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{
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{
"id": "mp-754818",
"created_at": "2022-09-04T14:48:29.560379Z",
"structure_string": "Na4 Ta4 O12\n1.0\n0.000000 5.248795 5.248795\n5.248795 0.000000 5.248795\n5.248795 5.248795 0.000000\nNa Ta O\n4 4 12\ndirect\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.125000 0.125000 0.125000 Ta\n0.625000 0.125000 0.125000 Ta\n0.125000 0.125000 0.625000 Ta\n0.125000 0.625000 0.125000 Ta\n0.805110 0.194890 0.194890 O\n0.444890 0.055110 0.444890 O\n0.444890 0.444890 0.055110 O\n0.055110 0.055110 0.444890 O\n0.055110 0.444890 0.055110 O\n0.194890 0.805110 0.805110 O\n0.055110 0.444890 0.444890 O\n0.194890 0.805110 0.194890 O\n0.805110 0.805110 0.194890 O\n0.194890 0.194890 0.805110 O\n0.805110 0.194890 0.805110 O\n0.444890 0.055110 0.055110 O\n",
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{
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"structure_string": "Co6 O8 F4\n1.0\n3.024353 4.405357 0.000000\n-3.024353 4.405357 0.000000\n0.000000 2.742093 6.480778\nCo O F\n6 8 4\ndirect\n0.337628 0.337628 0.168387 Co\n0.315619 0.315619 0.664771 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.662372 0.662372 0.831613 Co\n0.684381 0.684381 0.335229 Co\n0.633431 0.023170 0.662768 O\n0.304340 0.695660 0.000000 O\n0.910255 0.910255 0.293425 O\n0.089745 0.089745 0.706575 O\n0.023170 0.633431 0.662768 O\n0.695660 0.304340 0.000000 O\n0.366569 0.976830 0.337232 O\n0.976830 0.366569 0.337232 O\n0.240160 0.240160 0.975765 F\n0.560205 0.560205 0.642607 F\n0.439795 0.439795 0.357393 F\n0.759840 0.759840 0.024235 F\n",
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{
"id": "mp-754820",
"created_at": "2022-09-04T14:39:07.827540Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n-0.002101 0.003180 6.383578\n8.591695 0.031373 -0.002712\n0.832084 9.784815 0.004672\nLi Co P C O\n12 4 4 4 28\ndirect\n0.264028 0.109198 0.388696 Li\n0.266285 0.107106 0.888751 Li\n0.768089 0.891582 0.110164 Li\n0.765001 0.891865 0.612513 Li\n0.478908 0.283254 0.121368 Li\n0.478975 0.283608 0.621397 Li\n0.989599 0.716236 0.377231 Li\n0.980354 0.716188 0.878469 Li\n0.741422 0.358156 0.390621 Li\n0.741547 0.356725 0.889702 Li\n0.242221 0.643739 0.112333 Li\n0.241451 0.642736 0.608237 Li\n0.995682 0.267614 0.627673 Co\n0.495143 0.733097 0.872129 Co\n0.996308 0.267618 0.127850 Co\n0.503360 0.740035 0.370474 Co\n0.249700 0.408687 0.362043 P\n0.247604 0.408560 0.861974 P\n0.746771 0.590883 0.138136 P\n0.745712 0.591585 0.637451 P\n0.762309 0.041518 0.351918 C\n0.763092 0.040939 0.851964 C\n0.258621 0.957208 0.149373 C\n0.263531 0.959692 0.647877 C\n0.760647 0.064753 0.478088 O\n0.759983 0.065892 0.978096 O\n0.259346 0.933618 0.022877 O\n0.262485 0.935629 0.521491 O\n0.243699 0.100793 0.187687 O\n0.244808 0.102871 0.686420 O\n0.741266 0.897775 0.313061 O\n0.744982 0.897368 0.814144 O\n0.780476 0.155792 0.257009 O\n0.779669 0.155764 0.756755 O\n0.268152 0.840866 0.244040 O\n0.278538 0.844323 0.742733 O\n0.055577 0.317261 0.424867 O\n0.054941 0.316056 0.924920 O\n0.555010 0.684913 0.075839 O\n0.553253 0.684540 0.575806 O\n0.440518 0.309185 0.412000 O\n0.439863 0.310983 0.912262 O\n0.939758 0.687796 0.087940 O\n0.938571 0.688618 0.586131 O\n0.746691 0.421083 0.095727 O\n0.746325 0.421250 0.596116 O\n0.253299 0.578107 0.403970 O\n0.247977 0.578505 0.903955 O\n0.231059 0.414539 0.202321 O\n0.229661 0.415133 0.702382 O\n0.728205 0.583517 0.297745 O\n0.729522 0.585241 0.797273 O\n",
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{
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{
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"Sc",
"O"
],
"chemical_system": "Cs-O-Sc",
"density": 3.7044550213344327,
"density_atomic": 0.04252117061321743,
"volume": 188.14157476448335,
"volume_molar": 14.162688075497284,
"formula_full": "Cs2 Sc2 O4",
"formula_reduced": "CsScO2",
"formula_anonymous": "ABC2",
"energy": -58.08611928,
"energy_per_atom": -7.26076491,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.33811928,
"band_gap": 2.9595,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.683000Z",
"spacegroup": 227
},
{
"id": "mp-754827",
"created_at": "2022-09-04T14:39:07.687174Z",
"structure_string": "Tm2 Te1 O2\n1.0\n1.927556 -3.338625 0.000000\n1.927556 3.338625 0.000000\n0.000000 0.000000 7.142878\nTm Te O\n2 1 2\ndirect\n0.333333 0.666667 0.306261 Tm\n0.666667 0.333333 0.693739 Tm\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.619606 O\n0.666667 0.333333 0.380394 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tm",
"Te",
"O"
],
"chemical_system": "O-Te-Tm",
"density": 8.985364363456233,
"density_atomic": 0.054386627721240484,
"volume": 91.93436345470028,
"volume_molar": 11.0728335481041,
"formula_full": "Tm2 Te1 O2",
"formula_reduced": "Tm2TeO2",
"formula_anonymous": "AB2C2",
"energy": -38.31974049,
"energy_per_atom": -7.6639480980000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.52374049,
"band_gap": 0.4093999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.346000Z",
"spacegroup": 164
}
]
}