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{
"id": "mp-1202834",
"created_at": "2022-09-04T14:44:14.620176Z",
"structure_string": "Zn8 H72 Cl16 O36\n1.0\n7.155754 0.000000 0.000000\n0.000000 12.966756 0.000000\n0.000000 0.000000 18.490286\nZn H Cl O\n8 72 16 36\ndirect\n0.229691 0.507586 0.937566 Zn\n0.270309 0.492414 0.437566 Zn\n0.729691 0.992414 0.062434 Zn\n0.770309 0.007586 0.562434 Zn\n0.682979 0.535277 0.182562 Zn\n0.817021 0.464723 0.682562 Zn\n0.182979 0.964723 0.817438 Zn\n0.317021 0.035277 0.317438 Zn\n0.892281 0.494313 0.874141 H\n0.607719 0.505687 0.374141 H\n0.392281 0.005687 0.125859 H\n0.107719 0.994313 0.625859 H\n0.253933 0.259776 0.110811 H\n0.246067 0.740224 0.610811 H\n0.753933 0.240224 0.889189 H\n0.746067 0.759776 0.389189 H\n0.319540 0.313069 0.986493 H\n0.180460 0.686931 0.486493 H\n0.819540 0.186931 0.013507 H\n0.680460 0.813069 0.513507 H\n0.176446 0.702605 0.982245 H\n0.323554 0.297395 0.482245 H\n0.676446 0.797395 0.017755 H\n0.823554 0.202605 0.517755 H\n0.227210 0.521899 0.088172 H\n0.272790 0.478101 0.588172 H\n0.727210 0.978101 0.911828 H\n0.772790 0.021899 0.411828 H\n0.236949 0.489247 0.789820 H\n0.263051 0.510753 0.289820 H\n0.736949 0.010753 0.210180 H\n0.763051 0.989247 0.710180 H\n0.432455 0.533278 0.816400 H\n0.067545 0.466722 0.316400 H\n0.932455 0.966722 0.183600 H\n0.567545 0.033278 0.683600 H\n0.571226 0.509702 0.997831 H\n0.928774 0.490298 0.497831 H\n0.071226 0.990298 0.002169 H\n0.428774 0.009702 0.502169 H\n0.191100 0.706441 0.897522 H\n0.308900 0.293559 0.397522 H\n0.691100 0.793559 0.102478 H\n0.808900 0.206441 0.602478 H\n0.574825 0.613907 0.952150 H\n0.925175 0.386093 0.452150 H\n0.074825 0.886093 0.047850 H\n0.425175 0.113907 0.547850 H\n0.930858 0.388529 0.915916 H\n0.569142 0.611471 0.415916 H\n0.430858 0.111471 0.084084 H\n0.069142 0.888529 0.584084 H\n0.027003 0.484696 0.059703 H\n0.472997 0.515304 0.559703 H\n0.527003 0.015304 0.940297 H\n0.972997 0.984696 0.440297 H\n0.381457 0.318299 0.902834 H\n0.118543 0.681701 0.402834 H\n0.881457 0.181701 0.097166 H\n0.618543 0.818299 0.597166 H\n0.212052 0.737119 0.103832 H\n0.287948 0.262881 0.603832 H\n0.712052 0.762881 0.896168 H\n0.787948 0.237119 0.396168 H\n0.948945 0.723350 0.286753 H\n0.551055 0.276650 0.786753 H\n0.448945 0.776650 0.713247 H\n0.051055 0.223350 0.213247 H\n0.461273 0.293208 0.094385 H\n0.038727 0.706792 0.594385 H\n0.961273 0.206792 0.905615 H\n0.538727 0.793208 0.405615 H\n0.366069 0.796285 0.061193 H\n0.133931 0.203715 0.561193 H\n0.866069 0.703715 0.938807 H\n0.633931 0.296285 0.438807 H\n0.046734 0.814056 0.326157 H\n0.453266 0.185944 0.826157 H\n0.546734 0.685944 0.673843 H\n0.953266 0.314056 0.173843 H\n0.722392 0.424797 0.085879 Cl\n0.777608 0.575203 0.585879 Cl\n0.222392 0.075203 0.914121 Cl\n0.277608 0.924797 0.414121 Cl\n0.773671 0.442254 0.282198 Cl\n0.726329 0.557746 0.782198 Cl\n0.273671 0.057746 0.717802 Cl\n0.226329 0.942254 0.217802 Cl\n0.377264 0.583512 0.189135 Cl\n0.122736 0.416488 0.689135 Cl\n0.877264 0.916488 0.810865 Cl\n0.622736 0.083512 0.310865 Cl\n0.869628 0.676416 0.167357 Cl\n0.630372 0.323584 0.667357 Cl\n0.369628 0.823584 0.832643 Cl\n0.130372 0.176416 0.332643 Cl\n0.299978 0.525482 0.829803 O\n0.200022 0.474518 0.329803 O\n0.799978 0.974518 0.170197 O\n0.700022 0.025482 0.670197 O\n0.957094 0.463547 0.915965 O\n0.542906 0.536453 0.415965 O\n0.457094 0.036453 0.084035 O\n0.042906 0.963547 0.584035 O\n0.308107 0.352400 0.941035 O\n0.191893 0.647600 0.441035 O\n0.808107 0.147600 0.058965 O\n0.691893 0.852400 0.558965 O\n0.130775 0.667945 0.937302 O\n0.369225 0.332055 0.437302 O\n0.630775 0.832055 0.062698 O\n0.869225 0.167945 0.562698 O\n0.233066 0.775777 0.059123 O\n0.266934 0.224223 