.638680 H\n0.566807 0.429110 0.861320 H\n0.933193 0.570890 0.361320 H\n0.192962 0.167342 0.107693 H\n0.307038 0.832658 0.607693 H\n0.692962 0.332658 0.892307 H\n0.807038 0.667342 0.392307 H\n0.078062 0.092525 0.049585 H\n0.421938 0.907475 0.549585 H\n0.578062 0.407475 0.950415 H\n0.921938 0.592525 0.450415 H\n0.947172 0.186120 0.211372 H\n0.552828 0.813880 0.711372 H\n0.447172 0.313880 0.788628 H\n0.052828 0.686120 0.288628 H\n0.751628 0.247670 0.180626 H\n0.748372 0.752330 0.680626 H\n0.251628 0.252330 0.819374 H\n0.248372 0.747670 0.319374 H\n0.979029 0.291661 0.167253 H\n0.520971 0.708339 0.667253 H\n0.479029 0.208339 0.832747 H\n0.020971 0.791661 0.332747 H\n0.754428 0.280618 0.052427 H\n0.745572 0.719382 0.552427 H\n0.254428 0.219382 0.947573 H\n0.245572 0.780618 0.447573 H\n0.882775 0.204116 0.999188 H\n0.617225 0.795884 0.499188 H\n0.382775 0.295884 0.000812 H\n0.117225 0.704116 0.500812 H\n0.998099 0.291468 0.046595 H\n0.501901 0.708532 0.546595 H\n0.498099 0.208532 0.953405 H\n0.001901 0.791468 0.453405 H\n0.188723 0.944773 0.361583 H\n0.311277 0.055227 0.861583 H\n0.688723 0.555227 0.638417 H\n0.811277 0.444773 0.138417 H\n0.232970 0.960172 0.450253 H\n0.267030 0.039828 0.950253 H\n0.732970 0.539828 0.549747 H\n0.767030 0.460172 0.049747 H\n0.197719 0.056578 0.396726 H\n0.302281 0.943422 0.896726 H\n0.697719 0.443422 0.603274 H\n0.802281 0.556578 0.103274 H\n0.252199 0.076410 0.272369 H\n0.247801 0.923590 0.772369 H\n0.752199 0.423590 0.727631 H\n0.747801 0.576410 0.227631 H\n0.413252 0.096397 0.204942 H\n0.086748 0.903603 0.704942 H\n0.913252 0.403603 0.795058 H\n0.586748 0.596397 0.295058 H\n0.372821 0.182029 0.267453 H\n0.127179 0.817971 0.767453 H\n0.872821 0.317971 0.732547 H\n0.627179 0.682029 0.232547 H\n0.224237 0.339975 0.344476 H\n0.275763 0.660025 0.844476 H\n0.724237 0.160025 0.655524 H\n0.775763 0.839975 0.155524 H\n0.226864 0.319226 0.434028 H\n0.273136 0.680774 0.934028 H\n0.726864 0.180774 0.565972 H\n0.773136 0.819226 0.065972 H\n0.339749 0.241609 0.377618 H\n0.160251 0.758391 0.877618 H\n0.839749 0.258391 0.622382 H\n0.660251 0.741609 0.122382 H\n0.692832 0.418552 0.334222 H\n0.807168 0.581448 0.834222 H\n0.192832 0.081448 0.665778 H\n0.307168 0.918552 0.165778 H\n0.489583 0.390075 0.287782 H\n0.010417 0.609925 0.787782 H\n0.989583 0.109925 0.712218 H\n0.510417 0.890075 0.212218 H\n0.639249 0.301375 0.318812 H\n0.860751 0.698625 0.818812 H\n0.139249 0.198625 0.681188 H\n0.360751 0.801375 0.181188 H\n0.722144 0.367670 0.450291 H\n0.777856 0.632330 0.950291 H\n0.222144 0.132330 0.549709 H\n0.277856 0.867670 0.049709 H\n0.609139 0.259207 0.445562 H\n0.890861 0.740793 0.945562 H\n0.109139 0.240793 0.554438 H\n0.390861 0.759207 0.054438 H\n0.516938 0.347824 0.498403 