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{
"id": "mp-1073876",
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{
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{
"id": "mp-1212440",
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"structure_string": "Ho6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.568300\n-4.404756 -7.629262 0.000000\n-4.404756 7.629262 0.000000\nHo Co Sn\n6 16 8\ndirect\n0.784884 0.475287 0.950574 Ho\n0.784884 0.475287 0.524713 Ho\n0.284884 0.524713 0.049426 Ho\n0.784884 0.049426 0.524713 Ho\n0.284884 0.524713 0.475287 Ho\n0.284884 0.950574 0.475287 Ho\n0.628429 0.666667 0.333333 Co\n0.128429 0.333333 0.666667 Co\n0.754962 0.099007 0.198014 Co\n0.754962 0.099007 0.900993 Co\n0.254962 0.900993 0.801986 Co\n0.754962 0.801986 0.900993 Co\n0.254962 0.900993 0.099007 Co\n0.254962 0.198014 0.099007 Co\n0.941304 0.839603 0.679206 Co\n0.941304 0.839603 0.160397 Co\n0.441304 0.160397 0.320794 Co\n0.941304 0.320794 0.160397 Co\n0.441304 0.160397 0.839603 Co\n0.441304 0.679206 0.839603 Co\n0.996572 0.000000 0.000000 Co\n0.496572 0.000000 0.000000 Co\n0.978686 0.666667 0.333333 Sn\n0.478686 0.333333 0.666667 Sn\n0.572654 0.829053 0.658106 Sn\n0.572654 0.829053 0.170947 Sn\n0.072654 0.170947 0.341894 Sn\n0.572654 0.341894 0.170947 Sn\n0.072654 0.170947 0.829053 Sn\n0.072654 0.658106 0.829053 Sn\n",
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"formula_full": "Ho6 Co16 Sn8",
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{
"id": "mp-22879",
"created_at": "2022-09-04T14:39:07.876516Z",
"structure_string": "Pu1 Bi1\n1.0\n0.000000 3.219557 3.219557\n3.219557 0.000000 3.219557\n3.219557 3.219557 0.000000\nPu Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Bi\n",
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"formula_full": "Pu1 Bi1",
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"updated_at": "2021-11-28T01:34:32.518000Z",
"spacegroup": 225
},
{
"id": "mp-1225811",
"created_at": "2022-09-04T14:39:07.881412Z",
"structure_string": "Cu2 S1\n1.0\n-3.061523 0.130361 -2.736761\n3.061523 -2.736761 0.130361\n-3.061523 -2.736761 0.130361\nCu S\n2 1\ndirect\n0.613399 0.290688 0.095913 Cu\n0.613399 0.709312 0.677289 Cu\n0.941602 0.000000 0.058398 S\n",
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"formula_full": "Cu2 S1",
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{
"id": "mp-1046613",
"created_at": "2022-09-04T14:39:07.892609Z",
"structure_string": "Sr3 Cr2 S2 O5\n1.0\n4.020657 0.000000 0.000000\n0.000000 4.020657 0.000000\n-2.010329 -2.010329 11.382364\nSr Cr S O\n3 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.661419 0.661419 0.322837 Sr\n0.338581 0.338581 0.677163 Sr\n0.084325 0.084325 0.168650 Cr\n0.915675 0.915675 0.831350 Cr\n0.193947 0.193947 0.387893 S\n0.806053 0.806053 0.612107 S\n0.085016 0.585016 0.170033 O\n0.585016 0.085016 0.170033 O\n0.914984 0.414984 0.829967 O\n0.414984 0.914984 0.829967 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-865951",
