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{
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"formula_full": "Ba10 Pr5 Sn2 Sb3 O30",
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{
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"structure_string": "Na4 Eu4 P8 O28\n1.0\n8.616654 0.000000 0.000000\n0.000000 5.355322 0.000000\n0.000000 5.050113 12.749243\nNa Eu P O\n4 4 8 28\ndirect\n0.884542 0.640848 0.078309 Na\n0.384542 0.359152 0.421691 Na\n0.115458 0.359152 0.921691 Na\n0.615458 0.640848 0.578309 Na\n0.694850 0.961889 0.266794 Eu\n0.194850 0.038111 0.233206 Eu\n0.305150 0.038111 0.733206 Eu\n0.805150 0.961889 0.766794 Eu\n0.494013 0.579571 0.182424 P\n0.994013 0.420429 0.317576 P\n0.505987 0.420429 0.817576 P\n0.005987 0.579571 0.682424 P\n0.242877 0.729976 0.032596 P\n0.742877 0.270024 0.467404 P\n0.757123 0.270024 0.967404 P\n0.257123 0.729976 0.532596 P\n0.425619 0.688472 0.064386 O\n0.925619 0.311528 0.435614 O\n0.574381 0.311528 0.935614 O\n0.074381 0.688472 0.564386 O\n0.922720 0.251475 0.259134 O\n0.422720 0.748525 0.240866 O\n0.077280 0.748525 0.740866 O\n0.577280 0.251475 0.759134 O\n0.667935 0.632786 0.174520 O\n0.167935 0.367214 0.325480 O\n0.332065 0.367214 0.825480 O\n0.832065 0.632786 0.674520 O\n0.457435 0.277046 0.231590 O\n0.957435 0.722954 0.268410 O\n0.542565 0.722954 0.768410 O\n0.042565 0.277046 0.731590 O\n0.840070 0.540891 0.914503 O\n0.340070 0.459109 0.585497 O\n0.159930 0.459109 0.085497 O\n0.659930 0.540891 0.414503 O\n0.739832 0.188550 0.585968 O\n0.239832 0.811450 0.914032 O\n0.260168 0.811450 0.414032 O\n0.760168 0.188550 0.085968 O\n0.823277 0.056591 0.929261 O\n0.323277 0.943409 0.570739 O\n0.176723 0.943409 0.070739 O\n0.676723 0.056591 0.429261 O\n",
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"formula_full": "Na4 Eu4 P8 O28",
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},
{
"id": "mp-796383",
"created_at": "2022-09-04T14:41:29.043977Z",
"structure_string": "V12 O32\n1.0\n0.000000 0.000000 3.683368\n17.393618 0.000000 0.000000\n0.000000 9.480810 0.000000\nV O\n12 32\ndirect\n0.250000 0.544019 0.373119 V\n0.250000 0.044019 0.126882 V\n0.750000 0.455981 0.626881 V\n0.750000 0.955981 0.873119 V\n0.250000 0.347871 0.448398 V\n0.250000 0.847871 0.051602 V\n0.750000 0.652129 0.551602 V\n0.750000 0.152129 0.948398 V\n0.250000 0.948521 0.409981 V\n0.250000 0.448521 0.090019 V\n0.750000 0.051479 0.590019 V\n0.750000 0.551479 0.909981 V\n0.250000 0.458178 0.572171 O\n0.250000 0.958178 0.927829 O\n0.750000 0.541822 0.427829 O\n0.750000 0.041822 0.072171 O\n0.250000 0.594853 0.230461 O\n0.250000 0.094853 0.269539 O\n0.750000 0.405147 0.769539 O\n0.750000 0.905147 0.730461 O\n0.250000 0.619914 0.529443 O\n0.250000 0.119914 0.970557 O\n0.750000 0.380086 0.470557 O\n0.750000 0.880086 0.029443 O\n0.250000 0.445406 0.285654 O\n0.250000 0.945406 0.214346 O\n0.750000 0.554594 0.714346 