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{
"id": "mp-774836",
"created_at": "2022-09-04T14:41:18.492162Z",
"structure_string": "Li4 Ni5 Te1 P6 O24\n1.0\n8.304170 0.000000 0.000000\n3.587219 7.591857 0.000000\n3.600196 2.332237 7.221119\nLi Ni Te P O\n4 5 1 6 24\ndirect\n0.258333 0.642946 0.856247 Li\n0.705497 0.362588 0.159480 Li\n0.369494 0.156426 0.703584 Li\n0.155084 0.698981 0.367657 Li\n0.990898 0.999330 0.998902 Ni\n0.646327 0.650113 0.647401 Ni\n0.510616 0.501910 0.501016 Ni\n0.858893 0.856247 0.854052 Ni\n0.351016 0.348517 0.347475 Ni\n0.152670 0.154535 0.157766 Te\n0.927192 0.567986 0.253851 P\n0.570338 0.248139 0.931175 P\n0.251479 0.934659 0.565248 P\n0.748728 0.051542 0.457466 P\n0.447593 0.747949 0.050798 P\n0.061523 0.456880 0.752244 P\n0.518302 0.306766 0.101210 O\n0.309393 0.104240 0.513631 O\n0.099798 0.513757 0.313315 O\n0.928907 0.754802 0.096989 O\n0.933961 0.418793 0.183408 O\n0.742707 0.580714 0.411425 O\n0.762695 0.101953 0.917058 O\n0.566229 0.414956 0.752184 O\n0.827187 0.018320 0.603511 O\n0.402963 0.743672 0.583405 O\n0.902429 0.083081 0.246141 O\n0.609626 0.813846 0.997754 O\n0.420888 0.171646 0.943616 O\n0.108174 0.916800 0.762285 O\n0.595147 0.247482 0.433966 O\n0.178986 0.942751 0.417012 O\n0.433607 0.593073 0.245412 O\n0.240393 0.904422 0.089705 O\n0.252479 0.429256 0.592613 O\n0.056786 0.595991 0.825060 O\n0.081547 0.248142 0.904868 O\n0.893476 0.504955 0.697020 O\n0.681773 0.899851 0.482804 O\n0.446865 0.688981 0.904245 O\n",
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"formula_full": "Li4 Ni5 Te1 P6 O24",
"formula_reduced": "Li4Ni5Te(PO4)6",
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"spacegroup": 1
},
{
"id": "mp-1220931",
"created_at": "2022-09-04T14:44:23.616632Z",
"structure_string": "Na4 Sc4 Ti4 O16\n1.0\n3.067868 0.000000 0.000000\n0.000000 9.420181 0.000000\n0.000000 0.000000 11.026752\nNa Sc Ti O\n4 4 4 16\ndirect\n0.500000 0.255001 0.899923 Na\n0.500000 0.755001 0.100077 Na\n0.000000 0.742683 0.597950 Na\n0.000000 0.242683 0.402050 Na\n0.500000 0.427935 0.139908 Sc\n0.500000 0.927935 0.860092 Sc\n0.500000 0.421206 0.643777 Sc\n0.500000 0.921206 0.356223 Sc\n0.000000 0.562418 0.361825 Ti\n0.000000 0.062418 0.638175 Ti\n0.000000 0.580332 0.854370 Ti\n0.000000 0.080332 0.145630 Ti\n0.500000 0.197309 0.601708 O\n0.500000 0.697309 0.398292 O\n0.000000 0.783584 0.904471 O\n0.000000 0.283584 0.095529 O\n0.500000 0.121752 0.261267 O\n0.500000 0.621752 0.738733 O\n0.000000 0.895387 0.226183 O\n0.000000 0.395387 0.773817 O\n0.500000 0.427143 0.330572 O\n0.500000 0.927143 0.669428 O\n0.000000 0.574890 0.186538 O\n0.000000 0.074890 0.813462 O\n0.500000 0.026502 0.038244 O\n0.500000 0.526502 0.961756 O\n0.000000 0.983858 0.472155 O\n0.000000 0.483858 0.527845 O\n",
"nsites": 28,
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"elements": [
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"Sc",
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"O"
],
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"density_atomic": 0.08786471554538493,
"volume": 318.6717196567615,
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"formula_full": "Na4 Sc4 Ti4 O16",
"formula_reduced": "NaScTiO4",
"formula_anonymous": "ABCD4",
"energy": -235.17764325,
