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{
"id": "mp-22421",
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{
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"structure_string": "Li1 Sm4 Mo4 O14\n1.0\n6.570578 -0.011047 3.773517\n2.179720 6.164941 3.773648\n0.040525 0.028657 7.477216\nLi Sm Mo O\n1 4 4 14\ndirect\n0.751278 0.770974 0.739858 Li\n0.490866 0.003725 0.476142 Sm\n0.512589 0.487057 0.502324 Sm\n0.489279 0.493650 0.004406 Sm\n0.008929 0.486694 0.493256 Sm\n0.998993 0.000184 0.004220 Mo\n0.004273 0.003004 0.494969 Mo\n0.492769 0.001143 0.003228 Mo\n0.003369 0.496610 0.001939 Mo\n0.657565 0.086432 0.667692 O\n0.060133 0.659196 0.671365 O\n0.906440 0.351516 0.338687 O\n0.676749 0.666779 0.057073 O\n0.379584 0.375877 0.378002 O\n0.907336 0.324069 0.931379 O\n0.101256 0.087214 0.660766 O\n0.333414 0.907964 0.932856 O\n0.332487 0.342722 0.913271 O\n0.094925 0.664145 0.080854 O\n0.634771 0.631993 0.631079 O\n0.350870 0.890258 0.341037 O\n0.898201 0.917712 0.337122 O\n0.654995 0.092153 0.079548 O\n",
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{
"id": "mp-2283",
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"structure_string": "Zr1 Co1\n1.0\n3.194368 0.000000 0.000000\n0.000000 3.194368 0.000000\n0.000000 0.000000 3.194368\nZr Co\n1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Co\n",
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},
{
"id": "mp-755722",
"created_at": "2022-09-04T14:46:42.735144Z",
"structure_string": "Li2 Mn3 Cr1 O8\n1.0\n5.804107 0.000000 0.000000\n-2.874814 5.193501 0.000000\n-0.021625 -3.365133 4.934162\nLi Mn Cr O\n2 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Cr\n0.720085 0.558035 0.195870 O\n0.231706 0.549745 0.204071 O\n0.243665 0.936153 0.772234 O\n0.761910 0.939116 0.795774 O\n0.238090 0.060884 0.204226 O\n0.756335 0.063847 0.227766 O\n0.768294 0.450255 0.795929 O\n0.279915 0.441965 0.804130 O\n",
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"formula_full": "Li2 Mn3 Cr1 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "mp-998602",
"created_at": "2022-09-04T14:46:42.739203Z",
"structure_string": "Rb2 Os2 O6\n1.0\n6.452837 -2.764938 0.000000\n6.452837 2.764938 0.000000\n5.268105 0.000000 4.640157\nRb Os O\n2 2 6\ndirect\n0.864296 0.864296 0.864296 Rb\n0.135704 0.135704 0.135704 Rb\n0.665825 0.665825 0.665825 Os\n0.334175 0.334175 0.334175 Os\n0.648115 0.055141 0.468228 O\n0.468228 0.648115 0.055141 O\n0.055141 0.468228 0.648115 O\n0.351885 0.944859 0.531772 O\n0.944859 0.531772 0.351885 O\n0.531772 0.351885 0.944859 O\n",
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"density": 6.492585281064267,
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"volume": 165.5765247380916,
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"formula_full": "Rb2 Os2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 148
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{
"id": "mp-1099822",
"created_at": "2022-09-04T14:46:51.808226Z",