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"structure_string": "Ac2 Ir1 Au1\n1.0\n0.000000 3.808107 3.808107\n3.808107 0.000000 3.808107\n3.808107 3.808107 0.000000\nAc Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
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{
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"structure_string": "Ce6 Sn26 Rh8\n1.0\n9.783711 0.000000 0.000000\n0.000000 9.783711 0.000000\n0.000000 0.000000 9.783711\nCe Sn Rh\n6 26 8\ndirect\n0.500000 0.000000 0.750000 Ce\n0.000000 0.250000 0.500000 Ce\n0.750000 0.500000 0.000000 Ce\n0.500000 0.000000 0.250000 Ce\n0.000000 0.750000 0.500000 Ce\n0.250000 0.500000 0.000000 Ce\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.651642 0.191717 0.500000 Sn\n0.808283 0.500000 0.651642 Sn\n0.500000 0.348358 0.808283 Sn\n0.348358 0.808283 0.500000 Sn\n0.191717 0.500000 0.348358 Sn\n0.500000 0.651642 0.191717 Sn\n0.651642 0.808283 0.500000 Sn\n0.808283 0.500000 0.348358 Sn\n0.348358 0.191717 0.500000 Sn\n0.191717 0.500000 0.651642 Sn\n0.500000 0.651642 0.808283 Sn\n0.500000 0.348358 0.191717 Sn\n0.151642 0.000000 0.691717 Sn\n0.308283 0.151642 0.000000 Sn\n0.000000 0.308283 0.848358 Sn\n0.848358 0.000000 0.308283 Sn\n0.691717 0.848358 0.000000 Sn\n0.000000 0.691717 0.151642 Sn\n0.151642 0.000000 0.308283 Sn\n0.308283 0.848358 0.000000 Sn\n0.848358 0.000000 0.691717 Sn\n0.691717 0.151642 0.000000 Sn\n0.000000 0.308283 0.151642 Sn\n0.000000 0.691717 0.848358 Sn\n0.750000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "K4 H4 I8 O24\n1.0\n7.538554 0.000000 0.000000\n0.000000 8.719334 0.000000\n0.000000 4.012627 9.909809\nK H I O\n4 4 8 24\ndirect\n0.752455 0.839956 0.798323 K\n0.747545 0.339956 0.798323 K\n0.252455 0.660044 0.201677 K\n0.247545 0.160044 0.201677 K\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.302931 0.572754 0.873867 I\n0.197069 0.072754 0.873867 I\n0.065260 0.795521 0.506054 I\n0.565260 0.704479 0.493946 I\n0.434740 0.295521 0.506054 I\n0.934740 0.204479 0.493946 I\n0.802931 0.927246 0.126133 I\n0.697069 0.427246 0.126133 I\n0.452594 0.685324 0.941839 O\n0.842634 0.511931 0.971850 O\n0.047406 0.185324 0.941839 O\n0.153206 0.734307 0.770099 O\n0.657366 0.011931 0.971850 O\n0.543075 0.649833 0.676235 O\n0.346794 0.234307 0.770099 O\n0.858217 0.885799 0.539869 O\n0.971460 0.580097 0.569595 O\n0.956925 0.149833 0.676235 O\n0.471460 0.919903 0.430405 O\n0.641783 0.385799 0.539869 O\n0.358217 0.614201 0.460131 O\n0.528540 0.080097 0.569595 O\n0.043075 0.850167 0.323765 O\n0.028540 0.419903 0.430405 O\n0.141783 0.114201 0.460131 O\n0.653206 0.765693 0.229901 O\n0.456925 0.350167 0.323765 O\n0.342634 0.988069 0.028150 O\n0.846794 0.265693 0.229901 O\n0.952594 0.814676 0.058161 O\n0.157366 0.488069 0.028150 O\n0.547406 0.314676 0.058161 O\n",
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{
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{
"id": "mp-1219677",
"created_at": "2022-09-04T14:39:07.671612Z",
