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{
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{
"id": "mp-1204034",
"created_at": "2022-09-04T14:46:25.244292Z",
"structure_string": "Sb8 C16 S8 Cl24 O8\n1.0\n9.544082 0.000000 0.000000\n0.000000 7.645347 0.000000\n0.000000 0.172167 30.144797\nSb C S Cl O\n8 16 8 24 8\ndirect\n0.178287 0.031788 0.876221 Sb\n0.678287 0.968212 0.623779 Sb\n0.821713 0.968212 0.123779 Sb\n0.321713 0.031788 0.376221 Sb\n0.342249 0.531204 0.886864 Sb\n0.842249 0.468796 0.613136 Sb\n0.657751 0.468796 0.113136 Sb\n0.157751 0.531204 0.386864 Sb\n0.641921 0.827244 0.770645 C\n0.141921 0.172756 0.729355 C\n0.358079 0.172756 0.229355 C\n0.858079 0.827244 0.270645 C\n0.766852 0.812828 0.787058 C\n0.266852 0.187172 0.712942 C\n0.233148 0.187172 0.212942 C\n0.733148 0.812828 0.287058 C\n0.725887 0.299010 0.995193 C\n0.225887 0.700990 0.504807 C\n0.274113 0.700990 0.004807 C\n0.774113 0.299010 0.495193 C\n0.778956 0.212172 0.962449 C\n0.278956 0.787828 0.537551 C\n0.221044 0.787828 0.037551 C\n0.721044 0.212172 0.462449 C\n0.922579 0.892418 0.787219 S\n0.422579 0.107582 0.712781 S\n0.077421 0.107582 0.212781 S\n0.577421 0.892418 0.287219 S\n0.864798 0.223458 0.916906 S\n0.364798 0.776542 0.583094 S\n0.135202 0.776542 0.083094 S\n0.635202 0.223458 0.416906 S\n0.096906 0.300721 0.832747 Cl\n0.596906 0.699279 0.667253 Cl\n0.903094 0.699279 0.167253 Cl\n0.403094 0.300721 0.332747 Cl\n0.107447 0.785518 0.927072 Cl\n0.607447 0.214482 0.572928 Cl\n0.892553 0.214482 0.072928 Cl\n0.392553 0.785518 0.427072 Cl\n0.212422 0.207192 0.942459 Cl\n0.712422 0.792808 0.557541 Cl\n0.787578 0.792808 0.057541 Cl\n0.287578 0.207192 0.442459 Cl\n0.488063 0.308279 0.851491 Cl\n0.988063 0.691721 0.648509 Cl\n0.511937 0.691721 0.148509 Cl\n0.011937 0.308279 0.351491 Cl\n0.360487 0.752000 0.827353 Cl\n0.860487 0.248000 0.672647 Cl\n0.639513 0.248000 0.172647 Cl\n0.139513 0.752000 0.327353 Cl\n0.531022 0.648964 0.928247 Cl\n0.031022 0.351036 0.571753 Cl\n0.468978 0.351036 0.071753 Cl\n0.968978 0.648964 0.428247 Cl\n0.013004 0.829157 0.824144 O\n0.513004 0.170843 0.675856 O\n0.986996 0.170843 0.175856 O\n0.486996 0.829157 0.324144 O\n0.896176 0.050175 0.896269 O\n0.396176 0.949825 0.603731 O\n0.103824 0.949825 0.103731 O\n0.603824 0.050175 0.396269 O\n",
"nsites": 64,
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"elements": [
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"formula_full": "Sb8 C16 S8 Cl24 O8",
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"updated_at": "2021-11-28T01:37:33.133000Z",
"spacegroup": 14
},
{
"id": "mp-1186262",
"created_at": "2022-09-04T14:46:21.488182Z",
"structure_string": "Nd3 Dy1\n1.0\n5.161197 0.000000 0.000000\n0.000000 5.161197 0.000000\n0.000000 0.000000 5.161197\nNd Dy\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Dy\n",
"nsites": 4,
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"volume": 137.48373071119835,
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"formula_full": "Nd3 Dy1",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:37:26.185000Z",
"spacegroup": 221
},
{
"id": "mp-27924",
"created_at": "2022-09-04T14:39:50.041921Z",
"structure_string": "Tb2 Br2\n1.0\n10.833874 -1.919025 0.000000\n10.833874 1.919025 0.000000\n10.493953 0.000000 3.306421\nTb Br\n2 2\ndirect\n0.876540 0.876540 0.876540 Tb\n0.123460 0.123460 0.123460 Tb\n0.602663 0.602663 0.602663 Br\n0.397337 0.397337 0.397337 Br\n",
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"spacegroup": 166
},
{
