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{
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{
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{
"id": "mp-1245883",
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"structure_string": "Sc16 Te12 N8\n1.0\n6.859093 0.000000 0.000000\n0.000000 11.271057 0.000000\n0.000000 0.000000 10.649925\nSc Te N\n16 12 8\ndirect\n0.578567 0.250000 0.874737 Sc\n0.078567 0.250000 0.625263 Sc\n0.421433 0.750000 0.125263 Sc\n0.921433 0.750000 0.374737 Sc\n0.825773 0.250000 0.390926 Sc\n0.325773 0.250000 0.109074 Sc\n0.174227 0.750000 0.609074 Sc\n0.674227 0.750000 0.890926 Sc\n0.691627 0.481049 0.068571 Sc\n0.191627 0.018951 0.431429 Sc\n0.308373 0.981049 0.931429 Sc\n0.808373 0.518951 0.568571 Sc\n0.308373 0.518951 0.931429 Sc\n0.808373 0.981049 0.568571 Sc\n0.691627 0.018951 0.068571 Sc\n0.191627 0.481049 0.431429 Sc\n0.895630 0.250000 0.126263 Te\n0.395630 0.250000 0.373737 Te\n0.104370 0.750000 0.873737 Te\n0.604370 0.750000 0.626263 Te\n0.588914 0.569962 0.324210 Te\n0.088914 0.930038 0.175790 Te\n0.411086 0.069962 0.675790 Te\n0.911086 0.430038 0.824210 Te\n0.411086 0.430038 0.675790 Te\n0.911086 0.069962 0.824210 Te\n0.588914 0.930038 0.324210 Te\n0.088914 0.569962 0.175790 Te\n0.541719 0.624687 0.997430 N\n0.041719 0.875313 0.502570 N\n0.458281 0.124687 0.002570 N\n0.958281 0.375313 0.497430 N\n0.458281 0.375313 0.002570 N\n0.958281 0.124687 0.497430 N\n0.541719 0.875313 0.997430 N\n0.041719 0.624687 0.502570 N\n",
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"formula_full": "Sc16 Te12 N8",
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{
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.700053 -2.944577 0.000000\n1.700053 2.944577 0.000000\n0.000000 0.000000 38.826673\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333333 0.666667 0.706132 Te\n0.666667 0.333333 0.421051 Te\n0.666667 0.333333 0.518013 Te\n0.333333 0.666667 0.609190 Te\n0.666667 0.333333 0.281781 Mo\n0.333333 0.666667 0.093926 W\n0.333333 0.666667 0.469515 W\n0.666667 0.333333 0.657683 W\n0.666667 0.333333 0.051251 Se\n0.666667 0.333333 0.136615 Se\n0.333333 0.666667 0.320495 S\n0.333333 0.666667 0.243097 S\n",
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{
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"created_at": "2022-09-04T14:41:49.773235Z",
"structure_string": "Ba1 Yb3\n1.0\n5.699380 0.000000 0.000000\n0.000000 5.699380 0.000000\n0.000000 0.000000 5.699380\nBa Yb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n",
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{
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"created_at": "2022-09-04T14:41:49.787531Z",
"structure_string": "Ca4 Si2 O8\n1.0\n6.448805 2.683433 0.000000\n-6.448805 2.683433 0.000000\n0.000000 0.138344 5.574859\nCa Si O\n4 2 8\ndirect\n0.118594 0.987515 0.929698 Ca\n0.252337 0.781668 0.424088 Ca\n0.781668 0.252337 0.924088 Ca\n0.987515 0.118594 0.429698 Ca\n0.364004 0.625266 0.923036 Si\n0.625266 0.364004 0.423036 Si\n0.172504 0.346056 0.769898 O\n0.685479 0.860776 0.847526 O\n0.221608 0.739437 0.856438 O\n0.297582 0.547163 0.209316 O\n0.739437 0.221608 0.356438 O\n0.346056 0.172504 0.269898 O\n0.547163 0.297582 0.709316 O\n0.860776 0.685479 0.347526 O\n",
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{
"id": "mp-1175164",
"created_at": "2022-09-04T14:41:49.794097Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-5.876992 0.082035 0.543070\n3.334751 0.115042 9.548588\n0.298763 7.532450 3.276352\nLi Mn Co O\n14 8 2 24\ndirect\n0.666696 0.333319 0.833339 Li\n0.166705 0.333307 0.833366 Li\n0.666732 0.833281 0.333364 Li\n0.166735 0.833299 0.333340 Li\n0.666649 0.833320 0.833331 Li\n0.166655 0.833320 0.833336 Li\n0.508679 0.507331 0.998130 Li\n0.015774 0.508021 0.000388 Li\n0.317563 0.158662 0.666254 Li\n0.824645 0.159335 0.668571 Li\n0.488734 0.994881 0.526562 Li\n0.007365 0.000893 0.524517 Li\n0.844580 0.671802 0.140107 Li\n0.326050 0.665774 0.142152 Li\n0.989731 0.995500 0.992633 Mn\n0.491135 0.995911 0.992084 Mn\n0.343617 0.671179 0.674011 Mn\n0.842187 0.670788 0.674603 Mn\n0.503215 0.502130 0.493430 Mn\n0.007815 0.503787 0.491577 Mn\n0.325471 0.162916 0.175188 Mn\n0.830081 0.164535 0.173298 Mn\n0.666680 0.333343 0.333317 Co\n0.166644 0.333349 0.333339 Co\n0.309560 0.149334 0.935199 O\n0.807495 0.148827 0.931094 O\n0.525832 0.517837 0.735530 O\n0.023792 0.517341 0.731451 O\n0.355199 0.662354 0.431255 O\n0.847316 0.659998 0.430339 O\n0.485964 0.006689 0.236322 O\n0.978130 0.004315 0.235361 O\n0.174393 0.323511 0.098843 O\n0.680383 0.324779 0.102726 O\n0.652917 0.341871 0.563929 O\n0.158863 0.343142 0.567844 O\n0.653785 0.812932 0.595175 O\n0.154286 0.812708 0.593358 O\n0.679566 0.853720 0.071490 O\n0.179085 0.853961 0.073279 O\n0.479129 0.477534 0.261788 O\n0.009917 0.495005 0.258366 O\n0.323402 0.171687 0.408302 O\n0.854188 0.189137 0.404825 O\n0.000009 0.002821 0.767666 O\n0.499037 0.004119 0.766442 O\n0.834300 0.662557 0.900213 O\n0.333313 0.663839 0.898965 O\n",
