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{
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{
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{
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"created_at": "2022-09-04T14:46:31.719458Z",
"structure_string": "Co4 O2 F6\n1.0\n4.710631 -0.133237 -0.034519\n-0.131992 4.710895 -0.034831\n-0.045751 -0.045543 6.203253\nCo O F\n4 2 6\ndirect\n0.507405 0.507414 0.753952 Co\n0.971722 0.971760 0.997432 Co\n0.039799 0.039784 0.502940 Co\n0.500824 0.500818 0.249538 Co\n0.313439 0.313438 0.517387 O\n0.674029 0.674026 0.983729 O\n0.283414 0.283453 0.996845 F\n0.719324 0.719289 0.502794 F\n0.191587 0.804816 0.258067 F\n0.192611 0.801019 0.739619 F\n0.804834 0.191594 0.258076 F\n0.801012 0.192589 0.739621 F\n",
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{
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"structure_string": "Co4 O1 F11\n1.0\n5.076306 0.000000 0.000000\n-0.106165 5.289635 0.000000\n-0.040592 -0.508393 7.359316\nCo O F\n4 1 11\ndirect\n0.511104 0.503408 0.998013 Co\n0.994357 0.984548 0.995111 Co\n0.500336 0.499311 0.498562 Co\n0.999889 0.999800 0.498352 Co\n0.781236 0.702747 0.957987 O\n0.693054 0.193448 0.941142 F\n0.114218 0.995939 0.747523 F\n0.685679 0.804416 0.559192 F\n0.385120 0.500184 0.751389 F\n0.811466 0.305872 0.557240 F\n0.189048 0.693746 0.443005 F\n0.620149 0.500856 0.248570 F\n0.316552 0.194262 0.443030 F\n0.888190 0.006391 0.252978 F\n0.305201 0.805247 0.057355 F\n0.204402 0.309825 0.050550 F\n",
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{
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{
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"structure_string": "Co4 Ni8 O16\n1.0\n5.876057 0.000000 0.000000\n0.000000 5.040460 0.000000\n0.000000 4.690699 9.497526\nCo Ni O\n4 8 16\ndirect\n0.357289 0.205500 0.028527 Co\n0.857289 0.794500 0.471473 Co\n0.142711 0.205500 0.528527 Co\n0.642711 0.794500 0.971473 Co\n0.369732 0.781997 0.470416 Ni\n0.880202 0.492153 0.751793 Ni\n0.869732 0.218003 0.029584 Ni\n0.380202 0.507847 0.748207 Ni\n0.619798 0.492153 0.251793 Ni\n0.130268 0.781997 0.970416 Ni\n0.119798 0.507847 0.248207 Ni\n0.630268 0.218003 0.529584 Ni\n0.632871 0.050817 0.375401 O\n0.378100 0.476666 0.113075 O\n0.132684 0.497541 0.887268 O\n0.110774 0.062717 0.384733 O\n0.610774 0.937283 0.115267 O\n0.632684 0.502459 0.612732 O\n0.878100 0.523334 0.386925 O\n0.132871 0.949183 0.124599 O\n0.867129 0.050817 0.875401 O\n0.121900 0.476666 0.613075 O\n0.367316 0.497541 0.387268 O\n0.389226 0.062717 0.884733 O\n0.889226 0.937283 0.615267 O\n0.867316 0.502459 0.112732 O\n0.621900 0.523334 0.886925 O\n0.367129 0.949183 0.624599 O\n",
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{
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"structure_string": "Co4 Ni4 Te10\n1.0\n6.630959 0.000000 0.000000\n3.176113 5.828576 0.000000\n1.991872 1.176385 9.149758\nCo Ni Te\n4 4 10\ndirect\n0.396936 0.403904 0.193879 Co\n0.808055 0.799896 0.398822 Co\n0.191945 0.200104 0.601178 Co\n0.603064 0.596096 0.806121 Co\n0.804649 0.813895 0.897141 Ni\n0.195351 0.186105 0.102859 Ni\n0.593882 0.601438 0.306848 Ni\n0.406118 0.398562 0.693152 Ni\n0.561275 0.226129 0.445986 Te\n0.962665 0.628633 0.646814 Te\n0.365875 0.029542 0.849674 Te\n0.764321 0.437398 0.052362 Te\n0.165035 0.826138 0.251816 Te\n0.037335 0.371367 0.353186 Te\n0.438725 0.773871 0.554014 Te\n0.834965 0.173862 0.748184 Te\n0.235679 0.562602 0.947638 Te\n0.634125 0.970458 0.150326 Te\n",
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{
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"structure_string": "Co4 Ni4 H48 C16 N16 O24\n1.0\n6.941817 0.000000 0.000000\n0.000000 13.131971 0.000000\n0.000000 0.000000 14.797898\nCo Ni H C N O\n4 4 48 16 16 24\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.503154 0.055469 0.750000 Ni\n0.996846 0.555469 0.750000 Ni\n0.496846 0.944531 0.250000 Ni\n0.003154 0.444531 0.250000 Ni\n0.028673 0.789388 0.525076 H\n0.471327 0.289388 0.974924 H\n0.971327 0.210612 0.025076 H\n0.528673 0.710612 0.474924 H\n0.971327 0.210612 0.474924 H\n0.528673 0.710612 0.025076 H\n0.028673 0.789388 0.974924 H\n0.471327 0.289388 0.525076 H\n0.311254 0.272251 0.750000 H\n0.188746 0.772251 0.750000 H\n0.688746 0.727749 0.250000 H\n0.811254 0.227749 0.250000 H\n0.918110 0.673324 0.419336 H\n0.581890 0.173324 0.080664 