0.559123 O\n0.733066 0.724223 0.940877 O\n0.766934 0.275777 0.440877 O\n0.972773 0.751987 0.335299 O\n0.527227 0.248013 0.835299 O\n0.472773 0.748013 0.664701 O\n0.027227 0.251987 0.164701 O\n0.360401 0.247570 0.077890 O\n0.139599 0.752430 0.577890 O\n0.860401 0.252430 0.922110 O\n0.639599 0.747570 0.422110 O\n0.494695 0.556200 0.968133 O\n0.005305 0.443800 0.468133 O\n0.994695 0.943800 0.031867 O\n0.505305 0.056200 0.531867 O\n0.159017 0.492685 0.046879 O\n0.340983 0.507315 0.546879 O\n0.659017 0.007315 0.953121 O\n0.840983 0.992685 0.453121 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Zn",
"density": 1.683200344668832,
"density_atomic": 0.07693847286718028,
"volume": 1715.6566160063123,
"volume_molar": 7.827216391981273,
"formula_full": "Zn8 H72 Cl16 O36",
"formula_reduced": "Zn2H18Cl4O9",
"formula_anonymous": "A2B4C9D18",
"energy": -635.28848268,
"energy_per_atom": -4.812791535454545,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -600.73248268,
"band_gap": 4.4922,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012799,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.018000Z",
"spacegroup": 19
},
{
"id": "mp-569117",
"created_at": "2022-09-04T14:44:14.639226Z",
"structure_string": "Cs1 Li2 Cl3\n1.0\n-2.279091 2.652758 6.285958\n2.279091 -2.652758 6.285958\n2.279091 2.652758 -6.285958\nCs Li Cl\n1 2 3\ndirect\n0.500000 0.500000 0.000000 Cs\n0.808962 0.808962 0.000000 Li\n0.191038 0.191038 0.000000 Li\n0.268451 0.768451 0.500000 Cl\n0.731549 0.231549 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 6,
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"elements": [
"Cs",
"Li",
"Cl"
],
"chemical_system": "Cl-Cs-Li",
"density": 2.76522310409368,
"density_atomic": 0.039469396421931945,
"volume": 152.0165126382825,
"volume_molar": 15.25774728253427,
"formula_full": "Cs1 Li2 Cl3",
"formula_reduced": "CsLi2Cl3",
"formula_anonymous": "AB2C3",
"energy": -23.22866598,
"energy_per_atom": -3.8714443299999997,
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"updated_at": "2021-11-28T01:36:34.008000Z",
"spacegroup": 71
},
{
"id": "mp-885521",
"created_at": "2022-09-04T14:44:14.567673Z",
"structure_string": "Fe6 Co3 O18\n1.0\n4.192275 -7.261234 0.000000\n4.192275 7.261234 0.000000\n0.000000 0.000000 4.414123\nFe Co O\n6 3 18\ndirect\n0.000000 0.643467 0.000000 Fe\n0.000000 0.311471 0.500000 Fe\n0.356533 0.356533 0.000000 Fe\n0.311471 0.000000 0.500000 Fe\n0.688529 0.688529 0.500000 Fe\n0.643467 0.000000 0.000000 Fe\n0.333333 0.666667 0.504395 Co\n0.000000 0.000000 0.000000 Co\n0.666667 0.333333 0.495605 Co\n0.095987 0.882717 0.773540 O\n0.223750 0.773364 0.271589 O\n0.118329 0.542249 0.735035 O\n0.423920 0.881671 0.735035 O\n0.226636 0.450386 0.271589 O\n0.117283 0.213271 0.773540 O\n0.549614 0.776250 0.271589 O\n0.213271 0.117283 0.226460 O\n0.457751 0.576080 0.735035 O\n0.786729 0.904013 0.773540 O\n0.450386 0.226636 0.728411 O\n0.576080 0.457751 0.264965 O\n0.542249 0.118329 0.264965 O\n0.776250 0.549614 0.728411 O\n0.904013 0.786729 0.226460 O\n0.773364 0.223750 0.728411 O\n0.881671 0.423920 0.264965 O\n0.882717 0.095987 0.226460 O\n",
"nsites": 27,
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"elements": [
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"Co",
"O"
],
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"density": 4.942285100310978,
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"volume": 268.7414289742486,
"volume_molar": 5.994069308616547,
"formula_full": "Fe6 Co3 O18",
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"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:36:30.743000Z",
"spacegroup": 150
},
{
"id": "mp-1209388",
"created_at": "2022-09-04T14:44:14.575035Z",