"structure_string": "Rb4 Mo4 O10\n1.0\n-2.990098 3.025279 8.147816\n2.990098 -3.025279 8.147816\n2.990098 3.025279 -8.147816\nRb Mo O\n4 4 10\ndirect\n0.905311 0.387876 0.516600 Rb\n0.094689 0.611290 0.482565 Rb\n0.371276 0.887876 0.482565 Rb\n0.628724 0.111290 0.516600 Rb\n0.000000 0.016182 0.016182 Mo\n0.500000 0.516182 0.016182 Mo\n0.684683 0.707945 0.892627 Mo\n0.315317 0.207945 0.023262 Mo\n0.254806 0.260410 0.503234 O\n0.745194 0.248428 0.005604 O\n0.257176 0.760410 0.005604 O\n0.742824 0.748428 0.503234 O\n0.888960 0.873811 0.036038 O\n0.111040 0.147078 0.984851 O\n0.337773 0.373811 0.984851 O\n0.662227 0.647078 0.036038 O\n0.579880 0.410981 0.490861 O\n0.420120 0.910981 0.831101 O\n",
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"formula_full": "Rb4 Mo4 O10",
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{
"id": "mp-1016073",
"created_at": "2022-09-04T14:46:42.735113Z",
"structure_string": "Cr12 N24\n1.0\n5.293441 -9.168508 0.000000\n5.293441 9.168508 0.000000\n0.000000 0.000000 11.042885\nCr N\n12 24\ndirect\n0.430445 0.569555 0.105038 Cr\n0.430445 0.860890 0.105038 Cr\n0.139110 0.569555 0.105038 Cr\n0.569555 0.430445 0.894962 Cr\n0.569555 0.139110 0.894962 Cr\n0.860890 0.430445 0.894962 Cr\n0.569555 0.430445 0.605038 Cr\n0.569555 0.139110 0.605038 Cr\n0.860890 0.430445 0.605038 Cr\n0.430445 0.569555 0.394962 Cr\n0.430445 0.860890 0.394962 Cr\n0.139110 0.569555 0.394962 Cr\n0.000000 0.500000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.513732 0.756866 0.084491 N\n0.243134 0.756866 0.084491 N\n0.243134 0.486268 0.084491 N\n0.486268 0.243134 0.915509 N\n0.756866 0.243134 0.915509 N\n0.756866 0.513732 0.915509 N\n0.486268 0.243134 0.584491 N\n0.756866 0.243134 0.584491 N\n0.756866 0.513732 0.584491 N\n0.513732 0.756866 0.415509 N\n0.243134 0.756866 0.415509 N\n0.243134 0.486268 0.415509 N\n0.934018 0.467009 0.750000 N\n0.532991 0.467009 0.750000 N\n0.532991 0.065982 0.750000 N\n0.065982 0.532991 0.250000 N\n0.467009 0.532991 0.250000 N\n0.467009 0.934018 0.250000 N\n",
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{
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"structure_string": "Li1 V3 O6\n1.0\n4.391760 2.611006 0.000000\n-4.391760 2.611006 0.000000\n0.000000 1.794502 4.943418\nLi V O\n1 3 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.338743 0.661257 0.000000 V\n0.000000 0.000000 0.000000 V\n0.661257 0.338743 0.000000 V\n0.261979 0.261979 0.216739 O\n0.922690 0.602850 0.201490 O\n0.602850 0.922690 0.201490 O\n0.077310 0.397150 0.798510 O\n0.738021 0.738021 0.783261 O\n0.397150 0.077310 0.798510 O\n",
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"formula_full": "Li1 V3 O6",
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{
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"structure_string": "Y2 Cu4 O8\n1.0\n-2.857749 2.857749 4.817412\n2.857749 -2.857749 4.817412\n2.857749 2.857749 -4.817412\nY Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Y\n0.875000 0.625000 0.250000 Cu\n0.375000 0.625000 0.750000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.250000 Cu\n0.345354 0.989483 0.938271 O\n0.051212 0.407083 0.061729 O\n0.698788 0.842917 0.438271 O\n0.404646 0.260517 0.561729 O\n0.157083 0.595354 0.855871 O\n0.739483 0.301212 0.144129 O\n0.592917 0.654646 0.644129 O\n0.010517 0.948788 0.355871 O\n",
