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{
"id": "mp-1211224",
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{
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{
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"spacegroup": 12
},
{
"id": "mp-760019",
"created_at": "2022-09-04T14:39:57.919105Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n4.369203 -7.567682 0.000000\n4.369203 7.567682 0.000000\n0.000000 0.000000 4.575713\nLi V O F\n3 6 3 15\ndirect\n0.333333 0.666667 0.498061 Li\n0.000000 0.000000 0.971123 Li\n0.666667 0.333333 0.480080 Li\n0.006663 0.664892 0.988187 V\n0.007384 0.313589 0.517847 V\n0.335108 0.341771 0.988187 V\n0.306205 0.992616 0.517847 V\n0.686411 0.693795 0.517847 V\n0.658229 0.993337 0.988187 V\n0.112211 0.871084 0.764457 O\n0.128916 0.241127 0.764457 O\n0.758873 0.887789 0.764457 O\n0.214575 0.769372 0.264589 F\n0.108440 0.543276 0.738286 F\n0.434835 0.891560 0.738286 F\n0.230628 0.445203 0.264589 F\n0.554797 0.785425 0.264589 F\n0.227242 0.114628 0.239898 F\n0.456724 0.565165 0.738286 F\n0.443191 0.227026 0.740796 F\n0.556981 0.459804 0.262828 F\n0.540196 0.097177 0.262828 F\n0.783835 0.556809 0.740796 F\n0.887386 0.772758 0.239898 F\n0.772974 0.216165 0.740796 F\n0.902823 0.443019 0.262828 F\n0.885372 0.112614 0.239898 F\n",
"nsites": 27,
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"elements": [
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"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
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{
"id": "mp-1174876",
"created_at": "2022-09-04T14:39:57.925089Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.960279 0.000000 0.000000\n0.192825 5.085936 0.000000\n0.496614 0.194754 14.455128\nLi Mn Co O\n7 2 3 12\ndirect\n0.999970 0.341733 0.658043 Li\n0.508759 0.165911 0.343043 Li\n0.000000 0.000000 0.000000 Li\n0.491241 0.834089 0.656957 Li\n0.000030 0.658267 0.341957 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.998318 0.667322 0.831347 Mn\n0.001682 0.332678 0.168653 Mn\n0.497182 0.167237 0.831988 Co\n0.000000 0.000000 0.500000 Co\n0.502818 0.832763 0.168012 Co\n0.470662 0.504664 0.752265 O\n0.993413 0.289026 0.426395 O\n0.471518 0.171454 0.088491 O\n0.982720 0.001387 0.757342 O\n0.518015 0.848679 0.427597 O\n0.981815 0.662799 0.090938 O\n0.481985 0.151321 0.572403 O\n0.017280 0.998613 0.242658 O\n0.528482 0.828546 0.911509 O\n0.006587 0.710974 0.573605 O\n0.529338 0.495336 0.247735 O\n0.018185 0.337201 0.909062 O\n",
"nsites": 24,
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],
"chemical_system": "Co-Li-Mn-O",
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"formula_full": "Li7 Mn2 Co3 O12",
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},
{
"id": "mp-1026886",
"created_at": "2022-09-04T14:39:58.002921Z",
"structure_string": "La1 Mg14 Co1\n1.0\n6.573131 0.299485 0.000000\n-3.027204 5.243270 0.000000\n0.000000 0.000000 10.347269\nLa Mg Co\n1 14 1\ndirect\n0.125627 0.812813 0.125000 La\n0.155018 0.327508 0.625000 Mg\n0.166165 0.833082 0.625000 Mg\n0.616588 0.319364 0.125000 Mg\n0.659925 0.327431 0.625000 Mg\n0.616588 0.797222 0.125000 Mg\n0.659925 0.832492 0.625000 Mg\n0.345860 0.177698 0.377173 Mg\n0.345860 0.177698 0.872827 Mg\n0.345860 0.668163 0.377173 Mg\n0.345860 0.668163 0.872827 Mg\n0.876641 0.188321 0.338141 Mg\n0.876641 0.188321 0.911859 Mg\n0.833284 0.666642 0.392100 Mg\n0.833284 0.666642 0.857900 Mg\n0.196877 0.348438 0.125000 Co\n",
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"volume": 365.9963846241483,
