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{
"id": "mp-1048485",
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"structure_string": "Ca2 Mo4 O12\n1.0\n5.565767 0.000000 0.000000\n0.000000 5.460913 0.000000\n0.000000 5.403584 7.759702\nCa Mo O\n2 4 12\ndirect\n0.701810 0.759282 0.751919 Ca\n0.298190 0.759282 0.251919 Ca\n0.241394 0.498494 0.998244 Mo\n0.753145 0.000728 0.999076 Mo\n0.758606 0.498494 0.498244 Mo\n0.246855 0.000728 0.499076 Mo\n0.964044 0.154870 0.542588 O\n0.047949 0.747985 0.456163 O\n0.478283 0.820214 0.969202 O\n0.531910 0.249239 0.032505 O\n0.521717 0.820214 0.469202 O\n0.468090 0.249239 0.532505 O\n0.035956 0.154870 0.042588 O\n0.952051 0.747985 0.956163 O\n0.769139 0.334409 0.744708 O\n0.230861 0.334409 0.244708 O\n0.268403 0.686133 0.756033 O\n0.731597 0.686133 0.256033 O\n",
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{
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"formula_full": "Ti4 Fe4 O12",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:25.735000Z",
"spacegroup": 148
},
{
"id": "mp-1031296",
"created_at": "2022-09-04T14:44:23.647491Z",
"structure_string": "K1 Na1 Mg6 O7\n1.0\n8.235840 -0.000000 0.000000\n0.000000 4.635152 0.000000\n0.000000 0.000000 4.635152\nK Na Mg O\n1 1 6 7\ndirect\n0.032316 -0.000000 -0.000000 K\n0.498291 -0.000000 -0.000000 Na\n0.995228 0.500000 0.500000 Mg\n0.498702 0.500000 0.500000 Mg\n0.247869 -0.000000 0.500000 Mg\n0.750288 -0.000000 0.500000 Mg\n0.247869 0.500000 0.000000 Mg\n0.750288 0.500000 -0.000000 Mg\n0.750892 0.000000 -0.000000 O\n0.246984 0.500000 0.500000 O\n0.746714 0.500000 0.500000 O\n0.010386 0.000000 0.500000 O\n0.481893 0.000000 0.500000 O\n0.010386 0.500000 0.000000 O\n0.481893 0.500000 -0.000000 O\n",
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"elements": [
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"density": 3.002246202529952,
"density_atomic": 0.08477257929493517,
"volume": 176.9440086022744,
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"formula_full": "K1 Na1 Mg6 O7",
"formula_reduced": "KNaMg6O7",
"formula_anonymous": "ABC6D7",
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"spacegroup": 99
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{
"id": "mp-1186942",
"created_at": "2022-09-04T14:44:23.651247Z",
"structure_string": "Sc2 Ga1 Ni1\n1.0\n0.000000 3.264281 3.264281\n3.264281 0.000000 3.264281\n3.264281 3.264281 0.000000\nSc Ga Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ni\n",
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"density_atomic": 0.05749993902077309,
"volume": 69.56529116587261,
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"formula_full": "Sc2 Ga1 Ni1",
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{
"id": "mp-755340",
"created_at": "2022-09-04T14:44:23.659034Z",
"structure_string": "Tb2 Se1 O2\n1.0\n1.936772 -3.354588 0.000000\n1.936772 3.354588 0.000000\n0.000000 0.000000 6.871256\nTb Se O\n2 1 2\ndirect\n0.333333 0.666667 0.290688 Tb\n0.666667 0.333333 0.709312 Tb\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.625509 O\n0.666667 0.333333 0.374491 O\n",
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"density": 7.9749814940921295,
"density_atomic": 0.055999763452552746,
"volume": 89.2860914356608,
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"formula_full": "Tb2 Se1 O2",
"formula_reduced": "Tb2SeO2",
"formula_anonymous": "AB2C2",
"energy": -40.08499675,
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"updated_at": "2021-11-28T01:36:37.695000Z",
"spacegroup": 164
},
{
"id": "mp-752978",
"created_at": "2022-09-04T14:44:23.669031Z",
"structure_string": "Mn6 O4 F8\n1.0\n-4.791154 0.000008 -0.000005\n-0.000015 4.755874 -6.417863\n0.000005 -4.754748 -3.207799\nMn O F\n6 4 8\ndirect\n0.461116 0.990172 0.497462 Mn\n0.499945 0.666655 0.166680 Mn\n0.538873 0.343155 0.835882 Mn\n0.999984 0.666684 0.666627 Mn\n0.961149 0.343147 0.335877 Mn\n0.038870 0.990182 0.997450 Mn\n0.813967 0.449327 0.629271 O\n0.686044 0.449327 0.129271 O\n0.313969 0.884008 0.204069 O\n0.186045 0.884008 0.704065 O\n0.789198 0.764031 0.969523 F\n0.802648 0.091678 0.293474 F\n0.697359 0.091678 0.793472 F\n0.710812 0.764031 0.469523 F\n0.289202 0.569304 0.863814 F\n0.302651 0.241655 0.539864 F\n0.210809 0.569304 0.363814 F\n0.197360 0.241655 0.039864 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.1314392142656615,
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"volume": 219.2969116824822,
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"formula_full": "Mn6 O4 F8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 14
},
{
"id": "mp-26681",
