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{
"id": "mp-1215606",
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{
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{
"id": "mp-1093850",
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"structure_string": "Na1 Sc1 In2\n1.0\n-6.028607 6.295542 9.062646\n6.028607 -6.295542 9.062646\n6.028607 6.295542 -9.062646\nNa Sc In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Sc\n0.000000 0.257637 0.257637 In\n0.000000 0.742363 0.742363 In\n",
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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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{
"id": "mp-1245405",
"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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"density": 3.2285560243185505,
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"volume": 244.0295792419437,
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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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"formula_full": "Rb6 P6 H8 O24",
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{
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"structure_string": "Tb2 Zn1 Cu1\n1.0\n3.544139 0.000000 0.000000\n0.000000 3.544139 0.000000\n0.000000 0.000000 7.050668\nTb Zn Cu\n2 1 1\ndirect\n0.500000 0.500000 0.245380 Tb\n0.500000 0.500000 0.754620 Tb\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n",
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{
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"structure_string": "Ca1 Fe1 O2\n1.0\n4.003489 0.000000 0.000000\n0.000000 4.003489 0.000000\n0.000000 0.000000 3.231152\nCa Fe O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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{
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"structure_string": "As4 N2 Cl2 O7\n1.0\n2.674960 -4.609222 0.000000\n2.674960 4.609222 0.000000\n0.000000 0.000000 11.705405\nAs N Cl O\n4 2 2 7\ndirect\n0.667081 0.332919 0.784095 As\n0.332919 0.667081 0.784095 As\n0.332919 0.667081 0.215905 As\n0.667081 0.332919 0.215905 As\n0.675398 0.324602 0.500000 N\n0.324602 0.675398 0.500000 N\n0.000000 0.000000 0.674992 Cl\n0.000000 0.000000 0.325008 Cl\n0.500000 0.500000 0.865356 O\n0.500000 0.000000 0.865646 O\n0.000000 0.500000 0.865646 O\n0.500000 0.500000 0.134644 O\n0.500000 0.000000 0.134354 O\n0.000000 0.500000 0.134354 O\n0.000000 0.000000 0.000000 O\n",
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"is_stable": null,
"decomposes_to": null,
"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-1175183",
"created_at": "2022-09-04T14:48:07.541146Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-5.920858 -0.163027 0.304178\n-0.724487 -7.320843 7.307068\n-2.087211 7.133448 3.015529\nLi Mn Co O\n14 8 2 24\ndirect\n0.750885 0.165758 0.832543 Li\n0.249175 0.167538 0.834077 Li\n0.889535 0.089666 0.441795 Li\n0.389938 0.088582 0.441232 Li\n0.610040 0.244806 0.225455 Li\n0.110497 0.243696 0.224885 Li\n0.877812 0.408330 0.082493 Li\n0.386665 0.405451 0.083900 Li\n0.613385 0.927860 0.582732 Li\n0.122233 0.924996 0.584138 Li\n0.884899 0.752161 0.758421 Li\n0.371742 0.751862 0.752495 Li\n0.628258 0.581543 0.914193 Li\n0.115129 0.581240 0.908259 Li\n0.743734 0.830236 0.165692 Mn\n0.246996 0.831360 0.167899 Mn\n0.256243 0.503091 0.500977 Mn\n0.752943 0.501942 0.498791 Mn\n0.989751 0.005114 0.995670 Mn\n0.489467 0.004947 0.994882 Mn\n0.010214 0.328272 0.671025 Mn\n0.510504 0.328370 0.671799 Mn\n0.500006 0.666650 0.333328 Co\n0.999997 0.666643 0.333333 Co\n0.173683 0.029411 0.179340 O\n0.674882 0.028420 0.179121 O\n0.826305 0.303909 0.487324 O\n0.325105 0.304909 0.487550 O\n0.692124 0.369132 0.847957 O\n0.191336 0.370546 0.848032 O\n0.307856 0.964206 0.818714 O\n0.808661 0.962799 0.818639 O\n0.684367 0.697058 0.510811 O\n0.201665 0.699354 0.531200 O\n0.798330 0.633964 0.135471 O\n0.315623 0.636253 0.155855 O\n0.454072 0.866468 0.369925 O\n0.957110 0.862504 0.370024 O\n0.545924 0.466846 0.296736 O\n0.042878 0.470815 0.296637 O\n0.932895 0.194281 0.043864 O\n0.433255 0.194351 0.043741 O\n0.067126 0.139103 0.622810 O\n0.566792 0.138912 0.622898 O\n0.960433 0.532852 0.698696 O\n0.463816 0.531635 0.700826 O\n0.536163 0.801663 0.965844 O\n0.039550 0.800497 0.967972 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9622032696613085,
"density_atomic": 0.11028328630532239,
"volume": 435.2427426501478,
"volume_molar": 5.460610543765928,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -331.20505622,
"energy_per_atom": -6.900105337916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.09705622,
"band_gap": 0.5065999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9958023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.062000Z",
"spacegroup": 2
}
]
}