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{
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{
"id": "mp-1518025",
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"structure_string": "Ba2 Ca2 In2 Bi2 O12\n1.0\n5.928331 0.008469 0.006029\n0.010759 6.004407 -0.007649\n0.008647 -0.010638 8.425292\nBa Ca In Bi O\n2 2 2 2 12\ndirect\n0.995013 0.034464 0.250443 Ba\n0.004987 0.965536 0.749557 Ba\n0.511788 0.546336 0.250057 Ca\n0.488212 0.453664 0.749943 Ca\n0.500000 -0.000000 -0.000000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.212753 0.218742 0.958285 O\n0.305212 0.703734 0.553999 O\n0.787247 0.781258 0.041715 O\n0.694788 0.296266 0.446001 O\n0.295123 0.698425 0.943372 O\n0.215342 0.214190 0.537476 O\n0.704877 0.301575 0.056628 O\n0.784658 0.785810 0.462524 O\n0.433359 0.941343 0.252061 O\n0.108183 0.495725 0.246571 O\n0.566641 0.058657 0.747939 O\n0.891817 0.504275 0.753429 O\n",
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{
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"structure_string": "Y1 Ga6 Fe6\n1.0\n0.000000 0.000000 5.155660\n-4.229549 4.229549 2.577830\n-4.395895 -4.395895 -2.577830\nY Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.650334 0.334093 0.634762 Ga\n0.349666 0.665907 0.365238 Ga\n0.015573 0.334093 0.365238 Ga\n0.984427 0.665907 0.634762 Ga\n0.715654 0.790615 0.221924 Fe\n0.284346 0.209385 0.778076 Fe\n0.493730 0.790615 0.778076 Fe\n0.506270 0.209385 0.221924 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n",
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"formula_full": "Y1 Ga6 Fe6",
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"formula_anonymous": "AB6C6",
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},
{
"id": "mp-1209625",
"created_at": "2022-09-04T14:40:11.678033Z",
"structure_string": "Pu6 F24\n1.0\n5.375863 6.356551 0.000000\n-5.375863 6.356551 0.000000\n0.000000 4.937716 6.700721\nPu F\n6 24\ndirect\n0.632546 0.777494 0.669155 Pu\n0.367454 0.222506 0.330845 Pu\n0.222506 0.367454 0.830845 Pu\n0.777494 0.632546 0.169155 Pu\n0.786427 0.213573 0.750000 Pu\n0.213573 0.786427 0.250000 Pu\n0.319635 0.258251 0.604524 F\n0.680365 0.741749 0.395476 F\n0.741749 0.680365 0.895476 F\n0.258251 0.319635 0.104524 F\n0.826227 0.935199 0.956013 F\n0.173773 0.064801 0.043987 F\n0.064801 0.173773 0.543987 F\n0.935199 0.826227 0.456013 F\n0.397027 0.602973 0.750000 F\n0.602973 0.397027 0.250000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.503575 0.259073 0.781002 F\n0.496425 0.740927 0.218998 F\n0.740927 0.496425 0.718998 F\n0.259073 0.503575 0.281002 F\n0.401246 0.814055 0.927639 F\n0.598754 0.185945 0.072361 F\n0.185945 0.598754 0.572361 F\n0.814055 0.401246 0.427639 F\n0.725568 0.027828 0.650525 F\n0.274432 0.972172 0.349475 F\n0.972172 0.274432 0.849475 F\n0.027828 0.725568 0.150525 F\n",
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{
"id": "mp-733652",
"created_at": "2022-09-04T14:40:11.686218Z",