H\n0.081890 0.326676 0.919336 H\n0.418110 0.826676 0.580664 H\n0.081890 0.326676 0.580664 H\n0.418110 0.826676 0.919336 H\n0.918110 0.673324 0.080664 H\n0.581890 0.173324 0.419336 H\n0.859639 0.832046 0.583978 H\n0.640361 0.332046 0.916022 H\n0.140361 0.167954 0.083978 H\n0.359639 0.667954 0.416022 H\n0.140361 0.167954 0.416022 H\n0.359639 0.667954 0.083978 H\n0.859639 0.832046 0.916022 H\n0.640361 0.332046 0.583978 H\n0.065151 0.606149 0.468884 H\n0.434849 0.106149 0.031116 H\n0.934849 0.393851 0.968884 H\n0.565151 0.893851 0.531116 H\n0.934849 0.393851 0.531116 H\n0.565151 0.893851 0.968884 H\n0.065151 0.606149 0.031116 H\n0.434849 0.106149 0.468884 H\n0.056075 0.717133 0.302336 H\n0.443925 0.217133 0.197664 H\n0.943925 0.282867 0.802336 H\n0.556075 0.782867 0.697664 H\n0.943925 0.282867 0.697664 H\n0.556075 0.782867 0.802336 H\n0.056075 0.717133 0.197664 H\n0.443925 0.217133 0.302336 H\n0.489086 0.343873 0.750000 H\n0.010914 0.843873 0.750000 H\n0.510914 0.656127 0.250000 H\n0.989086 0.156127 0.250000 H\n0.690168 0.051560 0.658069 C\n0.809832 0.551560 0.841931 C\n0.309832 0.948440 0.158069 C\n0.190168 0.448440 0.341931 C\n0.309832 0.948440 0.341931 C\n0.190168 0.448440 0.158069 C\n0.690168 0.051560 0.841931 C\n0.809832 0.551560 0.658069 C\n0.319617 0.045560 0.657034 C\n0.180383 0.545560 0.842966 C\n0.680383 0.954440 0.157034 C\n0.819617 0.454440 0.342966 C\n0.680383 0.954440 0.342966 C\n0.819617 0.454440 0.157034 C\n0.319617 0.045560 0.842966 C\n0.180383 0.545560 0.657034 C\n0.794198 0.042071 0.596216 N\n0.705802 0.542072 0.903784 N\n0.205802 0.957928 0.096216 N\n0.294198 0.457929 0.403784 N\n0.205802 0.957928 0.403784 N\n0.294198 0.457929 0.096216 N\n0.794198 0.042071 0.903784 N\n0.705802 0.542072 0.596216 N\n0.779749 0.966863 0.406112 N\n0.720251 0.466863 0.093888 N\n0.220251 0.033137 0.906112 N\n0.279749 0.533137 0.593888 N\n0.220251 0.033137 0.593888 N\n0.279749 0.533137 0.906112 N\n0.779749 0.966863 0.093888 N\n0.720251 0.466863 0.406112 N\n0.984332 0.850348 0.558068 O\n0.515668 0.350348 0.941932 O\n0.015668 0.149652 0.058068 O\n0.484332 0.649652 0.441932 O\n0.015668 0.149652 0.441932 O\n0.484332 0.649652 0.058068 O\n0.984332 0.850348 0.941932 O\n0.515668 0.350348 0.558068 O\n0.048315 0.674753 0.444255 O\n0.451685 0.174753 0.055745 O\n0.951685 0.325247 0.944255 O\n0.548315 0.825247 0.555745 O\n0.951685 0.325247 0.555745 O\n0.548315 0.825247 0.944255 O\n0.048315 0.674753 0.055745 O\n0.451685 0.174753 0.444255 O\n0.453153 0.272128 0.750000 O\n0.046847 0.772128 0.750000 O\n0.546847 0.727872 0.250000 O\n0.953153 0.227872 0.250000 O\n0.971473 0.724322 0.250000 O\n0.528527 0.224322 0.250000 O\n0.028527 0.275678 0.750000 O\n0.471473 0.775678 0.750000 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
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"H",
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],
"chemical_system": "C-Co-H-N-Ni-O",
"density": 1.6238304014338907,
"density_atomic": 0.08302615341242744,
"volume": 1348.972527290849,
"volume_molar": 7.253305750641459,
"formula_full": "Co4 Ni4 H48 C16 N16 O24",
"formula_reduced": "CoNiH12C4(N2O3)2",
"formula_anonymous": "ABC4D4E6F12",
"energy": -685.27432677,
"energy_per_atom": -6.118520774732143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -646.29432677,
"band_gap": 2.2588,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0656333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.999000Z",
"spacegroup": 62
},
{
"id": "mp-22658",
"created_at": "2022-09-04T14:44:29.200555Z",
"structure_string": "Co4 Ni2 S8\n1.0\n0.000000 4.662653 4.662653\n4.662653 0.000000 4.662653\n4.662653 4.662653 0.000000\nCo Ni S\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Ni\n0.365788 0.365788 0.365788 S\n0.347363 0.884212 0.884212 S\n0.884212 0.884212 0.347363 S\n0.884212 0.347363 0.884212 S\n0.365788 0.365788 0.902637 S\n0.365788 0.902637 0.365788 S\n0.884212 0.884212 0.884212 S\n0.902637 0.365788 0.365788 S\n",
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"elements": [
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],
"chemical_system": "Co-Ni-S",
"density": 4.993361048099798,
"density_atomic": 0.06905557600208614,
"volume": 202.73525775206141,
"volume_molar": 8.720716137127106,
"formula_full": "Co4 Ni2 S8",
"formula_reduced": "Co2NiS4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:39.071000Z",
"spacegroup": 227
}
]
}