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{
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{
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{
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"structure_string": "Ni4 Te6 O16\n1.0\n2.628908 6.255308 0.000000\n-2.628908 6.255308 0.000000\n0.000000 1.727688 11.407727\nNi Te O\n4 6 16\ndirect\n0.060009 0.412973 0.145199 Ni\n0.587027 0.939991 0.354801 Ni\n0.939991 0.587027 0.854801 Ni\n0.412973 0.060009 0.645199 Ni\n0.816236 0.183764 0.750000 Te\n0.183764 0.816236 0.250000 Te\n0.950808 0.318146 0.444495 Te\n0.681853 0.049192 0.055505 Te\n0.049192 0.681854 0.555505 Te\n0.318147 0.950808 0.944495 Te\n0.275744 0.259330 0.973413 O\n0.740670 0.724256 0.526587 O\n0.724256 0.740670 0.026587 O\n0.259330 0.275744 0.473413 O\n0.545705 0.851357 0.801317 O\n0.148643 0.454295 0.698683 O\n0.454295 0.148643 0.198683 O\n0.851357 0.545705 0.301317 O\n0.960721 0.264406 0.869610 O\n0.735594 0.039279 0.630390 O\n0.038600 0.129123 0.143612 O\n0.870877 0.961400 0.356388 O\n0.961400 0.870877 0.856388 O\n0.129123 0.038600 0.643612 O\n0.264406 0.960721 0.369610 O\n0.039279 0.735594 0.130390 O\n",
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{
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{
"id": "mp-1206421",
"created_at": "2022-09-04T14:40:55.026185Z",
"structure_string": "Tb2 Cu2 Sn2\n1.0\n2.276260 -3.942599 0.000000\n2.276260 3.942599 0.000000\n0.000000 0.000000 7.332400\nTb Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.033218 Tb\n0.000000 0.000000 0.533218 Tb\n0.666667 0.333333 0.718954 Cu\n0.333333 0.666667 0.218954 Cu\n0.666667 0.333333 0.302828 Sn\n0.333333 0.666667 0.802828 Sn\n",
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{
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{
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{
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{
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{
"id": "mp-1175159",
"created_at": "2022-09-04T14:40:55.031291Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.298772 -0.121236 0.025417\n-1.955916 7.308343 -1.473035\n0.025979 -0.027677 5.710661\nLi Mn Co O\n7 4 1 12\ndirect\n0.333303 0.333327 0.833320 Li\n0.492051 0.016153 0.750236 Li\n0.174527 0.650514 0.916402 Li\n0.879780 0.349359 0.592171 Li\n0.786969 0.317327 0.074478 Li\n0.163921 0.658030 0.418124 Li\n0.502812 0.008656 0.248525 Li\n0.008297 0.008786 0.998371 Mn\n0.658383 0.657823 0.668282 Mn\n0.997448 0.004828 0.500838 Mn\n0.669197 0.661902 0.165806 Mn\n0.333319 0.333326 0.333326 Co\n0.085614 0.857810 0.707170 O\n0.581073 0.808873 0.959560 O\n0.349793 0.150901 0.521846 O\n0.316798 0.515740 0.144802 O\n0.758454 0.516942 0.377164 O\n0.908254 0.149722 0.289528 O\n0.043668 0.833862 0.208596 O\n0.622937 0.832789 0.458120 O\n0.405037 0.176483 0.060432 O\n0.261652 0.490180 0.606209 O\n0.762499 0.517314 0.884189 O\n0.904213 0.149354 0.782506 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.926901194533685,
"density_atomic": 0.10930069440038852,
"volume": 219.57774496915448,
"volume_molar": 5.509700366531793,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.90872659,
"energy_per_atom": -6.912863607916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.35472659,
"band_gap": 0.8702999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0073053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.055000Z",
"spacegroup": 2
},
{
"id": "mp-1225238",
"created_at": "2022-09-04T14:40:55.097500Z",
"structure_string": "Er2 Fe17 C1\n1.0\n4.287139 2.459939 4.123116\n-4.287139 2.459939 4.123116\n0.000000 -4.899506 4.110723\nEr Fe C\n2 17 1\ndirect\n0.660154 0.660154 0.650807 Er\n0.339846 0.339846 0.349193 Er\n0.903390 0.903390 0.903287 Fe\n0.096610 0.096610 0.096713 Fe\n0.343427 0.343427 0.847693 Fe\n0.342912 0.849907 0.344515 Fe\n0.849907 0.342912 0.344515 Fe\n0.656573 0.656573 0.152307 Fe\n0.657088 0.150093 0.655485 Fe\n0.150093 0.657088 0.655485 Fe\n0.285383 0.714617 0.000000 Fe\n0.708620 0.000468 0.292106 Fe\n0.999532 0.291380 0.707894 Fe\n0.291380 0.999532 0.707894 Fe\n0.000468 0.708620 0.292106 Fe\n0.714617 0.285383 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"Fe",
"C"
],
"chemical_system": "C-Er-Fe",
"density": 8.279170890627638,
"density_atomic": 0.07694818255028814,
"volume": 259.91517066604337,
"volume_molar": 7.8262287170516815,
"formula_full": "Er2 Fe17 C1",
"formula_reduced": "Er2Fe17C",
"formula_anonymous": "AB2C17",
"energy": -163.21817025999997,
"energy_per_atom": -8.160908512999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.21817025999997,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 37.285252,
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"updated_at": "2021-11-28T01:35:02.109000Z",
"spacegroup": 12
},
{
"id": "mp-1394801",
"created_at": "2022-09-04T14:40:55.724533Z",
"structure_string": "Mn2 Zn2 F10\n1.0\n3.043663 4.407952 0.000000\n-3.043663 4.407952 0.000000\n0.000000 3.804862 7.099861\nMn Zn F\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.521688 0.478312 0.750000 Zn\n0.478312 0.521688 0.250000 Zn\n0.146073 0.853927 0.250000 F\n0.853927 0.146073 0.750000 F\n0.737556 0.778894 0.125276 F\n0.221106 0.262444 0.374724 F\n0.683211 0.283434 0.440460 F\n0.716566 0.316789 0.059540 F\n0.316789 0.716566 0.559540 F\n0.283434 0.683211 0.940460 F\n0.778894 0.737556 0.625276 F\n0.262444 0.221106 0.874724 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Zn",
"F"
],
"chemical_system": "F-Mn-Zn",
"density": 3.7539513900220114,
"density_atomic": 0.0734877198118081,
"volume": 190.50802005902574,
"volume_molar": 8.194757947888261,
"formula_full": "Mn2 Zn2 F10",
"formula_reduced": "MnZnF5",
"formula_anonymous": "ABC5",
"energy": -77.26827051000001,
"energy_per_atom": -5.519162179285715,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -69.31227051,
"band_gap": 0.0433000000000001,
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"is_magnetic": true,
"total_magnetization": 8.0012591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.183000Z",
"spacegroup": 15
}
]
}