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"formula_full": "Li14 Mn8 Co2 O24",
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{
"id": "mp-1183739",
"created_at": "2022-09-04T14:42:00.988110Z",
"structure_string": "Cd2 Sb6\n1.0\n3.296817 -5.710255 0.000000\n3.296817 5.710255 0.000000\n0.000000 0.000000 5.721053\nCd Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n0.171423 0.342845 0.250000 Sb\n0.657155 0.828577 0.250000 Sb\n0.171423 0.828577 0.250000 Sb\n0.828577 0.657155 0.750000 Sb\n0.342845 0.171423 0.750000 Sb\n0.828577 0.171423 0.750000 Sb\n",
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"formula_full": "Cd2 Sb6",
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{
"id": "mp-1176247",
"created_at": "2022-09-04T14:41:49.761829Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.015373 0.000000 0.000000\n-1.603791 4.841310 0.000000\n-0.214073 -0.234651 11.723319\nLi Mn Co O\n9 2 5 16\ndirect\n0.001202 0.501725 0.128678 Li\n0.503446 0.498954 0.246902 Li\n0.015401 0.510057 0.370626 Li\n0.515692 0.511899 0.489467 Li\n0.992530 0.495678 0.620763 Li\n0.487619 0.491999 0.753696 Li\n0.996240 0.496302 0.882078 Li\n0.501361 0.502071 0.010236 Li\n0.508490 0.005457 0.120548 Li\n0.001829 0.001015 0.002880 Mn\n0.985703 0.985252 0.751914 Mn\n0.006561 0.016501 0.246591 Co\n0.504724 0.010402 0.363614 Co\n0.003037 0.006111 0.498983 Co\n0.488962 0.986936 0.622556 Co\n0.492977 0.994269 0.876512 Co\n0.253482 0.782135 0.989753 O\n0.787090 0.772525 0.115733 O\n0.264492 0.778730 0.256523 O\n0.777886 0.783394 0.380271 O\n0.247443 0.774620 0.506628 O\n0.746852 0.751122 0.637125 O\n0.238098 0.769003 0.755385 O\n0.754028 0.778347 0.874429 O\n0.767529 0.243076 0.253315 O\n0.261998 0.250963 0.377459 O\n0.745263 0.215864 0.502809 O\n0.210335 0.212367 0.633986 O\n0.727846 0.203588 0.752545 O\n0.232657 0.210818 0.872987 O\n0.749711 0.219927 0.988833 O\n0.229517 0.238891 0.116169 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "La1 Tm1 O2\n1.0\n6.088273 -1.717866 0.000000\n6.088273 1.717866 0.000000\n5.603561 0.000000 2.935684\nLa Tm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Tm\n0.230334 0.230334 0.230334 O\n0.769666 0.769666 0.769666 O\n",
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{
"id": "mp-1153924",
"created_at": "2022-09-04T14:41:49.787683Z",
"structure_string": "Co4 Ni2 O8\n1.0\n4.042530 -0.007570 4.045644\n0.002230 4.044436 4.035815\n-0.055057 -0.074522 8.146448\nCo Ni O\n4 2 8\ndirect\n0.750000 0.750000 0.875000 Co\n0.750000 0.250000 0.375000 Co\n0.250000 0.750000 0.375000 Co\n0.250000 0.250000 0.375000 Co\n0.495421 0.497875 0.754731 Ni\n0.004579 0.002125 0.995269 Ni\n0.279837 0.281411 0.579207 O\n0.274950 0.720508 0.141619 O\n0.722276 0.275721 0.139885 O\n0.722120 0.721297 0.140759 O\n0.220163 0.218589 0.170793 O\n0.225050 0.779492 0.608381 O\n0.777724 0.224279 0.610115 O\n0.777880 0.778703 0.609241 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 5.904282195190885,
"density_atomic": 0.10346592526191856,
"volume": 135.31024793486102,
"volume_molar": 5.820409709530232,
"formula_full": "Co4 Ni2 O8",
"formula_reduced": "Co2NiO4",
"formula_anonymous": "AB2C4",
"energy": -92.38856893,
"energy_per_atom": -6.599183495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.25856893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0086439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.857000Z",
"spacegroup": 166
},
{
"id": "mp-1187428",
"created_at": "2022-09-04T14:41:49.804500Z",
"structure_string": "Ti2 Fe1 Ru1\n1.0\n0.000000 3.029311 3.029311\n3.029311 0.000000 3.029311\n3.029311 3.029311 0.000000\nTi Fe Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Ru"
],
"chemical_system": "Fe-Ru-Ti",
"density": 7.5457966937137675,
"density_atomic": 0.07194463441627023,
"volume": 55.598308789173615,
"volume_molar": 8.370521038658717,
"formula_full": "Ti2 Fe1 Ru1",
"formula_reduced": "Ti2FeRu",
"formula_anonymous": "ABC2",
"energy": -35.83549222,
"energy_per_atom": -8.958873055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.83549222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.013000Z",
"spacegroup": 225
}
]
}