"structure_string": "Na4 Zr4 P8 O32\n1.0\n5.447693 0.000000 0.000000\n0.000000 9.038041 0.000000\n0.000000 7.199843 14.764274\nNa Zr P O\n4 4 8 32\ndirect\n0.163973 0.500000 0.750000 Na\n0.836027 0.500000 0.250000 Na\n0.965985 0.000000 0.750000 Na\n0.034015 0.000000 0.250000 Na\n0.766338 0.254660 0.487291 Zr\n0.766338 0.745340 0.012709 Zr\n0.233662 0.745340 0.512709 Zr\n0.233662 0.254660 0.987291 Zr\n0.725920 0.823016 0.621124 P\n0.725920 0.176984 0.878876 P\n0.274080 0.176984 0.378876 P\n0.274080 0.823016 0.121124 P\n0.259519 0.302842 0.613492 P\n0.259519 0.697158 0.886508 P\n0.740481 0.697158 0.386508 P\n0.740481 0.302842 0.113492 P\n0.726004 0.003135 0.546780 O\n0.726004 0.996865 0.953220 O\n0.273996 0.996865 0.453220 O\n0.273996 0.003135 0.046780 O\n0.495662 0.732368 0.610994 O\n0.495662 0.267632 0.889006 O\n0.504338 0.267632 0.389006 O\n0.504338 0.732368 0.110994 O\n0.960776 0.736514 0.609341 O\n0.960776 0.263486 0.890659 O\n0.039224 0.263486 0.390659 O\n0.039224 0.736514 0.109341 O\n0.496786 0.280090 0.569210 O\n0.496786 0.719910 0.930790 O\n0.503214 0.719910 0.430790 O\n0.503214 0.280090 0.069210 O\n0.791505 0.511650 0.417196 O\n0.791505 0.488350 0.082804 O\n0.208495 0.488350 0.582804 O\n0.208495 0.511650 0.917196 O\n0.042062 0.227446 0.582692 O\n0.042062 0.772554 0.917308 O\n0.957938 0.772554 0.417308 O\n0.957938 0.227446 0.082692 O\n0.738119 0.813134 0.716999 O\n0.738119 0.186866 0.783001 O\n0.261881 0.186866 0.283001 O\n0.261881 0.813134 0.216999 O\n0.274744 0.785173 0.782341 O\n0.274744 0.214827 0.717659 O\n0.725256 0.214827 0.217659 O\n0.725256 0.785173 0.282341 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Na-O-P-Zr",
"density": 2.779119057879676,
"density_atomic": 0.06603013855394493,
"volume": 726.9407735800104,
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"formula_full": "Na4 Zr4 P8 O32",
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},
{
"id": "mp-1191649",
"created_at": "2022-09-04T14:40:11.687685Z",
"structure_string": "Ca2 Si14 Ir6\n1.0\n7.063766 -3.819306 0.000000\n7.063766 3.819306 0.000000\n4.998706 0.000000 6.284650\nCa Si Ir\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.066719 0.849765 0.672520 Si\n0.672520 0.066719 0.849765 Si\n0.849765 0.672520 0.066719 Si\n0.172520 0.349765 0.566719 Si\n0.566719 0.172520 0.349765 Si\n0.349765 0.566719 0.172520 Si\n0.933281 0.150235 0.327480 Si\n0.327480 0.933281 0.150235 Si\n0.150235 0.327480 0.933281 Si\n0.827480 0.650235 0.433281 Si\n0.433281 0.827480 0.650235 Si\n0.650235 0.433281 0.827480 Si\n0.750000 0.750000 0.750000 Si\n0.250000 0.250000 0.250000 Si\n0.070387 0.750000 0.429613 Ir\n0.429613 0.070387 0.750000 Ir\n0.750000 0.429613 0.070387 Ir\n0.929613 0.250000 0.570387 Ir\n0.570387 0.929613 0.250000 Ir\n0.250000 0.570387 0.929613 Ir\n",
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},
{
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"structure_string": "Ca6 Re4 N8\n1.0\n7.062787 -0.307755 -0.171876\n-5.663600 7.237398 0.000000\n-0.215455 -0.168604 5.360385\nCa Re N\n6 4 8\ndirect\n0.211587 0.935912 0.019338 Ca\n0.788413 0.724325 0.480662 Ca\n0.788413 0.064088 0.980662 Ca\n0.211587 0.275675 0.519338 Ca\n0.000000 0.566486 0.750000 Ca\n0.000000 0.433514 0.250000 Ca\n0.518590 0.147827 0.563025 Re\n0.481410 0.629237 0.936975 Re\n0.481410 0.852173 0.436975 Re\n0.518590 0.370763 0.063025 Re\n0.220567 0.872108 0.560104 N\n0.779433 0.651540 0.939896 N\n0.779433 0.127892 0.439896 N\n0.220567 0.348460 0.060104 N\n0.658670 0.254104 0.907536 N\n0.341330 0.595434 0.592464 N\n0.341330 0.745896 0.092464 N\n0.658670 0.404566 0.407536 N\n",