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"structure_string": "Nd3 Y1\n1.0\n1.825240 -3.161408 0.000000\n1.825240 3.161408 0.000000\n0.000000 0.000000 11.913473\nNd Y\n3 1\ndirect\n0.333333 0.666667 0.000000 Nd\n0.000000 0.000000 0.746416 Nd\n0.000000 0.000000 0.253584 Nd\n0.666667 0.333333 0.500000 Y\n",
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"formula_full": "Nd3 Y1",
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"updated_at": "2021-11-28T01:35:50.237000Z",
"spacegroup": 187
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{
"id": "mp-10356",
"created_at": "2022-09-04T14:47:57.056518Z",
"structure_string": "Ho3 In1 C1\n1.0\n5.559885 0.000000 0.000000\n0.000000 5.559885 0.000000\n0.000000 0.000000 5.559885\nHo In C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Ho3 In1 C1",
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{
"id": "mp-1205372",
"created_at": "2022-09-04T14:47:05.466902Z",
"structure_string": "V4 Cl16\n1.0\n6.817769 0.000000 0.000000\n0.000000 10.019393 0.000000\n0.000000 2.175469 10.064231\nV Cl\n4 16\ndirect\n0.075601 0.249071 0.635330 V\n0.575601 0.750929 0.864670 V\n0.924399 0.750929 0.364670 V\n0.424399 0.249071 0.135330 V\n0.372427 0.306687 0.581582 Cl\n0.872427 0.693313 0.918418 Cl\n0.627573 0.693313 0.418418 Cl\n0.127573 0.306687 0.081582 Cl\n0.929071 0.195450 0.469700 Cl\n0.429071 0.804550 0.030300 Cl\n0.070929 0.804550 0.530300 Cl\n0.570929 0.195450 0.969700 Cl\n0.924972 0.414574 0.694084 Cl\n0.424972 0.585426 0.805916 Cl\n0.075028 0.585426 0.305916 Cl\n0.575028 0.414574 0.194084 Cl\n0.073943 0.077571 0.799645 Cl\n0.573943 0.922429 0.700355 Cl\n0.926057 0.922429 0.200355 Cl\n0.426057 0.077571 0.299645 Cl\n",
"nsites": 20,
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"elements": [
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],
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"density": 1.8622889700665541,
"density_atomic": 0.02909147257355085,
"volume": 687.4866835783156,
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"formula_full": "V4 Cl16",
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"spacegroup": 14
},
{
"id": "mp-1111717",
"created_at": "2022-09-04T14:39:41.876110Z",
"structure_string": "Rb2 In1 Au1 Br6\n1.0\n0.000000 5.559991 5.559991\n5.559991 0.000000 5.559991\n5.559991 5.559991 0.000000\nRb In Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Au\n0.752134 0.247866 0.247866 Br\n0.247866 0.247866 0.752134 Br\n0.247866 0.752134 0.752134 Br\n0.247866 0.752134 0.247866 Br\n0.752134 0.247866 0.752134 Br\n0.752134 0.752134 0.247866 Br\n",
"nsites": 10,
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],
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{
"id": "mp-601195",
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"structure_string": "Cu2 O4\n1.0\n1.375382 -6.727634 0.000000\n1.375382 6.727634 0.000000\n0.000000 0.000000 11.145730\nCu O\n2 4\ndirect\n0.622466 0.622466 0.750000 Cu\n0.377534 0.377534 0.250000 Cu\n0.127864 0.127864 0.643250 O\n0.872136 0.872136 0.143250 O\n0.872136 0.872136 0.356750 O\n0.127864 0.127864 0.856750 O\n",
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{
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"created_at": "2022-09-04T14:40:19.111580Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n2.307079 3.935745 0.000000\n-2.307079 3.935745 0.000000\n0.000000 2.702858 11.358914\nCa Si Br\n3 1 2\ndirect\n0.023567 0.023567 0.444009 Ca\n0.590760 0.590760 0.857195 Ca\n0.844664 0.844664 0.078907 Ca\n0.217105 0.217105 0.969216 Si\n0.645666 0.645666 0.572587 Br\n0.399241 0.399241 0.321087 Br\n",
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{