O\n0.750000 0.054594 0.785654 O\n0.250000 0.281847 0.319710 O\n0.250000 0.781847 0.180290 O\n0.750000 0.718153 0.680290 O\n0.750000 0.218153 0.819710 O\n0.250000 0.279800 0.575212 O\n0.250000 0.779800 0.924788 O\n0.750000 0.720200 0.424788 O\n0.750000 0.220200 0.075212 O\n0.250000 0.020018 0.573985 O\n0.250000 0.520018 0.926015 O\n0.750000 0.979982 0.426015 O\n0.750000 0.479982 0.073985 O\n0.250000 0.861083 0.462285 O\n0.250000 0.361083 0.037715 O\n0.750000 0.138917 0.537715 O\n0.750000 0.638917 0.962285 O\n",
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{
"id": "mp-673696",
"created_at": "2022-09-04T14:40:43.341635Z",
"structure_string": "Lu8 Zr6 O24\n1.0\n6.343683 0.000000 0.000000\n-1.039672 6.260690 0.000000\n-2.078036 -2.391251 12.284487\nLu Zr O\n8 6 24\ndirect\n0.391017 0.861857 0.096616 Lu\n0.312138 0.608981 0.819731 Lu\n0.305033 0.610842 0.319928 Lu\n0.859338 0.688541 0.445376 Lu\n0.687862 0.391019 0.180269 Lu\n0.140662 0.311459 0.554624 Lu\n0.608983 0.138143 0.903384 Lu\n0.694967 0.389158 0.680072 Lu\n0.995647 0.994354 0.248802 Zr\n0.387482 0.857202 0.594644 Zr\n0.004353 0.005646 0.751198 Zr\n0.856999 0.684632 0.943886 Zr\n0.143001 0.315368 0.056114 Zr\n0.612518 0.142798 0.405356 Zr\n0.320737 0.942144 0.786646 O\n0.047558 0.911723 0.088324 O\n0.321128 0.954628 0.294779 O\n0.067454 0.919047 0.591258 O\n0.584129 0.820285 0.962912 O\n0.920762 0.685027 0.785964 O\n0.173931 0.575830 0.965028 O\n0.571740 0.827559 0.463032 O\n0.921752 0.679331 0.277952 O\n0.410465 0.567422 0.159067 O\n0.182672 0.589657 0.467462 O\n0.589535 0.432578 0.840933 O\n0.424220 0.579934 0.659475 O\n0.826069 0.424170 0.034972 O\n0.575780 0.420066 0.340525 O\n0.079238 0.314973 0.214036 O\n0.415871 0.179715 0.037088 O\n0.817328 0.410343 0.532538 O\n0.078248 0.320669 0.722048 O\n0.428260 0.172441 0.536968 O\n0.952442 0.088277 0.911676 O\n0.679263 0.057856 0.213354 O\n0.932546 0.080953 0.408742 O\n0.678872 0.045372 0.705221 O\n",
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{
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"structure_string": "Mg6 Ti12 O24\n1.0\n2.989739 -5.178381 0.000000\n2.989739 5.178381 0.000000\n0.000000 0.000000 15.032516\nMg Ti O\n6 12 24\ndirect\n0.666667 0.333333 0.955345 Mg\n0.333333 0.666667 0.623926 Mg\n0.000000 0.000000 0.661462 Mg\n0.000000 0.000000 0.301465 Mg\n0.333333 0.666667 0.999013 Mg\n0.333333 0.666667 0.371261 Mg\n0.161132 0.322265 0.834673 Ti\n0.677735 0.838868 0.834673 Ti\n0.827685 0.655371 0.499377 Ti\n0.161132 0.838868 0.834673 Ti\n0.344629 0.172315 0.499377 Ti\n0.666667 0.333333 0.322094 Ti\n0.666667 0.333333 0.711783 Ti\n0.512104 0.024209 0.171622 Ti\n0.827685 0.172315 0.499377 Ti\n0.975791 0.487896 0.171622 Ti\n0.512104 0.487896 0.171622 Ti\n0.000000 0.000000 0.050095 Ti\n0.488629 0.977258 0.908993 O\n0.333333 0.666667 0.758386 O\n0.022742 0.511371 0.908993 O\n0.488629 0.511371 0.908993 O\n0.155320 0.310641 