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{
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{
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{
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{
"id": "mp-1203178",
"created_at": "2022-09-04T14:48:07.498553Z",
"structure_string": "Tb4 Ga21 Ni10\n1.0\n2.038656 10.426494 0.000000\n-2.038656 10.426494 0.000000\n0.000000 8.628579 12.819350\nTb Ga Ni\n4 21 10\ndirect\n0.880223 0.880223 0.333965 Tb\n0.119777 0.119777 0.666035 Tb\n0.228984 0.228984 0.176642 Tb\n0.771016 0.771016 0.823358 Tb\n0.459999 0.459999 0.368852 Ga\n0.540001 0.540001 0.631148 Ga\n0.798761 0.798761 0.003306 Ga\n0.201239 0.201239 0.996694 Ga\n0.702550 0.702550 0.496731 Ga\n0.297450 0.297450 0.503269 Ga\n0.884031 0.884031 0.551603 Ga\n0.115969 0.115969 0.448397 Ga\n0.614429 0.614429 0.298228 Ga\n0.385571 0.385571 0.701772 Ga\n0.752141 0.752141 0.294751 Ga\n0.247859 0.247859 0.705249 Ga\n0.602110 0.602110 0.002724 Ga\n0.397890 0.397890 0.997276 Ga\n0.994084 0.994084 0.090448 Ga\n0.005916 0.005916 0.909552 Ga\n0.935282 0.935282 0.795721 Ga\n0.064718 0.064718 0.204279 Ga\n0.500000 0.500000 0.500000 Ga\n0.372669 0.372669 0.195970 Ga\n0.627331 0.627331 0.804030 Ga\n0.498260 0.498260 0.185386 Ni\n0.501740 0.501740 0.814614 Ni\n0.866863 0.866863 0.104910 Ni\n0.133137 0.133137 0.895090 Ni\n0.751476 0.751476 0.613759 Ni\n0.248524 0.248524 0.386241 Ni\n0.652601 0.652601 0.113667 Ni\n0.347399 0.347399 0.886333 Ni\n0.975580 0.975580 0.607344 Ni\n0.024420 0.024420 0.392656 Ni\n",
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{
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"created_at": "2022-09-04T14:48:07.500777Z",
"structure_string": "Ca7 Mn2 N6\n1.0\n6.797589 -0.251355 0.044736\n9.807490 5.848718 0.000000\n0.112166 -0.188088 5.782281\nCa Mn N\n7 2 6\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.349601 0.500000 Ca\n0.000000 0.650399 0.500000 Ca\n0.708266 0.991425 0.819194 Ca\n0.708266 0.300310 0.819194 Ca\n0.291734 0.008575 0.180807 Ca\n0.291734 0.699690 0.180807 Ca\n0.371231 0.814384 0.634161 Mn\n0.628769 0.185616 0.365839 Mn\n0.402163 0.956325 0.754699 N\n0.402163 0.641512 0.754699 N\n0.597837 0.043675 0.245301 N\n0.597837 0.358488 0.245301 N\n0.640108 0.679946 0.336896 N\n0.359892 0.320054 0.663104 N\n",
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"formula_full": "Ca7 Mn2 N6",
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{
"id": "mp-734561",
"created_at": "2022-09-04T14:48:07.507018Z",
"structure_string": "Rb6 P6 H8 O24\n1.0\n8.708768 0.000000 0.000000\n0.634044 -9.701002 0.000000\n-3.621599 4.582763 -7.846649\nRb P H O\n6 6 8 24\ndirect\n0.405829 0.666833 0.186244 Rb\n0.594171 0.333167 0.813756 Rb\n0.143928 0.068166 0.274371 Rb\n0.856072 0.931834 0.725629 Rb\n0.256640 0.680555 0.695998 Rb\n0.743360 0.319445 0.304002 Rb\n0.913645 0.695307 0.298608 P\n0.086355 0.304693 0.701392 P\n0.748134 0.778057 0.026725 P\n0.251866 0.221943 0.973275 P\n0.953720 0.606483 0.832063 P\n0.046280 0.393517 0.167937 P\n0.621870 