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{
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{
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{
"id": "mp-861602",
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"structure_string": "Li4 V2 Fe2 P4 O16\n1.0\n0.006021 0.000144 4.763154\n10.481551 -0.000173 0.016309\n-0.000102 6.090338 0.000174\nLi V Fe P O\n4 2 2 4 16\ndirect\n0.000010 0.999967 0.999957 Li\n0.000006 0.999963 0.500046 Li\n0.500007 0.500025 0.000077 Li\n0.500017 0.500018 0.499930 Li\n0.515551 0.776369 0.249993 V\n0.484574 0.223598 0.750000 V\n0.974170 0.278452 0.249975 Fe\n0.025668 0.721519 0.750010 Fe\n0.410514 0.092697 0.250002 P\n0.589413 0.907295 0.749988 P\n0.919199 0.407717 0.749990 P\n0.080830 0.592301 0.250020 P\n0.709548 0.045107 0.750028 O\n0.290263 0.954844 0.249991 O\n0.733110 0.097446 0.249993 O\n0.266850 0.902430 0.750015 O\n0.241963 0.405400 0.749998 O\n0.758088 0.594681 0.250014 O\n0.206300 0.455541 0.250007 O\n0.793546 0.544507 0.749994 O\n0.274366 0.162084 0.047114 O\n0.274357 0.162081 0.452905 O\n0.725741 0.837958 0.547062 O\n0.725756 0.837917 0.952856 O\n0.786629 0.336619 0.546832 O\n0.786601 0.336623 0.953147 O\n0.213470 0.663425 0.046864 O\n0.213452 0.663414 0.453192 O\n",
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{
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"structure_string": "Pr4 Ga4 O12\n1.0\n5.508641 0.000000 0.000000\n0.000000 5.609537 0.000000\n0.000000 0.000000 7.837221\nPr Ga O\n4 4 12\ndirect\n0.011589 0.953654 0.750000 Pr\n0.511589 0.546346 0.250000 Pr\n0.488411 0.453654 0.750000 Pr\n0.988411 0.046346 0.250000 Pr\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.711956 0.289446 0.455629 O\n0.211956 0.210554 0.544371 O\n0.788044 0.789446 0.044371 O\n0.288044 0.710554 0.955629 O\n0.288044 0.710554 0.544371 O\n0.788044 0.789446 0.455629 O\n0.211956 0.210554 0.955629 O\n0.711956 0.289446 0.044371 O\n0.082431 0.480477 0.250000 O\n0.582431 0.019523 0.750000 O\n0.417569 0.980477 0.250000 O\n0.917569 0.519523 0.750000 O\n",
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"formula_full": "Pr4 Ga4 O12",
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{
"id": "mp-505495",
"created_at": "2022-09-04T14:42:25.034247Z",
"structure_string": "K4 P16 N28\n1.0\n4.704844 0.000000 0.000000\n0.000000 9.951606 0.000000\n0.000000 0.000000 12.343766\nK P N\n4 16 28\ndirect\n0.258137 0.150605 0.750000 K\n0.758137 0.349395 0.250000 K\n0.741863 0.849395 0.250000 K\n0.241863 0.650605 0.750000 K\n0.789548 0.411740 0.869391 P\n0.289548 0.088260 0.130609 P\n0.210452 0.588260 0.369391 P\n0.710452 0.911740 0.630609 P\n0.210452 0.588260 0.130609 P\n0.710452 0.911740 0.869391 P\n0.789548 0.411740 0.630609 P\n0.289548 0.088260 0.369391 P\n0.780460 0.156961 0.999763 P\n0.280460 0.343039 0.000237 P\n0.219540 0.843039 0.499763 P\n0.719540 0.656961 0.500237 P\n0.219540 0.843039 0.000237 P\n0.719540 0.656961 0.999763 P\n0.780460 0.156961 0.500237 P\n0.280460 0.343039 0.499763 P\n0.702431 0.368178 0.750000 N\n0.202431 0.131822 0.250000 N\n0.297569 0.631822 