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{
"id": "mp-756951",
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"structure_string": "Li2 Sb2 O6\n1.0\n4.746442 2.590533 0.000000\n-4.746442 2.590533 0.000000\n0.000000 1.394151 5.024707\nLi Sb O\n2 2 6\ndirect\n0.652487 0.347513 0.000000 Li\n0.347513 0.652487 0.000000 Li\n0.838064 0.161936 0.500000 Sb\n0.161936 0.838064 0.500000 Sb\n0.795195 0.795195 0.713578 O\n0.204805 0.204805 0.286422 O\n0.440810 0.041310 0.733556 O\n0.958690 0.559190 0.266444 O\n0.559190 0.958690 0.266444 O\n0.041310 0.440810 0.733556 O\n",
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{
"id": "mp-756950",
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"structure_string": "Cr1 Co5 O12\n1.0\n4.265236 2.460022 0.000000\n-4.265236 2.460022 0.000000\n0.000000 0.014634 9.796119\nCr Co O\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Cr\n0.833379 0.166621 0.500000 Co\n0.333399 0.666601 0.000000 Co\n0.666601 0.333399 0.000000 Co\n0.166621 0.833379 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.999624 0.340180 0.901578 O\n0.659820 0.000376 0.098422 O\n0.833124 0.499875 0.596843 O\n0.499875 0.833124 0.596843 O\n0.500125 0.166876 0.403157 O\n0.833548 0.833548 0.403154 O\n0.166876 0.500125 0.403157 O\n0.340180 0.999624 0.901578 O\n0.659919 0.659919 0.901696 O\n0.000376 0.659820 0.098422 O\n0.340081 0.340081 0.098304 O\n0.166452 0.166452 0.596846 O\n",
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"density": 4.351045122799205,
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"formula_full": "Cr1 Co5 O12",
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"energy": -125.03642228,
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{
"id": "mp-756949",
"created_at": "2022-09-04T14:43:55.404534Z",
"structure_string": "Tm4 Ge2 O10\n1.0\n2.583351 5.778139 0.000000\n-2.583351 5.778139 0.000000\n0.000000 3.024115 6.724006\nTm Ge O\n4 2 10\ndirect\n0.369765 0.344055 0.266258 Tm\n0.344055 0.369765 0.766258 Tm\n0.655945 0.630235 0.233742 Tm\n0.630235 0.655945 0.733742 Tm\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.234748 0.612496 0.465644 O\n0.612496 0.234748 0.965644 O\n0.984940 0.681033 0.133829 O\n0.318967 0.015060 0.366171 O\n0.681033 0.984940 0.633829 O\n0.015060 0.318967 0.866171 O\n0.387504 0.765252 0.034356 O\n0.834651 0.165349 0.250000 O\n0.765252 0.387504 0.534356 O\n0.165349 0.834651 0.750000 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ge-O-Tm",
"density": 8.11509134877707,
"density_atomic": 0.07970590400323369,
"volume": 200.73795285416844,
"volume_molar": 7.555451299762788,
"formula_full": "Tm4 Ge2 O10",
"formula_reduced": "Tm2GeO5",
"formula_anonymous": "AB2C5",
"energy": -129.44738805,
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"updated_at": "2021-11-28T01:36:11.197000Z",
"spacegroup": 15
},
{
"id": "mp-756948",
"created_at": "2022-09-04T14:42:58.449501Z",
"structure_string": "Li4 Cu3 Sb1 O8\n1.0\n5.163419 -3.015115 0.000000\n5.163419 3.015115 0.000000\n3.402779 0.000000 4.916595\nLi Cu Sb O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.733008 0.733008 0.733008 O\n0.768576 0.236798 0.236798 O\n0.236798 0.236798 0.768576 O\n0.266992 0.266992 0.266992 O\n0.236798 0.768576 0.236798 O\n0.231424 0.763202 0.763202 O\n0.763202 0.763202 0.231424 O\n0.763202 0.231424 0.763202 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cu-Li-O-Sb",