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"formula_full": "Y2 Cu4 O8",
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{
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"structure_string": "Sr1 Nb2 Cu1 O7\n1.0\n-1.985987 1.985987 9.238931\n1.985987 -1.985987 9.238931\n1.985987 1.985987 -9.238931\nSr Nb Cu O\n1 2 1 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.615368 0.615368 0.000000 Nb\n0.384632 0.384632 0.000000 Nb\n0.750000 0.250000 0.500000 Cu\n0.719894 0.719894 0.000000 O\n0.606439 0.106439 0.500000 O\n0.893561 0.393561 0.500000 O\n0.280106 0.280106 0.000000 O\n0.099390 0.599390 0.500000 O\n0.400610 0.900610 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Mg4 Cr8 O16\n1.0\n5.099585 0.000000 0.000000\n0.000000 5.872738 0.000000\n0.000000 0.000000 10.243614\nMg Cr O\n4 8 16\ndirect\n0.855514 0.000000 0.500000 Mg\n0.144486 0.500000 0.000000 Mg\n0.531694 0.000000 0.000000 Mg\n0.468306 0.500000 0.500000 Mg\n0.511035 0.500000 0.235733 Cr\n0.511035 0.500000 0.764267 Cr\n0.488965 0.000000 0.264267 Cr\n0.488965 0.000000 0.735733 Cr\n0.000000 0.250000 0.250000 Cr\n0.000000 0.750000 0.750000 Cr\n0.000000 0.750000 0.250000 Cr\n0.000000 0.250000 0.750000 Cr\n0.855270 0.500000 0.141675 O\n0.855270 0.500000 0.858325 O\n0.144730 0.000000 0.358325 O\n0.144730 0.000000 0.641675 O\n0.192475 0.500000 0.347686 O\n0.192475 0.500000 0.652314 O\n0.807525 0.000000 0.152314 O\n0.807525 0.000000 0.847686 O\n0.665724 0.253313 0.361920 O\n0.665724 0.746687 0.638080 O\n0.334276 0.753313 0.138080 O\n0.334276 0.246687 0.861920 O\n0.334276 0.246687 0.138080 O\n0.334276 0.753313 0.861920 O\n0.665724 0.746687 0.361920 O\n0.665724 0.253313 0.638080 O\n",
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"energy_uncorrected": -206.00710761,
"band_gap": 2.712,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.301000Z",
"spacegroup": 59
},
{
"id": "mp-1378486",
"created_at": "2022-09-04T14:46:42.749389Z",
"structure_string": "Fe8 O12\n1.0\n1.509704 -4.954647 0.000000\n1.509704 4.954647 0.000000\n0.000000 0.000000 15.917065\nFe O\n8 12\ndirect\n0.634697 0.365303 0.047394 Fe\n0.365303 0.634697 0.952606 Fe\n0.634697 0.365303 0.452606 Fe\n0.365303 0.634697 0.547394 Fe\n0.096207 0.903793 0.647299 Fe\n0.903793 0.096207 0.352701 Fe\n0.903793 0.096207 0.147299 Fe\n0.096207 0.903793 0.852701 Fe\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.471294 0.528706 0.852519 O\n0.528706 0.471294 0.147481 O\n0.528706 0.471294 0.352519 O\n0.471294 0.528706 0.647481 O\n0.728113 0.271887 0.927494 O\n0.271887 0.728113 0.072506 O\n0.271887 0.728113 0.427494 O\n0.728113 0.271887 0.572506 O\n0.179443 0.820557 0.750000 O\n0.820557 0.179443 0.250000 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.454350681342173,
"density_atomic": 0.08399094863212975,
"volume": 238.12089666468222,
"volume_molar": 7.169987788060654,
"formula_full": "Fe8 O12",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -155.77406041,
"energy_per_atom": -7.7887030205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.48206041,
"band_gap": 0.5554000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.003833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.497000Z",
"spacegroup": 63
}
]
}