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{
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{
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"structure_string": "Cr5 Se8\n1.0\n3.624584 5.808177 0.000000\n-3.624584 5.808177 0.000000\n0.000000 5.673743 6.313821\nCr Se\n5 8\ndirect\n0.000000 0.000000 0.000000 Cr\n0.270795 0.270795 0.985797 Cr\n0.729205 0.729205 0.014203 Cr\n0.271671 0.728329 0.500000 Cr\n0.728329 0.271671 0.500000 Cr\n0.979334 0.979334 0.322354 Se\n0.020666 0.020666 0.677646 Se\n0.453310 0.453310 0.333033 Se\n0.546690 0.546690 0.666967 Se\n0.030797 0.543362 0.171343 Se\n0.543362 0.030797 0.171343 Se\n0.969203 0.456638 0.828657 Se\n0.456638 0.969203 0.828657 Se\n",
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{
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"structure_string": "Rb1 Al1 O3\n1.0\n3.944070 0.000000 0.000000\n0.000000 3.944070 0.000000\n0.000000 0.000000 3.944070\nRb Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Nd12 Ga6 Fe22\n1.0\n8.124471 0.000000 0.000000\n0.000000 8.124471 0.000000\n4.062235 4.062235 11.731738\nNd Ga Fe\n12 6 22\ndirect\n0.353420 0.853420 0.628398 Nd\n0.018181 0.518181 0.628398 Nd\n0.518181 0.353420 0.628398 Nd\n0.853420 0.018181 0.628398 Nd\n0.641443 0.141443 0.377819 Nd\n0.980738 0.480738 0.377819 Nd\n0.480738 0.641443 0.377819 Nd\n0.141443 0.980738 0.377819 Nd\n0.394713 0.394713 0.210574 Nd\n0.894713 0.894713 0.210574 Nd\n0.605334 0.605334 0.789332 Nd\n0.105334 0.105334 0.789332 Nd\n0.750363 0.750363 0.499275 Ga\n0.250362 0.250362 0.499275 Ga\n0.525537 0.025537 0.190747 Ga\n0.283716 0.783716 0.190747 Ga\n0.783716 0.525537 0.190747 Ga\n0.025537 0.283716 0.190747 Ga\n0.237379 0.737379 0.882109 Fe\n0.880512 0.380512 0.882109 Fe\n0.380512 0.237379 0.882109 Fe\n0.737379 0.880512 0.882109 Fe\n0.769030 0.269030 0.112012 Fe\n0.118957 0.618957 0.112012 Fe\n0.618957 0.769030 0.112012 Fe\n0.269030 0.118957 0.112012 Fe\n0.711097 0.568867 0.998685 Fe\n0.290217 0.432448 0.998685 Fe\n0.790217 0.068867 0.998685 Fe\n0.211097 0.932448 0.998685 Fe\n0.568867 0.290217 0.998685 Fe\n0.432448 0.711097 0.998685 Fe\n0.068867 0.211097 0.998685 Fe\n0.932448 0.790217 0.998685 Fe\n0.000507 0.500507 0.998985 Fe\n0.500507 0.000507 0.998985 Fe\n0.479754 0.979754 0.812460 Fe\n0.707786 0.207786 0.812460 Fe\n0.207786 0.479754 0.812460 Fe\n0.979754 0.707786 0.812460 Fe\n",
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"formula_full": "Nd12 Ga6 Fe22",
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"energy": -267.76386843,
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{
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"created_at": "2022-09-04T14:44:27.545340Z",
"structure_string": "Y4 Cu2 O8\n1.0\n2.756504 -5.957052 0.000000\n2.756504 5.957052 0.000000\n0.000000 0.000000 5.510050\nY Cu O\n4 2 8\ndirect\n0.654219 0.345781 0.000000 Y\n0.345781 0.654219 0.000000 Y\n0.845781 0.154219 0.500000 Y\n0.154219 0.845781 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.704727 0.704727 0.205302 O\n0.508396 0.008396 0.250000 O\n0.008396 0.508396 0.250000 O\n0.204727 0.204727 0.294698 O\n0.795273 0.795273 0.705302 O\n0.991604 0.491604 0.750000 O\n0.491604 0.991604 0.750000 O\n0.295273 0.295273 0.794698 O\n",
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"formula_full": "Y4 Cu2 O8",
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{