"density": 5.078145308508103,
"density_atomic": 0.10451636623984478,
"volume": 153.08607231218798,
"volume_molar": 5.761911724122092,
"formula_full": "Li4 Cu3 Sb1 O8",
"formula_reduced": "Li4Cu3SbO8",
"formula_anonymous": "AB3C4D8",
"energy": -89.66011822,
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"updated_at": "2021-11-28T01:36:04.025000Z",
"spacegroup": 166
},
{
"id": "mp-756947",
"created_at": "2022-09-04T14:39:32.725899Z",
"structure_string": "Al4 Co4 O12\n1.0\n4.281732 4.713469 0.000000\n-4.281732 4.713469 0.000000\n0.000000 0.903833 4.948367\nAl Co O\n4 4 12\ndirect\n0.786335 0.600547 0.196734 Al\n0.600547 0.786335 0.696734 Al\n0.399453 0.213665 0.303266 Al\n0.213665 0.399453 0.803266 Al\n0.913411 0.086589 0.250000 Co\n0.730969 0.269031 0.750000 Co\n0.269031 0.730969 0.250000 Co\n0.086589 0.913411 0.750000 Co\n0.972177 0.807176 0.116206 O\n0.861748 0.356478 0.390394 O\n0.807176 0.972177 0.616206 O\n0.718364 0.560089 0.880498 O\n0.560089 0.718364 0.380498 O\n0.643522 0.138252 0.109606 O\n0.356478 0.861748 0.890394 O\n0.439911 0.281636 0.619502 O\n0.281636 0.439911 0.119502 O\n0.192824 0.027823 0.383794 O\n0.138252 0.643522 0.609606 O\n0.027823 0.192824 0.883794 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Al-Co-O",
"density": 4.453275664965529,
"density_atomic": 0.10013316931312762,
"volume": 199.73401558336542,
"volume_molar": 6.0141317820153,
"formula_full": "Al4 Co4 O12",
"formula_reduced": "AlCoO3",
"formula_anonymous": "ABC3",
"energy": -147.68413486999998,
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"updated_at": "2021-11-28T01:34:31.803000Z",
"spacegroup": 15
},
{
"id": "mp-756945",
"created_at": "2022-09-04T14:44:57.264264Z",
"structure_string": "Mn6 O4 F4\n1.0\n-2.806211 0.000042 5.175540\n6.159909 -0.000188 0.040824\n-0.000180 5.930854 -0.000051\nMn O F\n6 4 4\ndirect\n0.999996 0.999997 0.999999 Mn\n0.776331 0.657399 0.565195 Mn\n0.223669 0.342605 0.434802 Mn\n0.499998 0.999998 0.499999 Mn\n0.723633 0.342600 0.065161 Mn\n0.276375 0.657404 0.934851 Mn\n0.577813 0.337828 0.379039 O\n0.922188 0.662173 0.879054 O\n0.077813 0.337826 0.120948 O\n0.422186 0.662170 0.620955 O\n0.903977 0.112812 0.652021 F\n0.403983 0.112809 0.847978 F\n0.596018 0.887193 0.152020 F\n0.096019 0.887188 0.347978 F\n",
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"elements": [
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],
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"density": 4.1095115652770415,
"density_atomic": 0.07377734787901381,
"volume": 189.7601418657439,
"volume_molar": 8.162587749664848,
"formula_full": "Mn6 O4 F4",
"formula_reduced": "Mn3(OF)2",
"formula_anonymous": "A2B2C3",
"energy": -115.37696617999998,
"energy_per_atom": -8.241211869999999,
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"spacegroup": 14
},
{
"id": "mp-756944",
"created_at": "2022-09-04T14:44:08.770254Z",
"structure_string": "Li4 Mn1 Cr3 O8\n1.0\n2.946055 5.178610 0.000000\n-2.946055 5.178610 0.000000\n0.000000 3.342423 4.868521\nLi Mn Cr O\n4 1 3 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.738265 0.738265 0.247685 O\n0.232205 0.744824 0.741628 O\n0.744824 0.232205 0.741628 O\n0.261735 0.261735 0.752315 O\n0.258367 0.258366 0.225201 O\n0.767795 0.255176 0.258372 O\n0.255176 0.767795 0.258372 O\n0.741634 0.741634 0.774799 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.098847761989066,