0.250000 N\n0.797569 0.868178 0.750000 N\n0.121714 0.385588 0.892321 N\n0.621714 0.114412 0.107679 N\n0.878286 0.614412 0.392321 N\n0.378286 0.885588 0.607679 N\n0.878286 0.614412 0.107679 N\n0.378286 0.885588 0.892321 N\n0.121714 0.385588 0.607679 N\n0.621714 0.114412 0.392321 N\n0.813792 0.061864 0.897020 N\n0.313792 0.438136 0.102980 N\n0.186208 0.938136 0.397020 N\n0.686208 0.561864 0.602980 N\n0.186208 0.938136 0.102980 N\n0.686208 0.561864 0.897020 N\n0.813792 0.061864 0.602980 N\n0.313792 0.438136 0.397020 N\n0.619500 0.301934 0.958028 N\n0.119500 0.198066 0.041972 N\n0.380500 0.698066 0.458028 N\n0.880500 0.801934 0.541972 N\n0.380500 0.698066 0.041972 N\n0.880500 0.801934 0.958028 N\n0.619500 0.301934 0.541972 N\n0.119500 0.198066 0.458028 N\n",
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{
"id": "mp-1190468",
"created_at": "2022-09-04T14:42:25.038740Z",
"structure_string": "Na4 Ti6 O13\n1.0\n0.000000 -3.976159 0.000000\n-7.119517 1.988079 0.831629\n-0.608238 0.000000 -9.320043\nNa Ti O\n4 6 13\ndirect\n0.401073 0.802146 0.100236 Na\n0.598927 0.197854 0.899764 Na\n0.488018 0.976036 0.351329 Na\n0.511982 0.023964 0.648671 Na\n0.112109 0.224219 0.128930 Ti\n0.887891 0.775781 0.871070 Ti\n0.171524 0.343047 0.457563 Ti\n0.828476 0.656953 0.542437 Ti\n0.244230 0.488460 0.780519 Ti\n0.755770 0.511540 0.219481 Ti\n0.243425 0.486849 0.246012 O\n0.756575 0.513151 0.753988 O\n0.068141 0.136282 0.327313 O\n0.931859 0.863718 0.672687 O\n0.307545 0.615090 0.559289 O\n0.692455 0.384910 0.440711 O\n0.129097 0.258194 0.637788 O\n0.870903 0.741806 0.362212 O\n0.381639 0.763279 0.856213 O\n0.618361 0.236721 0.143787 O\n0.180564 0.361128 0.940082 O\n0.819436 0.638872 0.059918 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Y8 Cu12\n1.0\n-2.653877 -4.717593 0.000000\n-2.743605 4.769391 0.000000\n0.000000 0.000000 -18.264252\nY Cu\n8 12\ndirect\n0.997506 0.998918 0.590405 Y\n0.002494 0.001082 0.409595 Y\n0.002494 0.001082 0.090405 Y\n0.997506 0.998918 0.909595 Y\n0.668913 0.334241 0.632158 Y\n0.331087 0.665759 0.367842 Y\n0.331087 0.665759 0.132158 Y\n0.668913 0.334241 0.867842 Y\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.852306 0.708138 0.750000 Cu\n0.852764 0.144432 0.750000 Cu\n0.292750 0.146524 0.750000 Cu\n0.147694 0.291862 0.250000 Cu\n0.147236 0.855568 0.250000 Cu\n0.707250 0.853476 0.250000 Cu\n",
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{
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{
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{
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"structure_string": "Ba2 Pr1 Sb1 O6\n1.0\n5.299834 -3.084175 0.000000\n5.299834 3.084175 0.000000\n3.505035 0.000000 5.031412\nBa Pr Sb O\n2 1 1 6\ndirect\n0.251314 0.251314 0.251314 Ba\n0.748686 0.748686 0.748686 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.313285 0.728139 0.225194 O\n0.728139 0.225194 0.313285 O\n0.225194 0.313285 0.728139 O\n0.686715 0.271861 0.774806 O\n0.774806 0.686715 0.271861 O\n0.271861 0.774806 0.686715 O\n",
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"updated_at": "2021-11-28T01:35:44.968000Z",
