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{
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{
"id": "mp-756796",
"created_at": "2022-09-04T14:48:09.972448Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n-3.083993 -2.901653 4.229916\n3.084391 2.902033 4.233644\n-5.786261 6.149820 0.000008\nLi Ti V O\n8 4 4 16\ndirect\n0.250000 0.249995 0.249987 Li\n0.750000 0.750006 0.750013 Li\n0.750000 0.249995 0.750013 Li\n0.250000 0.750005 0.249986 Li\n0.000001 0.499994 0.999999 Li\n0.499999 0.000006 0.500001 Li\n0.499999 0.499994 0.999998 Li\n0.000001 0.000006 0.500001 Li\n0.499993 0.999990 0.999992 Ti\n0.000001 0.500009 0.500006 Ti\n0.000007 0.999990 0.999994 Ti\n0.499999 0.500009 0.500007 Ti\n0.250001 0.749995 0.749992 V\n0.749999 0.749993 0.250010 V\n0.750001 0.250007 0.250010 V\n0.250000 0.250005 0.749993 V\n0.500722 0.499871 0.265209 O\n0.000716 0.999867 0.765205 O\n0.999279 0.500131 0.265209 O\n0.499286 0.000130 0.765205 O\n0.000723 0.499870 0.734795 O\n0.500712 0.999867 0.234792 O\n0.499276 0.500132 0.734795 O\n0.999286 0.000130 0.234791 O\n0.250185 0.230025 0.999556 O\n0.750185 0.730029 0.499553 O\n0.249816 0.769972 0.999555 O\n0.749815 0.269974 0.499554 O\n0.750184 0.230025 0.000441 O\n0.250184 0.730031 0.500448 O\n0.749815 0.769973 0.000442 O\n0.249815 0.269974 0.500449 O\n",
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"formula_full": "Li8 Ti4 V4 O16",
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"spacegroup": 74
},
{
"id": "mp-756795",
"created_at": "2022-09-04T14:44:12.936275Z",
"structure_string": "Rb6 Pb2 O6\n1.0\n6.210079 3.934481 0.000000\n-6.210079 3.934481 0.000000\n0.000000 1.033225 7.237259\nRb Pb O\n6 2 6\ndirect\n0.639077 0.639077 0.642760 Rb\n0.195895 0.804105 0.500000 Rb\n0.804105 0.195895 0.500000 Rb\n0.743728 0.256272 0.000000 Rb\n0.256272 0.743728 0.000000 Rb\n0.360923 0.360923 0.357240 Rb\n0.805874 0.805874 0.141374 Pb\n0.194126 0.194126 0.858626 Pb\n0.916921 0.916921 0.827154 O\n0.838489 0.547363 0.278415 O\n0.547363 0.838489 0.278415 O\n0.452637 0.161511 0.721585 O\n0.161511 0.452637 0.721585 O\n0.083079 0.083079 0.172846 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "O-Pb-Rb",
"density": 4.8042134981208235,
"density_atomic": 0.03958579284298882,
"volume": 353.66223573009955,
"volume_molar": 15.21288403616401,
"formula_full": "Rb6 Pb2 O6",
"formula_reduced": "Rb3PbO3",
"formula_anonymous": "AB3C3",
"energy": -62.76182673,
"energy_per_atom": -4.482987623571429,
"energy_above_hull": null,
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"energy_uncorrected": -58.63982673000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.809000Z",
"spacegroup": 12
},
{
"id": "mp-756794",
"created_at": "2022-09-04T14:41:50.764804Z",
"structure_string": "Li5 V4 O8\n1.0\n0.000000 4.234594 4.234594\n4.234594 0.000000 4.234594\n4.234594 4.234594 0.000000\nLi V O\n5 4 8\ndirect\n0.145698 0.145698 0.145698 Li\n0.145698 0.562905 0.145698 Li\n0.145698 0.145698 0.562905 Li\n0.000000 0.000000 0.000000 Li\n0.562905 0.145698 0.145698 Li\n0.625213 0.625213 0.124360 V\n0.625213 0.625213 0.625213 V\n0.124360 0.625213 0.625213 V\n0.625213 0.124360 0.625213 V\n0.379708 0.379708 0.379708 O\n0.860875 0.379708 0.379708 O\n0.379708 0.860875 0.379708 O\n0.379708 0.379708 0.860875 O\n0.870741 0.387777 0.870741 O\n0.870741 0.870741 0.387777 O\n0.387777 0.870741 0.870741 O\n0.870741 0.870741 0.870741 O\n",
"nsites": 17,
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"elements": [