H\n0.983062 0.652176 0.998403 H\n0.016938 0.152176 0.501597 H\n0.483062 0.847824 0.001597 H\n0.073053 0.123905 0.099772 C\n0.426947 0.876095 0.599772 C\n0.573053 0.376095 0.900228 C\n0.926947 0.623905 0.400228 C\n0.894849 0.230028 0.170933 C\n0.605151 0.769972 0.670933 C\n0.394849 0.269972 0.829067 C\n0.105151 0.730028 0.329067 C\n0.883479 0.243599 0.046381 C\n0.616521 0.756401 0.546381 C\n0.383479 0.256401 0.953619 C\n0.116521 0.743599 0.453619 C\n0.157712 0.985880 0.406359 C\n0.342288 0.014120 0.906359 C\n0.657712 0.514120 0.593641 C\n0.842288 0.485880 0.093641 C\n0.383730 0.108094 0.258915 C\n0.116270 0.891906 0.758915 C\n0.883730 0.391906 0.741085 C\n0.616270 0.608094 0.241085 C\n0.304227 0.312962 0.386808 C\n0.195773 0.687038 0.886808 C\n0.804227 0.187038 0.613192 C\n0.695773 0.812962 0.113192 C\n0.581782 0.369066 0.328640 C\n0.918218 0.630934 0.828640 C\n0.081782 0.130934 0.671360 C\n0.418218 0.869066 0.171360 C\n0.589615 0.332907 0.451146 C\n0.910385 0.667093 0.951146 C\n0.089615 0.167093 0.548854 C\n0.410385 0.832907 0.048854 C\n0.903953 0.180063 0.104918 N\n0.596047 0.819937 0.604918 N\n0.403953 0.319937 0.895082 N\n0.096047 0.680063 0.395082 N\n0.476666 0.366202 0.393285 N\n0.023334 0.633798 0.893285 N\n0.976666 0.133798 0.606715 N\n0.523334 0.866202 0.106715 N\n0.899968 0.173474 0.351681 Cl\n0.600032 0.826526 0.851681 Cl\n0.399968 0.326526 0.648319 Cl\n0.100032 0.673474 0.148319 Cl\n0.600561 0.866103 0.367058 Cl\n0.899439 0.133897 0.867058 Cl\n0.100561 0.633897 0.632942 Cl\n0.399439 0.366103 0.132942 Cl\n0.911060 0.967616 0.253895 Cl\n0.588940 0.032384 0.753895 Cl\n0.411060 0.532384 0.746105 Cl\n0.088940 0.467616 0.246105 Cl\n0.593575 0.066585 0.465650 Cl\n0.906425 0.933415 0.965650 Cl\n0.093575 0.433415 0.534350 Cl\n0.406425 0.566585 0.034350 Cl\n0.948575 0.932262 0.572347 Cl\n0.551425 0.067738 0.072347 Cl\n0.448575 0.567738 0.427653 Cl\n0.051425 0.432262 0.927653 Cl\n0.525153 0.071377 0.298247 O\n0.974847 0.928623 0.798247 O\n0.025153 0.428623 0.701753 O\n0.474847 0.571377 0.201753 O\n0.963905 0.980552 0.419756 O\n0.536095 0.019448 0.919756 O\n0.463905 0.519448 0.580244 O\n0.036095 0.480552 0.080244 O\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Zr",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Zr",
"density": 1.4113992165959828,
"density_atomic": 0.08465759516662649,
"volume": 2126.2120621985155,
"volume_molar": 7.113526846760742,
"formula_full": "Zr4 H108 C32 N8 Cl20 O8",
"formula_reduced": "ZrH27C8N2Cl5O2",
"formula_anonymous": "AB2C2D5E8F27",
"energy": -948.69481783,
"energy_per_atom": -5.270526765722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -928.03081783,
"band_gap": 3.926,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.577000Z",
"spacegroup": 19
}
]
}