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"updated_at": "2021-11-28T01:36:33.097000Z",
"spacegroup": 26
},
{
"id": "mp-690575",
"created_at": "2022-09-04T14:47:10.399176Z",
"structure_string": "Nb4 Ni2 O12\n1.0\n3.296273 4.588784 0.000000\n-3.296273 4.588784 0.000000\n0.000000 0.239183 6.771831\nNb Ni O\n4 2 12\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.387631 0.387631 0.283723 Nb\n0.612369 0.612369 0.716277 Nb\n0.243560 0.243560 0.659213 Ni\n0.756440 0.756440 0.340787 Ni\n0.838830 0.838830 0.732379 O\n0.685858 0.314142 0.500000 O\n0.314142 0.685858 0.500000 O\n0.161170 0.161170 0.267621 O\n0.408768 0.408768 0.828434 O\n0.712832 0.093014 0.192206 O\n0.093014 0.712832 0.192206 O\n0.677756 0.677756 0.998182 O\n0.322244 0.322244 0.001818 O\n0.287168 0.906986 0.807794 O\n0.906986 0.287168 0.807794 O\n0.591232 0.591232 0.171566 O\n",
"nsites": 18,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Nb-Ni-O",
"density": 5.520044504749775,
"density_atomic": 0.08786493857344264,
"volume": 204.85987120965834,
"volume_molar": 6.8538610027779665,
"formula_full": "Nb4 Ni2 O12",
"formula_reduced": "Nb2NiO6",
"formula_anonymous": "AB2C6",
"energy": -136.69634527000002,
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},
{
"id": "mp-449",
"created_at": "2022-09-04T14:42:22.080181Z",
"structure_string": "Fe10 Si6\n1.0\n3.349200 -5.800985 0.000000\n3.349200 5.800985 0.000000\n0.000000 0.000000 4.686311\nFe Si\n10 6\ndirect\n0.000000 0.761438 0.750000 Fe\n0.000000 0.238562 0.250000 Fe\n0.761438 0.761438 0.250000 Fe\n0.761438 0.000000 0.750000 Fe\n0.238562 0.238562 0.750000 Fe\n0.238562 0.000000 0.250000 Fe\n0.333333 0.666667 0.500000 Fe\n0.666667 0.333333 0.000000 Fe\n0.666667 0.333333 0.500000 Fe\n0.333333 0.666667 0.000000 Fe\n0.395401 0.000000 0.750000 Si\n0.395401 0.395401 0.250000 Si\n0.000000 0.604599 0.250000 Si\n0.000000 0.395401 0.750000 Si\n0.604599 0.604599 0.750000 Si\n0.604599 0.000000 0.250000 Si\n",
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"elements": [
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],
"chemical_system": "Fe-Si",
"density": 6.629144374870346,
"density_atomic": 0.08786502874589765,
"volume": 182.09747641773836,
"volume_molar": 6.853853968927507,
"formula_full": "Fe10 Si6",
"formula_reduced": "Fe5Si3",
"formula_anonymous": "A3B5",
"energy": -122.94884666,
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"updated_at": "2021-11-28T01:35:47.391000Z",
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},
{
"id": "mp-1216924",
"created_at": "2022-09-04T14:43:59.425346Z",
"structure_string": "Ti1 Cu2 Ni1 O4\n1.0\n11.549699 -1.510689 0.000000\n11.549699 1.510689 0.000000\n11.352102 0.000000 2.609118\nTi Cu Ni O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.751514 0.751514 0.751514 Cu\n0.248486 0.248486 0.248486 Cu\n0.500000 0.500000 0.500000 Ni\n0.196501 0.196501 0.196501 O\n0.697173 0.697173 0.697173 O\n0.803499 0.803499 0.803499 O\n0.302827 0.302827 0.302827 O\n",
"nsites": 8,
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"elements": [
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"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Ni-O-Ti",
"density": 5.4285711548477,
"density_atomic": 0.08786593551208771,
"volume": 91.0477985965271,