"created_at": "2022-09-04T14:44:23.668351Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n-6.352270 0.000000 0.000000\n-0.902477 -6.413116 0.000000\n-2.679301 -0.155829 6.314826\nLi V P O\n2 2 4 14\ndirect\n0.709243 0.001834 0.831781 Li\n0.290757 0.998166 0.168219 Li\n0.907498 0.355704 0.213463 V\n0.092502 0.644296 0.786537 V\n0.214813 0.130918 0.768613 P\n0.343660 0.389781 0.358113 P\n0.656340 0.610219 0.641887 P\n0.785187 0.869082 0.231387 P\n0.390314 0.048830 0.859650 O\n0.937118 0.028508 0.244387 O\n0.353188 0.209778 0.531517 O\n0.215714 0.310525 0.235600 O\n0.055628 0.330379 0.888072 O\n0.594393 0.404503 0.215581 O\n0.779198 0.409045 0.522886 O\n0.220802 0.590955 0.477114 O\n0.405607 0.595497 0.784419 O\n0.944372 0.669621 0.111928 O\n0.784286 0.689475 0.764400 O\n0.646812 0.790222 0.468483 O\n0.062882 0.971492 0.755613 O\n0.609686 0.951170 0.140350 O\n",
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"elements": [
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],
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"density": 2.992826027245275,
"density_atomic": 0.08551912479664124,
"volume": 257.2523988325948,
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"spacegroup": 2
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{
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"formula_full": "Dy1 Bi2 Cl1 O4",
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{
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"created_at": "2022-09-04T14:44:23.651744Z",
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"spacegroup": 19
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{
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"structure_string": "Gd2 As2 O8\n1.0\n-2.549537 2.549537 5.754664\n2.549537 -2.549537 5.754664\n2.549537 2.549537 -5.754664\nGd As O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Gd\n0.250000 0.750000 0.500000 Gd\n0.000000 0.000000 0.000000 As\n0.750000 0.250000 0.500000 As\n0.671535 0.068133 0.896034 O\n0.577901 0.474499 0.396034 O\n0.224499 0.328465 0.396598 O\n0.818133 0.422099 0.896598 O\n0.931867 0.827901 0.603402 O\n0.525501 0.921535 0.103402 O\n0.078465 0.181867 0.603966 O\n0.172099 0.775501 0.103966 O\n",
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{
"id": "mp-774418",
"created_at": "2022-09-04T14:44:23.677270Z",
"structure_string": "Ti1 V3 P6 O24\n1.0\n7.637849 -4.278046 0.000000\n7.637849 4.278046 0.000000\n5.241667 0.000000 7.011658\nTi V P O\n1 3 6 24\ndirect\n0.139792 0.139792 0.139792 Ti\n0.860222 0.860222 0.860222 V\n0.641485 0.641485 0.641485 V\n0.359638 0.359638 0.359638 V\n0.533080 0.966415 0.250889 P\n0.250889 0.533080 0.966415 P\n0.966415 0.250889 0.533080 P\n0.032015 0.747517 0.469719 P\n0.747517 0.469719 0.032015 P\n0.469719 0.032015 0.747517 P\n0.497782 0.863353 0.714800 O\n0.863353 0.714800 0.497782 O\n0.716140 0.940177 0.071284 O\n0.714800 0.497782 0.863353 O\n0.567026 0.784919 0.421162 O\n0.362820 0.994005 0.220870 O\n0.071284 0.716140 0.940177 O\n0.421162 0.567026 0.784919 O\n0.784919 0.421162 0.567026 O\n0.004780 0.775037 0.644338 O\n0.062108 0.919375 0.288419 O\n0.775037 0.644338 0.004780 O\n0.220870 0.362820 0.994005 O\n0.940177 0.071284 0.716140 O\n0.994005 0.220870 0.362820 O\n0.215350 0.569286 0.441946 O\n0.569286 0.441946 0.215350 O\n0.919375 0.288419 0.062108 O\n0.644338 0.004780 0.775037 O\n0.441946 0.215350 0.569286 O\n0.276633 0.504620 0.143002 O\n0.288419 0.062108 0.919375 O\n0.143002 0.276633 0.504620 O\n0.504620 0.143002 0.276633 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "O-P-Ti-V",
"density": 2.792322590543802,
"density_atomic": 0.07420132805842089,
"volume": 458.21282300002497,
"volume_molar": 8.115947406303281,
"formula_full": "Ti1 V3 P6 O24",
"formula_reduced": "TiV3(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -276.75589936,
"energy_per_atom": -8.139879392941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.16789936,
"band_gap": 0.6197999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0000755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.433000Z",
"spacegroup": 146
},
{
"id": "mp-755442",
"created_at": "2022-09-04T14:44:23.687658Z",
"structure_string": "Mn4 Co1 O8\n1.0\n2.909940 5.132193 0.000000\n-2.909940 5.132193 0.000000\n0.000000 3.216347 5.076338\nMn Co O\n4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.726358 0.726358 0.808246 O\n0.714176 0.235696 0.800032 O\n0.235696 0.714176 0.800032 O\n0.251107 0.251107 0.786108 O\n0.748893 0.748893 0.213892 O\n0.764304 0.285824 0.199968 O\n0.285824 0.764304 0.199968 O\n0.273642 0.273642 0.191754 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 4.453843833632094,
"density_atomic": 0.08573848615217812,
"volume": 151.62385742298,
"volume_molar": 7.023847784425819,
"formula_full": "Mn4 Co1 O8",
"formula_reduced": "Mn4CoO8",
"formula_anonymous": "AB4C8",
"energy": -105.88690029999998,
"energy_per_atom": -8.145146176923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.0809003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9999962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.689000Z",
"spacegroup": 12
}
]
}