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"formula_full": "La1 Mg14 Co1",
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{
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"created_at": "2022-09-04T14:39:58.004144Z",
"structure_string": "Li1 Ag2 Sn1\n1.0\n0.000000 3.347058 3.347058\n3.347058 0.000000 3.347058\n3.347058 3.347058 0.000000\nLi Ag Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Sn\n",
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{
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"structure_string": "Na2 Nb2 O6\n1.0\n4.948025 -2.787006 0.000000\n4.948025 2.787006 0.000000\n3.378226 0.000000 4.564859\nNa Nb O\n2 2 6\ndirect\n0.725466 0.725466 0.725466 Na\n0.225466 0.225466 0.225466 Na\n0.986165 0.986165 0.986165 Nb\n0.486165 0.486165 0.486165 Nb\n0.183409 0.320254 0.756206 O\n0.320254 0.756206 0.183409 O\n0.756206 0.183409 0.320254 O\n0.683409 0.256206 0.820254 O\n0.820254 0.683409 0.256206 O\n0.256206 0.820254 0.683409 O\n",
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{
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{
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"structure_string": "Er1 Co2 B2\n1.0\n-1.769524 1.769524 4.610528\n1.769524 -1.769524 4.610528\n1.769524 1.769524 -4.610528\nEr Co B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.353284 0.353284 0.000000 B\n0.646716 0.646716 0.000000 B\n",
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{
"id": "mp-1095876",
"created_at": "2022-09-04T14:39:58.024201Z",
"structure_string": "Ca1 Mg1 Zn2\n1.0\n-6.274859 6.395490 8.846320\n6.274859 -6.395490 8.846320\n6.274859 6.395490 -8.846320\nCa Mg Zn\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n0.237021 0.000000 0.237021 Zn\n0.762979 0.000000 0.762979 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 0.22826046811260883,
"density_atomic": 0.002816823006834309,
"volume": 1420.0395233548616,
"volume_molar": 213.7919473601571,
"formula_full": "Ca1 Mg1 Zn2",
"formula_reduced": "CaMgZn2",
"formula_anonymous": "ABC2",
"energy": -1.1768391,
"energy_per_atom": -0.294209775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.1768391,
"band_gap": 0.0776000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.232000Z",
"spacegroup": 71
},
{
"id": "mp-25240",
"created_at": "2022-09-04T14:39:58.168527Z",
"structure_string": "Fe2 Si4 O12\n1.0\n4.389733 4.873215 0.000000\n-4.389733 4.873215 0.000000\n0.000000 1.759991 5.065502\nFe Si O\n2 4 12\ndirect\n0.100554 0.899446 0.250000 Fe\n0.899446 0.100554 0.750000 Fe\n0.789407 0.617925 0.741380 Si\n0.617925 0.789407 0.241380 Si\n0.210593 0.382075 0.258620 Si\n0.382075 0.210593 0.758620 Si\n0.043112 0.189048 0.364853 O\n0.615657 0.096278 0.717675 O\n0.189048 0.043112 0.864853 O\n0.643159 0.644484 0.527534 O\n0.903722 0.384343 0.782325 O\n0.810952 0.956888 0.135147 O\n0.384343 0.903722 0.282325 O\n0.096278 0.615657 0.217675 O\n0.644484 0.643159 0.027534 O\n0.355516 0.356841 0.972466 O\n0.956888 0.810952 0.635147 O\n0.356841 0.355516 0.472466 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.1875877795658942,
"density_atomic": 0.08305510666687124,
"volume": 216.72357934830976,
"volume_molar": 7.250777226925281,
"formula_full": "Fe2 Si4 O12",
"formula_reduced": "Fe(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -143.23830984,
"energy_per_atom": -7.95768388,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.48230984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.295000Z",
"spacegroup": 15
}
]
}