"volume_molar": 6.853783237955208,
"formula_full": "Ti1 Cu2 Ni1 O4",
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"formula_anonymous": "ABC2D4",
"energy": -54.95805904,
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"updated_at": "2021-11-28T01:36:10.556000Z",
"spacegroup": 166
},
{
"id": "mp-1232316",
"created_at": "2022-09-04T14:39:45.984170Z",
"structure_string": "Ti1 Cu2 N3\n1.0\n4.110161 0.000000 0.000000\n0.000000 4.110161 0.000000\n0.000000 0.000000 4.042113\nTi Cu N\n1 2 3\ndirect\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n",
"nsites": 6,
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],
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"spacegroup": 123
},
{
"id": "mp-1198840",
"created_at": "2022-09-04T14:42:08.854433Z",
"structure_string": "Sr8 Ni8 Ru40 O88\n1.0\n-5.938209 -10.316270 0.000000\n-5.944109 10.319674 0.000000\n0.000000 0.000000 -13.367113\nSr Ni Ru O\n8 8 40 88\ndirect\n0.332830 0.667108 0.750000 Sr\n0.667170 0.332892 0.250000 Sr\n0.818408 0.679531 0.750000 Sr\n0.323416 0.141658 0.750000 Sr\n0.858599 0.179159 0.750000 Sr\n0.181592 0.320468 0.250000 Sr\n0.676584 0.858342 0.250000 Sr\n0.141401 0.820841 0.250000 Sr\n0.668114 0.335706 0.750000 Ni\n0.331886 0.664294 0.250000 Ni\n0.147013 0.819277 0.750000 Ni\n0.180486 0.327450 0.750000 Ni\n0.672504 0.853077 0.750000 Ni\n0.852987 0.180723 0.250000 Ni\n0.819514 0.672550 0.250000 Ni\n0.327496 0.146923 0.250000 Ni\n0.000402 0.000033 0.647737 Ru\n0.999598 0.999967 0.147737 Ru\n0.999598 0.999967 0.352263 Ru\n0.000402 0.000033 0.852263 Ru\n0.968880 0.728973 0.505381 Ru\n0.271188 0.240217 0.504886 Ru\n0.760347 0.031316 0.504708 Ru\n0.031120 0.271027 0.005381 Ru\n0.728812 0.759783 0.004886 Ru\n0.239653 0.968684 0.004708 Ru\n0.031120 0.271027 0.494619 Ru\n0.728812 0.759783 0.495114 Ru\n0.239653 0.968684 0.495292 Ru\n0.968880 0.728973 0.994619 Ru\n0.271188 0.240217 0.995114 Ru\n0.760347 0.031316 0.995292 Ru\n0.506111 0.511412 0.656018 Ru\n0.489536 0.995936 0.656403 Ru\n0.004049 0.492376 0.656339 Ru\n0.493889 0.488588 0.156018 Ru\n0.510464 0.004064 0.156403 Ru\n0.995951 0.507624 0.156339 Ru\n0.493889 0.488588 0.343982 Ru\n0.510464 0.004064 0.343597 Ru\n0.995951 0.507624 0.343661 Ru\n0.506111 0.511412 0.843982 Ru\n0.489536 0.995936 0.843597 Ru\n0.004049 0.492376 0.843661 Ru\n0.753957 0.509665 0.503039 Ru\n0.490329 0.244119 0.502913 Ru\n0.756012 0.246221 0.502682 Ru\n0.246043 0.490335 0.003039 Ru\n0.509671 0.755881 0.002913 Ru\n0.243988 0.753779 0.002682 Ru\n0.246043 0.490335 0.496961 Ru\n0.509671 0.755881 0.497087 Ru\n0.243988 0.753779 0.497318 Ru\n0.753957 0.509665 0.996961 Ru\n0.490329 0.244119 0.997087 Ru\n0.756012 0.246221 0.997318 Ru\n0.891096 0.826037 0.578411 O\n0.174075 0.065208 0.578107 O\n0.935182 0.109018 0.578502 O\n0.108904 0.173963 0.078411 O\n0.825925 0.934792 0.078107 O\n0.064818 0.890982 0.078502 O\n0.108904 0.173963 0.421588 O\n0.825925 0.934792 0.421893 O\n0.064818 0.890982 0.421498 O\n0.891096 0.826037 0.921589 O\n0.174075 0.065208 0.921893 O\n0.935182 0.109018 0.921498 O\n0.414786 0.829610 0.574246 O\n0.170155 0.584830 0.574247 O\n0.415032 0.585150 0.573717 O\n0.585214 0.170390 0.074246 O\n0.829845 0.415170 0.074247 O\n0.584968 0.414850 0.073717 O\n0.585214 0.170390 0.425754 O\n0.829845 0.415170 0.425753 