"structure_string": "Sc8 In4 Au8\n1.0\n7.738096 0.000000 0.000000\n0.000000 7.738096 0.000000\n0.000000 0.000000 6.916036\nSc In Au\n8 4 8\ndirect\n0.154587 0.154587 0.000000 Sc\n0.845413 0.845413 0.000000 Sc\n0.654587 0.345413 0.500000 Sc\n0.345413 0.654587 0.500000 Sc\n0.680258 0.319742 0.000000 Sc\n0.319742 0.680258 0.000000 Sc\n0.819742 0.819742 0.500000 Sc\n0.180258 0.180258 0.500000 Sc\n0.500000 0.000000 0.250000 In\n0.500000 0.000000 0.750000 In\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.369424 0.369424 0.224733 Au\n0.630576 0.630576 0.775267 Au\n0.630576 0.630576 0.224733 Au\n0.869424 0.130576 0.724733 Au\n0.869424 0.130576 0.275267 Au\n0.369424 0.369424 0.775267 Au\n0.130576 0.869424 0.275267 Au\n0.130576 0.869424 0.724733 Au\n",
"nsites": 20,
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"elements": [
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"density": 9.60209518906909,
"density_atomic": 0.04829526169975087,
"volume": 414.11930065394324,
"volume_molar": 12.469423599854032,
"formula_full": "Sc8 In4 Au8",
"formula_reduced": "Sc2InAu2",
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"energy": -102.57850327,
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"updated_at": "2021-11-28T01:36:33.436000Z",
"spacegroup": 136
},
{
"id": "mp-1185477",
"created_at": "2022-09-04T14:44:14.582708Z",
"structure_string": "Li2 Te6\n1.0\n3.091266 -5.354229 0.000000\n3.091266 5.354229 0.000000\n0.000000 0.000000 7.703843\nLi Te\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.833065 0.166935 0.750000 Te\n0.333871 0.166935 0.750000 Te\n0.833065 0.666129 0.750000 Te\n0.166935 0.833065 0.250000 Te\n0.666129 0.833065 0.250000 Te\n0.166935 0.333871 0.250000 Te\n",
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"density": 5.0755656536630855,
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"volume": 255.01794303012284,
"volume_molar": 19.196924365663257,
"formula_full": "Li2 Te6",
"formula_reduced": "LiTe3",
"formula_anonymous": "AB3",
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"spacegroup": 194
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{
"id": "mp-1192681",
"created_at": "2022-09-04T14:44:14.591636Z",
"structure_string": "Li2 Tc2 H12 O14\n1.0\n7.952062 0.000000 0.000000\n-3.976031 6.886687 0.000000\n0.000000 0.000000 5.756327\nLi Tc H O\n2 2 12 14\ndirect\n0.000000 0.000000 0.105695 Li\n0.000000 0.000000 0.605695 Li\n0.666667 0.333333 0.405331 Tc\n0.333333 0.666667 0.905331 Tc\n0.260705 0.325345 0.348615 H\n0.064640 0.739295 0.348615 H\n0.674655 0.935360 0.348615 H\n0.064640 0.325345 0.348615 H\n0.674655 0.739295 0.348615 H\n0.260705 0.935360 0.348615 H\n0.739295 0.674655 0.848615 H\n0.935360 0.260705 0.848615 H\n0.325345 0.064640 0.848615 H\n0.935360 0.674655 0.848615 H\n0.325345 0.260705 0.848615 H\n0.739295 0.064640 0.848615 H\n0.666667 0.333333 0.705477 O\n0.333333 0.666667 0.205477 O\n0.546573 0.093146 0.307597 O\n0.546573 0.453427 0.307597 O\n0.906854 0.453427 0.307597 O\n0.453427 0.906854 0.807597 O\n0.453427 0.546573 0.807597 O\n0.093146 0.546573 0.807597 O\n0.119086 0.238172 0.355606 O\n0.119086 0.880914 0.355606 O\n0.761828 0.880914 0.355606 O\n0.880914 0.761828 0.855606 O\n0.880914 0.119086 0.855606 O\n0.238172 0.119086 0.855606 O\n",
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"elements": [
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"volume": 315.2358192832806,
"volume_molar": 6.327981587726128,
"formula_full": "Li2 Tc2 H12 O14",
"formula_reduced": "LiTcH6O7",
"formula_anonymous": "ABC6D7",
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"updated_at": "2021-11-28T01:36:25.406000Z",
"spacegroup": 186
},
{
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