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{
"id": "mp-1077151",
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{
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"formula_full": "V2 H38 S4 N6 O27",
"formula_reduced": "V2H38S4(N2O9)3",
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"spacegroup": 2
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{
"id": "mp-757541",
"created_at": "2022-09-04T14:42:25.665758Z",
"structure_string": "Li12 Si12 Bi12 O48\n1.0\n5.966679 0.000000 0.000000\n0.000000 8.948948 0.000000\n0.000000 0.000000 21.120764\nLi Si Bi O\n12 12 12 48\ndirect\n0.918475 0.239002 0.994621 Li\n0.418475 0.760998 0.005379 Li\n0.608620 0.745169 0.169907 Li\n0.929863 0.258610 0.162129 Li\n0.429863 0.758610 0.337871 Li\n0.108620 0.245169 0.330093 Li\n0.918475 0.260998 0.494621 Li\n0.418475 0.739002 0.505379 Li\n0.608620 0.754831 0.669907 Li\n0.929863 0.241390 0.662129 Li\n0.429863 0.741390 0.837871 Li\n0.108620 0.254831 0.830093 Li\n0.976907 0.940576 0.079056 Si\n0.540927 0.444753 0.086717 Si\n0.009267 0.553144 0.248335 Si\n0.509267 0.053144 0.251665 Si\n0.040927 0.944753 0.413283 Si\n0.476907 0.440576 0.420944 Si\n0.976907 0.559424 0.579056 Si\n0.540927 0.055247 0.586717 Si\n0.009267 0.946856 0.748335 Si\n0.509267 0.446856 0.751665 Si\n0.040927 0.555247 0.913283 Si\n0.476907 0.059424 0.920944 Si\n0.057256 0.514840 0.076870 Bi\n0.447047 0.022419 0.093604 Bi\n0.028733 0.981105 0.241335 Bi\n0.528733 0.481105 0.258665 Bi\n0.947047 0.522419 0.406396 Bi\n0.557256 0.014840 0.423130 Bi\n0.057256 0.985160 0.576870 Bi\n0.447047 0.477581 0.593604 Bi\n0.028733 0.518895 0.741335 Bi\n0.528733 0.018895 0.758665 Bi\n0.947047 0.977581 0.906396 Bi\n0.557256 0.485160 0.923130 Bi\n0.458881 0.967496 0.987280 O\n0.958881 0.032504 0.012720 O\n0.529271 0.565299 0.027709 O\n0.775901 0.344579 0.081164 O\n0.314421 0.337986 0.080337 O\n0.204659 0.830932 0.078217 O\n0.743902 0.855151 0.098332 O\n0.047329 0.064797 0.134759 O\n0.529840 0.539559 0.152665 O\n0.037396 0.459999 0.182578 O\n0.442764 0.927530 0.196906 O\n0.284376 0.164489 0.253294 O\n0.740166 0.144220 0.231379 O\n0.784376 0.664489 0.246706 O\n0.240166 0.644220 0.268621 O\n0.942764 0.427530 0.303094 O\n0.537396 0.959999 0.317422 O\n0.029840 0.039559 0.347335 O\n0.547329 0.564797 0.365241 O\n0.243902 0.355151 0.401668 O\n0.704659 0.330932 0.421783 O\n0.814421 0.837986 0.419663 O\n0.275901 0.844579 0.418836 O\n0.029271 0.065299 0.472291 O\n0.458881 0.532504 0.487280 O\n0.958881 0.467496 0.512720 O\n0.529271 0.934701 0.527709 O\n0.775901 0.155421 0.581164 O\n0.314421 0.162014 0.580337 O\n0.204659 0.669068 0.578217 O\n0.743902 0.644849 0.598332 O\n0.047329 0.435203 0.634759 O\n0.529840 0.960441 0.652665 O\n0.037396 0.040001 0.682578 O\n0.442764 0.572470 0.696906 O\n0.740166 0.355780 0.731379 O\n0.284376 0.335511 0.753294 O\n0.240166 0.855780 0.768621 O\n0.784376 0.835511 0.746706 O\n0.942764 0.072470 0.803094 O\n0.537396 0.540001 0.817422 O\n0.029840 0.460441 0.847335 O\n0.547329 0.935203 0.865241 O\n0.243902 0.144849 0.901668 O\n0.704659 0.169068 0.921783 O\n0.814421 0.662014 0.919663 O\n0.275901 0.655421 0.918836 O\n0.029271 0.434701 0.972291 O\n",
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"elements": [
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"formula_full": "Li12 Si12 Bi12 O48",
"formula_reduced": "LiSiBiO4",
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},
{
"id": "mp-1183522",
"created_at": "2022-09-04T14:42:25.668904Z",
"structure_string": "Ca6 Tb2\n1.0\n3.788980 -6.562706 0.000000\n3.788980 6.562706 0.000000\n0.000000 0.000000 6.251866\nCa Tb\n6 2\ndirect\n0.170311 0.340623 0.250000 Ca\n0.659377 0.829689 0.250000 Ca\n0.170311 0.829689 0.250000 Ca\n0.829689 0.659377 0.750000 Ca\n0.340623 0.170311 0.750000 Ca\n0.829689 0.170311 0.750000 Ca\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n",
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],
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"formula_full": "Ca6 Tb2",
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{
"id": "mp-976595",
"created_at": "2022-09-04T14:42:25.672544Z",