O\n0.584968 0.414850 0.426283 O\n0.414786 0.829610 0.925754 O\n0.170155 0.584830 0.925753 O\n0.415032 0.585150 0.926283 O\n0.419899 0.323801 0.602685 O\n0.675953 0.096057 0.601940 O\n0.903229 0.579261 0.603168 O\n0.580101 0.676199 0.102685 O\n0.324047 0.903943 0.101940 O\n0.096771 0.420739 0.103168 O\n0.580101 0.676199 0.397315 O\n0.324047 0.903943 0.398060 O\n0.096771 0.420739 0.396832 O\n0.419899 0.323801 0.897315 O\n0.675953 0.096057 0.898060 O\n0.903229 0.579261 0.896832 O\n0.931316 0.338191 0.569467 O\n0.661895 0.592742 0.570503 O\n0.407229 0.069110 0.570496 O\n0.068684 0.661809 0.069467 O\n0.338105 0.407258 0.070503 O\n0.592771 0.930890 0.070496 O\n0.068684 0.661809 0.430533 O\n0.338105 0.407258 0.429497 O\n0.592771 0.930890 0.429504 O\n0.931316 0.338191 0.930533 O\n0.661895 0.592742 0.929497 O\n0.407229 0.069110 0.929504 O\n0.045602 0.901475 0.750000 O\n0.098829 0.144115 0.750000 O\n0.856207 0.953356 0.750000 O\n0.954398 0.098525 0.250000 O\n0.901171 0.855885 0.250000 O\n0.143793 0.046644 0.250000 O\n0.608472 0.460128 0.750000 O\n0.539857 0.150639 0.750000 O\n0.850560 0.383275 0.750000 O\n0.391528 0.539872 0.250000 O\n0.460143 0.849361 0.250000 O\n0.149440 0.616725 0.250000 O\n0.540358 0.896678 0.750000 O\n0.103668 0.643037 0.750000 O\n0.356000 0.461412 0.750000 O\n0.459642 0.103322 0.250000 O\n0.896332 0.356963 0.250000 O\n0.644000 0.538588 0.250000 O\n0.333728 0.916172 0.750000 O\n0.084511 0.417596 0.750000 O\n0.583132 0.666779 0.750000 O\n0.666272 0.083828 0.250000 O\n0.915489 0.582404 0.250000 O\n0.416868 0.333221 0.250000 O\n0.666917 0.333416 0.920124 O\n0.333083 0.666584 0.420124 O\n0.333083 0.666584 0.079876 O\n0.666917 0.333416 0.579876 O\n0.140532 0.811216 0.913726 O\n0.188655 0.329220 0.914353 O\n0.671053 0.859587 0.914168 O\n0.859468 0.188784 0.413726 O\n0.811345 0.670780 0.414353 O\n0.328947 0.140413 0.414168 O\n0.859468 0.188784 0.086274 O\n0.811345 0.670780 0.085647 O\n0.328947 0.140413 0.085832 O\n0.140532 0.811216 0.586274 O\n0.188655 0.329220 0.585647 O\n0.671053 0.859587 0.585832 O\n",
"nsites": 144,
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"elements": [
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],
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"density": 6.708976523971775,
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"volume": 1638.82695994114,
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"formula_full": "Sr8 Ni8 Ru40 O88",
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"energy": -1087.88997047,
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"spacegroup": 176
},
{
"id": "mp-26220",
"created_at": "2022-09-04T14:42:46.625727Z",
"structure_string": "Mn2 P2 O8\n1.0\n4.728528 0.023620 -0.000050\n1.722622 4.403641 0.000063\n-0.000070 0.000120 6.571449\nMn P O\n2 2 8\ndirect\n0.000515 0.999534 0.000147 Mn\n0.999685 0.000514 0.499884 Mn\n0.654599 0.654562 0.749999 P\n0.345409 0.345374 0.249994 P\n0.779611 0.297992 0.750005 O\n0.237440 0.237501 0.445616 O\n0.762534 0.762597 0.945596 O\n0.298003 0.779625 0.750003 O\n0.220221 0.701979 0.249991 O\n0.762514 0.762568 0.554387 O\n0.237469 0.237535 0.054362 O\n0.702001 0.220219 0.250015 O\n",
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{
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