"spacegroup": 148
},
{
"id": "mp-567271",
"created_at": "2022-09-04T14:42:25.056157Z",
"structure_string": "Np1 Cu2 Si2\n1.0\n-1.975203 1.975203 5.015917\n1.975203 -1.975203 5.015917\n1.975203 1.975203 -5.015917\nNp Cu Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.383003 0.383003 0.000000 Si\n0.616997 0.616997 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"Cu",
"Si"
],
"chemical_system": "Cu-Np-Si",
"density": 8.915309979977327,
"density_atomic": 0.06387577735490646,
"volume": 78.2769338714895,
"volume_molar": 9.42789428070643,
"formula_full": "Np1 Cu2 Si2",
"formula_reduced": "Np(CuSi)2",
"formula_anonymous": "AB2C2",
"energy": -32.41313993999999,
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"is_stable": null,
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"updated_at": "2021-11-28T01:35:46.232000Z",
"spacegroup": 139
},
{
"id": "mp-1041319",
"created_at": "2022-09-04T14:42:25.060197Z",
"structure_string": "Ba4 Ti4 Zn4 F28\n1.0\n10.081262 0.000000 0.000000\n0.000000 5.716045 0.000000\n0.000000 0.455798 9.670896\nBa Ti Zn F\n4 4 4 28\ndirect\n0.315414 0.734909 0.498969 Ba\n0.815414 0.265091 0.001031 Ba\n0.684586 0.265091 0.501031 Ba\n0.184586 0.734909 0.998969 Ba\n0.610730 0.803721 0.810896 Ti\n0.389270 0.196279 0.189104 Ti\n0.889270 0.803721 0.310896 Ti\n0.110730 0.196279 0.689104 Ti\n0.399049 0.303774 0.809674 Zn\n0.899049 0.696226 0.690326 Zn\n0.100951 0.303774 0.309674 Zn\n0.600951 0.696226 0.190326 Zn\n0.444232 0.882002 0.120421 F\n0.054972 0.632658 0.373192 F\n0.710382 0.516148 0.751907 F\n0.289618 0.483852 0.248093 F\n0.457738 0.107596 0.367137 F\n0.806440 0.742483 0.495155 F\n0.780739 0.977304 0.750007 F\n0.957738 0.892404 0.132863 F\n0.445028 0.632658 0.873192 F\n0.210382 0.483852 0.748093 F\n0.055768 0.882002 0.620421 F\n0.555768 0.117998 0.879579 F\n0.280739 0.022696 0.749993 F\n0.958889 0.610467 0.878074 F\n0.542262 0.892404 0.632863 F\n0.042262 0.107596 0.867137 F\n0.219261 0.022696 0.249993 F\n0.944232 0.117998 0.379579 F\n0.458889 0.389533 0.621926 F\n0.945028 0.367342 0.626808 F\n0.041111 0.389533 0.121926 F\n0.719261 0.977304 0.250007 F\n0.541111 0.610467 0.378074 F\n0.306440 0.257517 0.004845 F\n0.193560 0.257517 0.504845 F\n0.693560 0.742483 0.995155 F\n0.554972 0.367342 0.126808 F\n0.789618 0.516148 0.251907 F\n",
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"nelements": 4,
"elements": [
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"Zn",
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],
"chemical_system": "Ba-F-Ti-Zn",
"density": 4.571946872418329,
"density_atomic": 0.07177657607556892,
"volume": 557.2848718485343,
"volume_molar": 8.390119854226088,
"formula_full": "Ba4 Ti4 Zn4 F28",
"formula_reduced": "BaTiZnF7",
"formula_anonymous": "ABCD7",
"energy": -237.3741041,
"energy_per_atom": -5.934352602500001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"total_magnetization": 4.0015767,
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"updated_at": "2021-11-28T01:35:44.209000Z",
"spacegroup": 14
}
]
}