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"volume": 148.55288802786146,
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"formula_full": "Li4 Mn1 Cr3 O8",
"formula_reduced": "Li4MnCr3O8",
"formula_anonymous": "AB3C4D8",
"energy": -122.61601948,
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{
"id": "mp-756943",
"created_at": "2022-09-04T14:45:42.513828Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n0.000000 4.125494 4.125558\n4.139389 -0.041176 4.166710\n4.139390 4.166670 -0.041154\nLi V Ni O\n2 2 2 8\ndirect\n0.999997 0.500000 0.500001 Li\n0.500001 0.500000 0.500000 Li\n0.126646 0.123356 0.123356 V\n0.873354 0.876645 0.876648 V\n0.500002 0.500001 0.000000 Ni\n0.500003 0.999995 0.499995 Ni\n0.751937 0.247199 0.247194 O\n0.253672 0.247194 0.247199 O\n0.746326 0.752807 0.752801 O\n0.248061 0.752802 0.752807 O\n0.752057 0.760936 0.234945 O\n0.752060 0.234944 0.760936 O\n0.247940 0.765057 0.239062 O\n0.247943 0.239064 0.765056 O\n",
"nsites": 14,
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"density": 4.172791886866831,
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"volume": 143.71641781916856,
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"formula_full": "Li2 V2 Ni2 O8",
"formula_reduced": "LiVNiO4",
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"spacegroup": 74
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{
"id": "mp-756942",
"created_at": "2022-09-04T14:41:09.711197Z",
"structure_string": "Ba12 Br8 O8\n1.0\n6.479167 0.000000 0.000000\n0.000000 11.057073 0.000000\n0.000000 0.000000 13.797382\nBa Br O\n12 8 8\ndirect\n0.750000 0.071309 0.064304 Ba\n0.750000 0.122384 0.791634 Ba\n0.250000 0.219787 0.453737 Ba\n0.250000 0.280213 0.953737 Ba\n0.750000 0.377616 0.291634 Ba\n0.750000 0.428691 0.564304 Ba\n0.250000 0.571309 0.435696 Ba\n0.250000 0.622384 0.708366 Ba\n0.750000 0.719787 0.046263 Ba\n0.750000 0.780213 0.546263 Ba\n0.250000 0.877616 0.208366 Ba\n0.250000 0.928691 0.935696 Ba\n0.750000 0.106605 0.543056 Br\n0.250000 0.181943 0.204676 Br\n0.250000 0.318057 0.704676 Br\n0.750000 0.393395 0.043056 Br\n0.250000 0.606605 0.956944 Br\n0.750000 0.681943 0.295324 Br\n0.750000 0.818057 0.795324 Br\n0.250000 0.893395 0.456944 Br\n0.002137 0.114522 0.921197 O\n0.497863 0.114522 0.921197 O\n0.002137 0.385478 0.421197 O\n0.497863 0.385478 0.421197 O\n0.997863 0.614522 0.578803 O\n0.502137 0.614522 0.578803 O\n0.997863 0.885478 0.078803 O\n0.502137 0.885478 0.078803 O\n",
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"volume": 988.4530353253357,
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"formula_full": "Ba12 Br8 O8",
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"formula_anonymous": "A2B2C3",
"energy": -152.70362373,
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"updated_at": "2021-11-28T01:35:14.673000Z",
"spacegroup": 62
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{
"id": "mp-756941",
"created_at": "2022-09-04T14:42:56.636735Z",