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"structure_string": "Gd1 Th1 O3\n1.0\n4.588930 0.000000 0.000000\n0.000000 4.588930 0.000000\n0.000000 0.000000 4.588930\nGd Th O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Th\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 7.514163318402116,
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{
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"created_at": "2022-09-04T14:44:29.954701Z",
"structure_string": "Na4 Ti4 P8 O28\n1.0\n8.036569 0.000000 0.000000\n0.000000 7.479749 0.000000\n0.000000 3.636885 9.152186\nNa Ti P O\n4 4 8 28\ndirect\n0.977560 0.715586 0.790032 Na\n0.477560 0.284414 0.709968 Na\n0.022440 0.284414 0.209968 Na\n0.522440 0.715586 0.290032 Na\n0.509413 0.739034 0.749504 Ti\n0.009413 0.260966 0.750496 Ti\n0.490587 0.260966 0.250496 Ti\n0.990587 0.739034 0.249504 Ti\n0.713089 0.327873 0.953496 P\n0.213089 0.672127 0.546504 P\n0.286911 0.672127 0.046504 P\n0.786911 0.327873 0.453496 P\n0.756158 0.929395 0.954348 P\n0.256158 0.070605 0.545652 P\n0.243842 0.070605 0.045652 P\n0.743842 0.929395 0.454348 P\n0.657381 0.126480 0.937766 O\n0.157381 0.873520 0.562234 O\n0.342619 0.873520 0.062234 O\n0.842619 0.126480 0.437766 O\n0.393114 0.630534 0.602543 O\n0.893114 0.369466 0.897457 O\n0.606886 0.369466 0.397457 O\n0.106886 0.630534 0.102543 O\n0.714628 0.818072 0.617565 O\n0.214628 0.181928 0.882435 O\n0.285372 0.181928 0.382435 O\n0.785372 0.818072 0.117565 O\n0.417503 0.011550 0.635431 O\n0.917503 0.988450 0.864569 O\n0.582497 0.988450 0.364569 O\n0.082497 0.011550 0.135431 O\n0.913261 0.466054 0.351163 O\n0.413261 0.533946 0.148837 O\n0.086739 0.533946 0.648837 O\n0.586739 0.466054 0.851163 O\n0.200255 0.692695 0.386669 O\n0.700255 0.307305 0.113331 O\n0.799745 0.307305 0.613331 O\n0.299745 0.692695 0.886669 O\n0.862865 0.824167 0.391189 O\n0.362865 0.175833 0.108811 O\n0.137135 0.175833 0.608811 O\n0.637135 0.824167 0.891189 O\n",
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{
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{
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"structure_string": "Mn3 Te1 O8\n1.0\n5.331304 -3.001847 0.000000\n5.331304 3.001847 0.000000\n3.641081 0.000000 4.916952\nMn Te O\n3 1 8\ndirect\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Te\n0.724730 0.724730 0.724730 O\n0.285717 0.728996 0.728996 O\n0.728996 0.728996 0.285717 O\n0.728996 0.285717 0.728996 O\n0.271004 0.714283 0.271004 O\n0.271004 0.271004 0.714283 O\n0.714283 0.271004 0.271004 O\n0.275270 0.275270 0.275270 O\n",
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{
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{
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"formula_reduced": "TiVP",
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"updated_at": "2021-11-28T01:36:45.509000Z",
"spacegroup": 62
},
{
"id": "mp-1185387",
"created_at": "2022-09-04T14:44:29.984198Z",
"structure_string": "Li1 Nd1 O3\n1.0\n3.772144 0.000000 0.000000\n0.000000 3.772144 0.000000\n0.000000 0.000000 3.772144\nLi Nd O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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],
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"formula_full": "Li1 Nd1 O3",
"formula_reduced": "LiNdO3",
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]
}