"id": "mp-1097017",
"created_at": "2022-09-04T14:42:48.444815Z",
"structure_string": "K2 Fe2\n1.0\n5.033829 3.238126 0.000000\n-5.033829 3.238126 0.000000\n0.000000 1.302969 4.218640\nK Fe\n2 2\ndirect\n0.163571 0.836429 0.250000 K\n0.836429 0.163571 0.750000 K\n0.523121 0.476879 0.250000 Fe\n0.476879 0.523121 0.750000 Fe\n",
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{
"id": "mp-651741",
"created_at": "2022-09-04T14:47:21.683391Z",
"structure_string": "Cs12 Re12 Se30\n1.0\n10.610965 -7.431713 0.000000\n10.610965 7.431713 0.000000\n5.405939 0.000000 11.772798\nCs Re Se\n12 12 30\ndirect\n0.320872 0.122698 0.534843 Cs\n0.679128 0.877302 0.465157 Cs\n0.465157 0.679128 0.877302 Cs\n0.122698 0.534843 0.320872 Cs\n0.179128 0.965157 0.377302 Cs\n0.034843 0.622698 0.820872 Cs\n0.622698 0.820872 0.034843 Cs\n0.877302 0.465157 0.679128 Cs\n0.820872 0.034843 0.622698 Cs\n0.534843 0.320872 0.122698 Cs\n0.965157 0.377302 0.179128 Cs\n0.377302 0.179128 0.965157 Cs\n0.427214 0.631378 0.553419 Re\n0.446581 0.572786 0.368622 Re\n0.572786 0.368622 0.446581 Re\n0.868622 0.072786 0.946581 Re\n0.927214 0.053419 0.131378 Re\n0.946581 0.868622 0.072786 Re\n0.368622 0.446581 0.572786 Re\n0.053419 0.131378 0.927214 Re\n0.631378 0.553419 0.427214 Re\n0.553419 0.427214 0.631378 Re\n0.131378 0.927214 0.053419 Re\n0.072786 0.946581 0.868622 Re\n0.686423 0.147355 0.871368 Se\n0.252897 0.645863 0.495662 Se\n0.147355 0.871368 0.686423 Se\n0.852645 0.128632 0.313577 Se\n0.607473 0.607473 0.607473 Se\n0.995662 0.145863 0.752897 Se\n0.495662 0.252897 0.645863 Se\n0.352645 0.813577 0.628632 Se\n0.004338 0.854137 0.247103 Se\n0.854137 0.247103 0.004338 Se\n0.145863 0.752897 0.995662 Se\n0.354137 0.504338 0.747103 Se\n0.813577 0.628632 0.352645 Se\n0.392527 0.392527 0.392527 Se\n0.247103 0.004338 0.854137 Se\n0.107473 0.107473 0.107473 Se\n0.647355 0.186423 0.371368 Se\n0.752897 0.995662 0.145863 Se\n0.371368 0.647355 0.186423 Se\n0.128632 0.313577 0.852645 Se\n0.186423 0.371368 0.647355 Se\n0.892527 0.892527 0.892527 Se\n0.628632 0.352645 0.813577 Se\n0.504338 0.747103 0.354137 Se\n0.747103 0.354137 0.504338 Se\n0.645863 0.495662 0.252897 Se\n0.250000 0.250000 0.250000 Se\n0.313577 0.852645 0.128632 Se\n0.871368 0.686423 0.147355 Se\n0.750000 0.750000 0.750000 Se\n",
"nsites": 54,
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"formula_full": "Cs12 Re12 Se30",
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"total_magnetization": 0.0023536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.835000Z",
"spacegroup": 167
},
{
"id": "mp-1114003",
"created_at": "2022-09-04T14:45:18.030701Z",
"structure_string": "Rb2 Sc1 Tl1 Cl6\n1.0\n0.000000 5.560581 5.560581\n5.560581 0.000000 5.560581\n5.560581 5.560581 0.000000\nRb Sc Tl Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.775306 0.224694 0.224694 Cl\n0.224694 0.224694 0.775306 Cl\n0.224694 0.775306 0.775306 Cl\n0.224694 0.775306 0.224694 Cl\n0.775306 0.224694 0.775306 Cl\n0.775306 0.775306 0.224694 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"Tl",
"Cl"
],
"chemical_system": "Cl-Rb-Sc-Tl",
"density": 3.0567320171229624,
"density_atomic": 0.029081010289694488,
"volume": 343.8670080710272,
"volume_molar": 20.70815525323782,
"formula_full": "Rb2 Sc1 Tl1 Cl6",
"formula_reduced": "Rb2ScTlCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.84308555,
"energy_per_atom": -4.384308555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.15908555,
"band_gap": 3.4475,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.168000Z",
"spacegroup": 225
}
]
}