"structure_string": "Si18 C20 N2 O36\n1.0\n6.647233 8.471366 0.000000\n-6.647233 8.471366 0.000000\n0.000000 3.267368 10.220427\nSi C N O\n18 20 2 36\ndirect\n0.739412 0.500360 0.260306 Si\n0.259526 0.739973 0.499992 Si\n0.499663 0.260061 0.739869 Si\n0.500360 0.739412 0.260306 Si\n0.260061 0.499663 0.739869 Si\n0.739973 0.259526 0.499992 Si\n0.930162 0.698032 0.164516 Si\n0.163619 0.931012 0.698141 Si\n0.697964 0.164592 0.930852 Si\n0.698032 0.930162 0.164516 Si\n0.164592 0.697964 0.930852 Si\n0.931012 0.163619 0.698141 Si\n0.069788 0.301295 0.836510 Si\n0.835646 0.068810 0.302178 Si\n0.302259 0.835024 0.069553 Si\n0.301295 0.069788 0.836510 Si\n0.835024 0.302259 0.069553 Si\n0.068810 0.835646 0.302178 Si\n0.761242 0.761242 0.797282 C\n0.240594 0.240594 0.200298 C\n0.847597 0.743065 0.671882 C\n0.743065 0.847597 0.671882 C\n0.686259 0.686259 0.885097 C\n0.149174 0.261883 0.325816 C\n0.261883 0.149174 0.325816 C\n0.317197 0.317197 0.113434 C\n0.853522 0.614467 0.630893 C\n0.614467 0.853522 0.630893 C\n0.634074 0.634074 0.799850 C\n0.178180 0.366895 0.365963 C\n0.366895 0.178180 0.365963 C\n0.365108 0.365108 0.193151 C\n0.712650 0.591145 0.679714 C\n0.627920 0.627920 0.583500 C\n0.591145 0.712650 0.679714 C\n0.275401 0.434398 0.301700 C\n0.322698 0.322698 0.412267 C\n0.434398 0.275401 0.301700 C\n0.943487 0.543915 0.568524 N\n0.543915 0.943487 0.568524 N\n0.039823 0.657419 0.039850 O\n0.038421 0.038421 0.657083 O\n0.657419 0.039823 0.039850 O\n0.959883 0.342671 0.960469 O\n0.960387 0.960387 0.342437 O\n0.342671 0.959883 0.960469 O\n0.738135 0.396120 0.396754 O\n0.396120 0.738135 0.396754 O\n0.398070 0.398070 0.737317 O\n0.262311 0.601651 0.601719 O\n0.601651 0.262311 0.601719 O\n0.601559 0.601559 0.261255 O\n0.998869 0.732787 0.268148 O\n0.265123 0.001603 0.733408 O\n0.731284 0.269060 0.999606 O\n0.732787 0.998869 0.268148 O\n0.269060 0.731284 0.999606 O\n0.001603 0.265123 0.733408 O\n0.859332 0.576147 0.237816 O\n0.238483 0.858284 0.577716 O\n0.577003 0.238581 0.858812 O\n0.576147 0.859332 0.237816 O\n0.238581 0.577003 0.858812 O\n0.858284 0.238483 0.577716 O\n0.140626 0.423298 0.763526 O\n0.762737 0.138823 0.425035 O\n0.423882 0.761793 0.140315 O\n0.423298 0.140626 0.763526 O\n0.761793 0.423882 0.140315 O\n0.138823 0.762737 0.425035 O\n0.824776 0.824776 0.111515 O\n0.111661 0.825228 0.825822 O\n0.825228 0.111661 0.825822 O\n0.175447 0.175447 0.890296 O\n0.887057 0.174663 0.174638 O\n0.174663 0.887057 0.174638 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Si",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Si",
"density": 1.9471857230963698,
"density_atomic": 0.06602679373867418,
"volume": 1151.0478655195425,
"volume_molar": 9.120752983758205,
"formula_full": "Si18 C20 N2 O36",
"formula_reduced": "Si9C10NO18",
"formula_anonymous": "AB9C10D18",
"energy": -610.2455233799999,
"energy_per_atom": -8.029546360263156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.79152338,
"band_gap": 0.0077,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.063128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.410000Z",
"spacegroup": 8
}
]
}