"structure_string": "Li4 Fe4 O12\n1.0\n4.900580 0.000000 0.000000\n0.000000 4.972526 0.000000\n0.000000 0.000000 8.119357\nLi Fe O\n4 4 12\ndirect\n0.000000 0.750000 0.696879 Li\n0.500000 0.750000 0.803121 Li\n0.000000 0.250000 0.303121 Li\n0.500000 0.250000 0.196879 Li\n0.000000 0.750000 0.095420 Fe\n0.500000 0.750000 0.404580 Fe\n0.000000 0.250000 0.904580 Fe\n0.500000 0.250000 0.595420 Fe\n0.250000 0.903152 0.250000 O\n0.304225 0.928680 0.580897 O\n0.195775 0.928680 0.919103 O\n0.695775 0.071320 0.419103 O\n0.804225 0.071320 0.080897 O\n0.750000 0.096848 0.750000 O\n0.250000 0.403152 0.750000 O\n0.195775 0.428680 0.080897 O\n0.304225 0.428680 0.419103 O\n0.804225 0.571320 0.919103 O\n0.695775 0.571320 0.580897 O\n0.750000 0.596848 0.250000 O\n",
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"formula_full": "Li4 Fe4 O12",
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},
{
"id": "mp-756940",
"created_at": "2022-09-04T14:39:34.914992Z",
"structure_string": "Li1 Ti1 V3 O10\n1.0\n4.722554 4.663231 0.000000\n-4.722554 4.663231 0.000000\n0.000000 0.169265 4.649653\nLi Ti V O\n1 1 3 10\ndirect\n0.999755 0.000245 0.000000 Li\n0.250042 0.749958 0.500000 Ti\n0.750768 0.249232 0.500000 V\n0.250224 0.250033 0.378840 V\n0.749967 0.749776 0.621160 V\n0.757105 0.465633 0.701667 O\n0.235008 0.234875 0.730498 O\n0.534367 0.242895 0.298333 O\n0.963082 0.239848 0.269281 O\n0.760152 0.036918 0.730719 O\n0.235902 0.977379 0.267408 O\n0.022621 0.764098 0.732592 O\n0.480640 0.754756 0.707833 O\n0.765125 0.764992 0.269502 O\n0.245244 0.519360 0.292167 O\n",
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"elements": [
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"volume_molar": 8.221935093319535,
"formula_full": "Li1 Ti1 V3 O10",
"formula_reduced": "LiTiV3O10",
"formula_anonymous": "ABC3D10",
"energy": -124.54463136,
"energy_per_atom": -8.302975424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.57463136,
"band_gap": 1.5159,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.448000Z",
"spacegroup": 5
},
{
"id": "mp-756939",
"created_at": "2022-09-04T14:41:21.329394Z",
"structure_string": "Li4 Mn3 Te1 O12\n1.0\n5.033696 0.008224 0.000000\n0.007693 4.914669 0.000000\n0.000000 0.000000 8.246190\nLi Mn Te O\n4 3 1 12\ndirect\n0.000000 0.000000 0.705708 Li\n0.000000 0.500000 0.808229 Li\n0.500000 0.000000 0.317777 Li\n0.500000 0.500000 0.199932 Li\n0.000000 0.500000 0.419906 Mn\n0.500000 0.000000 0.902117 Mn\n0.500000 0.500000 0.604527 Mn\n0.000000 0.000000 0.101588 Te\n0.158073 0.244987 0.260390 O\n0.169805 0.305719 0.591801 O\n0.175818 0.204397 0.924529 O\n0.329996 0.692081 0.428575 O\n0.327900 0.794839 0.082326 O\n0.344043 0.754326 0.753030 O\n0.655957 0.245674 0.753030 O\n0.672100 0.205161 0.082326 O\n0.670004 0.307919 0.428575 O\n0.824182 0.795603 0.924529 O\n0.830195 0.694281 0.591801 O\n0.841927 0.755012 0.260390 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.168987019045126,
"density_atomic": 0.09803846703631758,
"volume": 204.00155780272613,
"volume_molar": 6.142630481736465,
"formula_full": "Li4 Mn3 Te1 O12",
"formula_reduced": "Li4Mn3TeO12",
"formula_anonymous": "AB3C4D12",
"energy": -134.13530528,
"energy_per_atom": -6.706765264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.88730528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.222000Z",
"spacegroup": 3
}
]
}