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"V",
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],
"chemical_system": "Li-O-V",
"density": 4.006984783327072,
"density_atomic": 0.11193955915828442,
"volume": 151.86766973024893,
"volume_molar": 5.37981461181618,
"formula_full": "Li5 V4 O8",
"formula_reduced": "Li5V4O8",
"formula_anonymous": "A4B5C8",
"energy": -124.51351523,
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"updated_at": "2021-11-28T01:35:30.832000Z",
"spacegroup": 216
},
{
"id": "mp-756793",
"created_at": "2022-09-04T14:41:04.360194Z",
"structure_string": "Li2 Nb4 Zn1 O12\n1.0\n5.244203 0.000000 0.000000\n-0.018823 5.611906 0.000000\n-0.018672 -0.703459 7.662045\nLi Nb Zn O\n2 4 1 12\ndirect\n0.503322 0.944085 0.276582 Li\n0.997822 0.433102 0.785078 Li\n0.507570 0.501003 0.995030 Nb\n0.497085 0.509479 0.509927 Nb\n0.995801 0.004404 0.500798 Nb\n0.006922 0.990019 0.992128 Nb\n0.997659 0.440462 0.271700 Zn\n0.817597 0.352040 0.539601 O\n0.631455 0.542798 0.233930 O\n0.685220 0.841303 0.525157 O\n0.878530 0.054164 0.232016 O\n0.814027 0.716371 0.918723 O\n0.313887 0.847305 0.050279 O\n0.705157 0.237891 0.925527 O\n0.102896 0.049078 0.734782 O\n0.184448 0.353036 0.045239 O\n0.367068 0.530518 0.736312 O\n0.304129 0.231269 0.415127 O\n0.189403 0.719854 0.412973 O\n",
"nsites": 19,
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"elements": [
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"Nb",
"Zn",
"O"
],
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"density_atomic": 0.08425952762782364,
"volume": 225.49378728923637,
"volume_molar": 7.147133302954106,
"formula_full": "Li2 Nb4 Zn1 O12",
"formula_reduced": "Li2Nb4ZnO12",
"formula_anonymous": "AB2C4D12",
"energy": -158.28061517,
"energy_per_atom": -8.330558693157895,
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"updated_at": "2021-11-28T01:35:22.333000Z",
"spacegroup": 1
},
{
"id": "mp-756792",
"created_at": "2022-09-04T14:41:51.208027Z",
"structure_string": "Fe8 O14 F2\n1.0\n3.316618 4.403820 0.000000\n-3.316618 4.403820 0.000000\n0.000000 0.590882 8.802802\nFe O F\n8 14 2\ndirect\n0.874183 0.383905 0.620875 Fe\n0.616095 0.125817 0.879125 Fe\n0.500000 0.000000 0.500000 Fe\n0.726707 0.273293 0.250000 Fe\n0.273293 0.726707 0.750000 Fe\n0.383905 0.874183 0.120875 Fe\n0.125817 0.616095 0.379125 Fe\n0.000000 0.500000 0.000000 Fe\n0.808730 0.700074 0.496944 O\n0.570964 0.429036 0.750000 O\n0.965744 0.475998 0.221728 O\n0.717976 0.225765 0.470786 O\n0.475998 0.965744 0.721728 O\n0.225765 0.717976 0.970786 O\n0.524002 0.034256 0.278272 O\n0.774235 0.282024 0.029214 O\n0.282024 0.774235 0.529214 O\n0.034256 0.524002 0.778272 O\n0.429036 0.570964 0.250000 O\n0.191270 0.299926 0.503056 O\n0.700074 0.808730 0.996944 O\n0.299926 0.191270 0.003056 O\n0.953090 0.046910 0.750000 F\n0.046910 0.953090 0.250000 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
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"density": 4.5768349467357785,
"density_atomic": 0.09333301593118307,
"volume": 257.143731621143,
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"formula_full": "Fe8 O14 F2",
"formula_reduced": "Fe4O7F",
"formula_anonymous": "AB4C7",
"energy": -175.90191922,
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"updated_at": "2021-11-28T01:35:28.511000Z",
"spacegroup": 15
},
{
"id": "mp-756791",
"created_at": "2022-09-04T14:43:46.754801Z",