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{
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"structure_string": "Mn4 V4 Pb4 O20\n1.0\n6.067486 0.000000 0.000000\n0.000000 7.825148 0.000000\n0.000000 0.000000 9.391364\nMn V Pb O\n4 4 4 20\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.750000 0.146080 0.200496 V\n0.750000 0.646080 0.299504 V\n0.250000 0.853920 0.799504 V\n0.250000 0.353920 0.700496 V\n0.250000 0.393112 0.326742 Pb\n0.250000 0.893112 0.173258 Pb\n0.750000 0.606888 0.673258 Pb\n0.750000 0.106888 0.826742 Pb\n0.750000 0.323961 0.083747 O\n0.750000 0.823961 0.416253 O\n0.250000 0.676039 0.916253 O\n0.250000 0.176039 0.583747 O\n0.750000 0.972711 0.094809 O\n0.750000 0.472711 0.405191 O\n0.250000 0.027289 0.905191 O\n0.250000 0.527289 0.594809 O\n0.505661 0.133554 0.304748 O\n0.994339 0.633554 0.195252 O\n0.005661 0.866446 0.695252 O\n0.494339 0.366446 0.804748 O\n0.494339 0.866446 0.695252 O\n0.005661 0.366446 0.804748 O\n0.994339 0.133554 0.304748 O\n0.505661 0.633554 0.195252 O\n0.250000 0.378996 0.070303 O\n0.250000 0.878996 0.429697 O\n0.750000 0.621004 0.929697 O\n0.750000 0.121004 0.570303 O\n",
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"formula_full": "Mn4 V4 Pb4 O20",
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{
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{
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"structure_string": "Fe2 I6 O18\n1.0\n4.673799 -8.095257 0.000000\n4.673799 8.095257 0.000000\n0.000000 0.000000 5.423669\nFe I O\n2 6 18\ndirect\n0.333333 0.666667 0.632139 Fe\n0.666667 0.333333 0.132139 Fe\n0.338209 0.315889 0.491595 I\n0.977680 0.661791 0.491595 I\n0.022320 0.338209 0.991595 I\n0.315889 0.977680 0.991595 I\n0.661791 0.684111 0.991595 I\n0.684111 0.022320 0.491595 I\n0.809711 0.285067 0.902958 O\n0.524644 0.809711 0.402958 O\n0.285067 0.475356 0.402958 O\n0.714933 0.524644 0.902958 O\n0.475356 0.190289 0.902958 O\n0.190289 0.714933 0.402958 O\n0.422379 0.874532 0.842888 O\n0.547847 0.422379 0.342888 O\n0.832006 0.054536 0.254178 O\n0.777470 0.832006 0.754178 O\n0.054536 0.222530 0.754178 O\n0.945464 0.777470 0.254178 O\n0.222530 0.167994 0.254178 O\n0.874532 0.452153 0.342888 O\n0.577621 0.125468 0.342888 O\n0.452153 0.577621 0.842888 O\n0.125468 0.547847 0.842888 O\n0.167994 0.945464 0.754178 O\n",
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{
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"structure_string": "Ce2 Zn17\n1.0\n5.140284 -4.524430 0.000000\n5.140284 4.524430 0.000000\n1.157923 0.000000 6.749237\nCe Zn\n2 17\ndirect\n0.336624 0.336624 0.336624 Ce\n0.663376 0.663376 0.663376 Ce\n0.099907 0.099907 0.099907 Zn\n0.900093 0.900093 0.900093 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.294178 0.705822 0.000000 Zn\n0.705822 0.000000 0.294178 Zn\n0.000000 0.294178 0.705822 Zn\n0.705822 0.294178 0.000000 Zn\n0.294178 0.000000 0.705822 Zn\n0.000000 0.705822 0.294178 Zn\n0.160570 0.648812 0.648812 Zn\n0.648812 0.648812 0.160570 Zn\n0.648812 0.160570 0.648812 Zn\n0.351188 0.839430 0.351188 Zn\n0.839430 0.351188 0.351188 Zn\n0.351188 0.351188 0.839430 Zn\n",
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}