0.574928 O\n0.840449 0.159551 0.750282 O\n0.000000 0.000000 0.429965 O\n0.319103 0.159551 0.750282 O\n0.000000 0.000000 0.924156 O\n0.689359 0.844680 0.574928 O\n0.155320 0.844680 0.574928 O\n0.840449 0.680897 0.750282 O\n0.830838 0.661676 0.249578 O\n0.513106 0.486894 0.417309 O\n0.973789 0.486894 0.417309 O\n0.666667 0.333333 0.086137 O\n0.666667 0.333333 0.585157 O\n0.338324 0.169162 0.249578 O\n0.830838 0.169162 0.249578 O\n0.513106 0.026211 0.417309 O\n0.173894 0.826106 0.087042 O\n0.652213 0.826106 0.087042 O\n0.333333 0.666667 0.238140 O\n0.173894 0.347787 0.087042 O\n",
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{
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"structure_string": "Ca8 Al12 O32\n1.0\n4.411266 -6.626020 0.000000\n4.411266 6.626020 0.000000\n0.000000 0.000000 12.241194\nCa Al O\n8 12 32\ndirect\n0.674156 0.325844 0.500000 Ca\n0.174156 0.825844 0.000000 Ca\n0.325844 0.674156 0.500000 Ca\n0.825844 0.174156 0.000000 Ca\n0.304694 0.304694 0.846422 Ca\n0.695306 0.695306 0.153578 Ca\n0.195306 0.195306 0.346422 Ca\n0.804694 0.804694 0.653578 Ca\n0.265451 0.027013 0.621203 Al\n0.972987 0.734549 0.378797 Al\n0.472987 0.234549 0.121203 Al\n0.765451 0.527013 0.878797 Al\n0.734549 0.972987 0.378797 Al\n0.027013 0.265451 0.621203 Al\n0.527013 0.765451 0.878797 Al\n0.234549 0.472987 0.121203 Al\n0.641924 0.141924 0.750000 Al\n0.858076 0.358076 0.250000 Al\n0.358076 0.858076 0.250000 Al\n0.141924 0.641924 0.750000 Al\n0.723894 0.293221 0.862716 O\n0.706779 0.276106 0.137284 O\n0.206779 0.776106 0.362716 O\n0.223894 0.793221 0.637284 O\n0.276106 0.706779 0.137284 O\n0.293221 0.723894 0.862716 O\n0.793221 0.223894 0.637284 O\n0.776106 0.206779 0.362716 O\n0.430629 0.154170 0.717112 O\n0.845830 0.569371 0.282888 O\n0.345830 0.069371 0.217112 O\n0.930629 0.654170 0.782888 O\n0.569371 0.845830 0.282888 O\n0.154170 0.430629 0.717112 O\n0.654170 0.930629 0.782888 O\n0.069371 0.345830 0.217112 O\n0.356305 0.108602 0.488162 O\n0.891398 0.643695 0.511838 O\n0.391398 0.143695 0.988162 O\n0.856305 0.608602 0.011838 O\n0.643695 0.891398 0.511838 O\n0.108602 0.356305 0.488162 O\n0.608602 0.856305 0.011838 O\n0.143695 0.391398 0.988162 O\n0.063986 0.063986 0.647719 O\n0.936014 0.936014 0.352281 O\n0.436014 0.436014 0.147719 O\n0.563986 0.563986 0.852281 O\n0.030423 0.030423 0.950084 O\n0.969577 0.969577 0.049916 O\n0.469577 0.469577 0.450084 O\n0.530423 0.530423 0.549916 O\n",
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{
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"formula_full": "Mn8 Si8 O26",
"formula_reduced": "Mn4Si4O13",
"formula_anonymous": "A4B4C13",
"energy": -357.93216444,
"energy_per_atom": -8.522194391428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.72616444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0053251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.086000Z",
"spacegroup": 2
}
]
}