"structure_string": "Li5 Fe5 Sb2 O12\n1.0\n4.632225 2.687644 0.000000\n-4.632225 2.687644 0.000000\n0.000000 2.051987 10.058438\nLi Fe Sb O\n5 5 2 12\ndirect\n0.841966 0.674732 0.256264 Li\n0.671466 0.830277 0.744586 Li\n0.325268 0.158034 0.743736 Li\n0.169723 0.328534 0.255414 Li\n0.081472 0.918528 0.500000 Li\n0.917606 0.082394 0.000000 Fe\n0.994413 0.497285 0.746417 Fe\n0.502715 0.005587 0.253583 Fe\n0.582650 0.417350 0.000000 Fe\n0.414306 0.585694 0.500000 Fe\n0.750289 0.249711 0.500000 Sb\n0.249271 0.750729 0.000000 Sb\n0.016689 0.209445 0.616025 O\n0.790555 0.983311 0.383975 O\n0.885941 0.385410 0.122378 O\n0.614590 0.114059 0.877622 O\n0.707815 0.513907 0.617888 O\n0.486093 0.292185 0.382112 O\n0.546076 0.731748 0.125280 O\n0.268252 0.453924 0.874720 O\n0.399035 0.891803 0.615034 O\n0.108197 0.600965 0.384966 O\n0.226128 0.050516 0.122639 O\n0.949484 0.773872 0.877361 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.968961841268873,
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"volume": 250.45051407847006,
"volume_molar": 6.284367704978785,
"formula_full": "Li5 Fe5 Sb2 O12",
"formula_reduced": "Li5Fe5(SbO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -163.59022707,
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"updated_at": "2021-11-28T01:36:15.422000Z",
"spacegroup": 5
},
{
"id": "mp-756790",
"created_at": "2022-09-04T14:39:15.696528Z",
"structure_string": "K12 Co4 P4 C4 O28\n1.0\n0.000248 6.970495 0.000467\n-9.583393 0.000159 5.639469\n9.568015 0.001733 5.667660\nK Co P C O\n12 4 4 4 28\ndirect\n0.249109 0.343659 0.414001 K\n0.252289 0.843198 0.913276 K\n0.749262 0.656640 0.585995 K\n0.750907 0.156724 0.086395 K\n0.010325 0.983731 0.274192 K\n0.010855 0.483649 0.773823 K\n0.490312 0.983132 0.273476 K\n0.489870 0.481816 0.772300 K\n0.510146 0.016529 0.725687 K\n0.510736 0.515993 0.226239 K\n0.990175 0.016544 0.726532 K\n0.989578 0.518294 0.227701 K\n0.750105 0.704234 0.053935 Co\n0.249850 0.295854 0.946156 Co\n0.750808 0.203990 0.555186 Co\n0.251198 0.795890 0.444867 Co\n0.249035 0.158621 0.578563 P\n0.250900 0.657951 0.077842 P\n0.749428 0.841604 0.421523 P\n0.750690 0.342067 0.922293 P\n0.748819 0.330330 0.413354 C\n0.750910 0.830577 0.913141 C\n0.249246 0.669516 0.586523 C\n0.250473 0.169359 0.086809 C\n0.251050 0.104309 0.156276 O\n0.249420 0.604498 0.656057 O\n0.751571 0.895545 0.843589 O\n0.748342 0.395499 0.343939 O\n0.743833 0.395023 0.547827 O\n0.749161 0.895345 0.047680 O\n0.242912 0.604767 0.452087 O\n0.250430 0.104671 0.952257 O\n0.754354 0.195827 0.353311 O\n0.751837 0.695930 0.853210 O\n0.255568 0.804024 0.646405 O\n0.249892 0.304023 0.146822 O\n0.246820 0.998524 0.489986 O\n0.250981 0.498211 0.987897 O\n0.746880 0.001625 0.510704 O\n0.750055 0.501818 0.011977 O\n0.750260 0.800509 0.266931 O\n0.750953 0.300986 0.767538 O\n0.249539 0.200432 0.733327 O\n0.250850 0.698743 0.232563 O\n0.067752 0.217659 0.542663 O\n0.069377 0.716930 0.042193 O\n0.430686 0.215710 0.541095 O\n0.432352 0.716922 0.042017 O\n0.567982 0.782110 0.456754 O\n0.569163 0.282914 0.957766 O\n0.930859 0.784097 0.458733 O\n0.932095 0.283447 0.958588 O\n",
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"elements": [
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"formula_full": "K12 Co4 P4 C4 O28",
"formula_reduced": "K3CoPCO7",
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"energy": -355.43184136,
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"updated_at": "2021-11-28T01:34:41.734000Z",
"spacegroup": 11
},
{
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{
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}