"structure_string": "Li1 Lu2 In1\n1.0\n0.000000 3.651474 3.651474\n3.651474 0.000000 3.651474\n3.651474 3.651474 0.000000\nLi Lu In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 In\n",
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{
"id": "mp-776599",
"created_at": "2022-09-04T14:42:25.675277Z",
"structure_string": "Na2 Ti4 P6 O24\n1.0\n8.585971 0.000000 0.000000\n4.252762 7.460911 0.000000\n4.246588 2.486174 7.505520\nNa Ti P O\n2 4 6 24\ndirect\n0.750802 0.085013 0.832528 Na\n0.249198 0.914987 0.167472 Na\n0.150403 0.143116 0.568207 Ti\n0.653777 0.635364 0.062348 Ti\n0.346223 0.364636 0.937652 Ti\n0.849597 0.856884 0.431793 Ti\n0.965967 0.249514 0.253299 P\n0.465405 0.031613 0.750710 P\n0.752809 0.467105 0.749066 P\n0.247191 0.532895 0.250934 P\n0.534595 0.968387 0.249290 P\n0.034033 0.750486 0.746701 P\n0.514711 0.152045 0.089707 O\n0.154695 0.239914 0.096916 O\n0.916509 0.086845 0.276962 O\n0.991646 0.216945 0.424648 O\n0.242649 0.507946 0.093325 O\n0.910225 0.279460 0.722575 O\n0.632845 0.002454 0.581235 O\n0.809420 0.442247 0.206560 O\n0.461110 0.188549 0.794604 O\n0.277925 0.090728 0.722173 O\n0.782867 0.633024 0.579812 O\n0.561717 0.450732 0.794943 O\n0.438283 0.549268 0.205057 O\n0.217133 0.366976 0.420188 O\n0.722075 0.909272 0.277827 O\n0.538890 0.811451 0.205396 O\n0.190580 0.557753 0.793440 O\n0.367155 0.997546 0.418765 O\n0.089775 0.720540 0.277425 O\n0.757351 0.492054 0.906675 O\n0.008354 0.783055 0.575352 O\n0.083491 0.913155 0.723038 O\n0.845305 0.760086 0.903084 O\n0.485289 0.847955 0.910293 O\n",
"nsites": 36,
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"density_atomic": 0.07487562103439185,
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"formula_full": "Na2 Ti4 P6 O24",
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"energy": -293.13327649,
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"spacegroup": 2
},
{
"id": "mp-777863",
"created_at": "2022-09-04T14:42:25.680548Z",
"structure_string": "Li24 Mn4 V12 P24 O96\n1.0\n10.241685 0.091026 -0.001309\n-3.328160 9.650697 0.043792\n-0.002091 0.075128 16.679396\nLi Mn V P O\n24 4 12 24 96\ndirect\n0.060029 0.938755 0.813362 Li\n0.062726 0.437736 0.687727 Li\n0.189386 0.812699 0.438435 Li\n0.249414 0.500043 0.875945 Li\n0.249365 0.499633 0.376078 Li\n0.311005 0.688945 0.061016 Li\n0.184306 0.310699 0.062222 Li\n0.439647 0.561362 0.686475 Li\n0.250332 0.001955 0.624284 Li\n0.562077 0.939102 0.187319 Li\n0.313252 0.188154 0.437742 Li\n0.250469 0.999747 0.123809 Li\n0.688327 0.811693 0.562142 Li\n0.437767 0.063248 0.812607 Li\n0.562211 0.436604 0.313513 Li\n0.814116 0.689434 0.937870 Li\n0.687880 0.309828 0.938721 Li\n0.749166 0.499646 0.625249 Li\n0.749560 0.498883 0.124489 Li\n0.751044 0.000973 0.874803 Li\n0.811699 0.188546 0.561922 Li\n0.937411 0.559986 0.312347 Li\n0.750590 0.998952 0.375352 Li\n0.937960 0.063033 0.186525 Li\n0.000013 0.500091 0.499987 Mn\n0.000617 0.000316 0.500217 Mn\n0.749509 0.750496 0.750362 Mn\n0.500173 0.999914 0.000030 Mn\n0.999424 0.500310 0.000028 V\n0.249765 0.750769 0.749811 V\n0.250078 0.749999 0.249944 V\n0.000034 0.000106 0.000108 V\n0.249980 0.250688 0.749769 V\n0.250488 0.249379 0.249653 V\n0.499910 0.499888 0.499858 V\n0.499364 0.499484 0.999705 V\n0.500540 0.999680 0.500015 V\n0.749977 0.749229 0.250227 V\n0.749953 0.250026 0.750052 V\n0.750275 0.249294 0.250249 V\n0.998977 0.751938 0.623931 P\n0.061889 0.937963 0.312899 P\n0.999598 0.749761 0.125562 P\n0.183217 0.808868 0.937281 P\n0.000317 0.251178 0.874978 P\n0.001400 0.248360 0.376396 P\n0.062303 0.437242 0.188562 P\n0.315804 0.691476 0.562701 P\n0.191006 0.318076 0.561898 P\n0.499609 0.751332 0.876469 P\n0.565567 0.937714 0.689037 P\n0.310840 0.184807 0.938584 P\n0.500374 0.750384 0.374370 P\n0.437967 0.561358 0.187305 P\n0.559712 0.434538 0.812071 P\n0.499706 0.248722 0.625112 P\n0.437928 0.062569 0.311472 P\n0.688326 0.813846 0.061754 P\n0.500077 0.248431 0.123176 P\n0.809841 0.683213 0.437823 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{
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"total_magnetization": 0.0013469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.143000Z",
"spacegroup": 225
}
]
}