0.963793 0.885740 H\n0.378130 0.036207 0.114260 H\n0.507454 0.914257 0.117375 H\n0.492546 0.085743 0.882625 H\n0.402458 0.942941 0.589904 H\n0.597542 0.057059 0.410096 H\n0.212712 0.881510 0.482189 H\n0.787288 0.118490 0.517811 H\n0.030465 0.802880 0.479676 O\n0.969535 0.197120 0.520324 O\n0.879817 0.803977 0.207903 O\n0.120183 0.196023 0.792097 O\n0.020618 0.571707 0.196785 O\n0.979382 0.428293 0.803215 O\n0.752514 0.607515 0.256870 O\n0.247486 0.392485 0.743130 O\n0.788728 0.921457 0.018834 O\n0.211272 0.078543 0.981166 O\n0.571449 0.734246 0.997877 O\n0.428551 0.265754 0.002123 O\n0.794788 0.619157 0.889497 O\n0.205212 0.380843 0.110503 O\n0.887529 0.599333 0.663082 O\n0.112471 0.400667 0.336918 O\n0.102747 0.725710 0.975188 O\n0.897253 0.274290 0.024812 O\n0.470657 0.011070 0.192587 O\n0.529343 0.988930 0.807413 O\n0.315563 0.913204 0.476629 O\n0.684437 0.086796 0.523371 O\n0.455589 0.448551 0.493577 O\n0.544411 0.551449 0.506423 O\n",
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{
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{
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.60694432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4870055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.377000Z",
"spacegroup": 65
},
{
"id": "mp-1359041",
"created_at": "2022-09-04T14:48:06.472730Z",
"structure_string": "Ca4 Ti4 As4 O20\n1.0\n7.982536 0.000000 0.000000\n0.000000 5.974289 0.000000\n0.000000 0.257788 9.251182\nCa Ti As O\n4 4 4 20\ndirect\n0.059135 0.486775 0.941987 Ca\n0.409296 0.000168 0.381682 Ca\n0.559135 0.513225 0.058013 Ca\n0.909296 0.999832 0.618318 Ca\n0.009594 0.791919 0.267888 Ti\n0.502904 0.729402 0.725945 Ti\n0.509594 0.208081 0.732112 Ti\n0.002904 0.270598 0.274055 Ti\n0.320925 0.959760 0.018759 As\n0.149764 0.522356 0.571566 As\n0.820925 0.040240 0.981241 As\n0.649764 0.477644 0.428434 As\n0.158016 0.040365 0.241684 O\n0.348352 0.475967 0.645043 O\n0.658016 0.959635 0.758316 O\n0.848352 0.524033 0.354957 O\n0.473520 0.873225 0.147725 O\n0.016758 0.614608 0.700985 O\n0.973520 0.126775 0.852275 O\n0.516758 0.385392 0.299015 O\n0.431632 0.205302 0.929631 O\n0.090641 0.274512 0.494098 O\n0.931632 0.794698 0.070369 O\n0.590641 0.725488 0.505902 O\n0.363642 0.718882 0.898057 O\n0.166252 0.739646 0.446614 O\n0.863642 0.281118 0.101943 O\n0.666252 0.260354 0.553386 O\n0.128391 0.502096 0.200592 O\n0.370333 0.009106 0.648865 O\n0.628391 0.497904 0.799408 O\n0.870333 0.990894 0.351135 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"As",
"O"
],
"chemical_system": "As-Ca-O-Ti",
"density": 3.656345096763575,
"density_atomic": 0.07253132984096546,
"volume": 441.18865695919595,
"volume_molar": 8.302813106011348,
"formula_full": "Ca4 Ti4 As4 O20",
"formula_reduced": "CaTiAsO5",
"formula_anonymous": "ABCD5",
"energy": -247.52058889,
"energy_per_atom": -7.7350184028125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.78058889,
"band_gap": 1.7906,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.692000Z",
"spacegroup": 4
}
]
}