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{
"id": "mp-1183115",
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"structure_string": "Ac1 Al1 O3\n1.0\n3.885750 0.000000 0.000000\n0.000000 3.885750 0.000000\n0.000000 0.000000 3.885750\nAc Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Ba8 Zn8 Te4 P8 O44\n1.0\n16.402502 0.000000 0.000000\n0.000000 7.133359 0.000000\n0.000000 2.730822 9.563721\nBa Zn Te P O\n8 8 4 8 44\ndirect\n0.406156 0.742683 0.535523 Ba\n0.906156 0.257317 0.964477 Ba\n0.593844 0.257317 0.464477 Ba\n0.093844 0.742683 0.035523 Ba\n0.259243 0.277138 0.385690 Ba\n0.759243 0.722862 0.114310 Ba\n0.740757 0.722862 0.614310 Ba\n0.240757 0.277138 0.885690 Ba\n0.456238 0.569077 0.199979 Zn\n0.956238 0.430923 0.300021 Zn\n0.543762 0.430923 0.800021 Zn\n0.043762 0.569077 0.699979 Zn\n0.144008 0.817270 0.417372 Zn\n0.644008 0.182730 0.082628 Zn\n0.855992 0.182730 0.582628 Zn\n0.355992 0.817270 0.917372 Zn\n0.555381 0.830963 0.888448 Te\n0.055381 0.169037 0.611552 Te\n0.444619 0.169037 0.111552 Te\n0.944619 0.830963 0.388448 Te\n0.286494 0.795173 0.225880 P\n0.786494 0.204827 0.274120 P\n0.713506 0.204827 0.774120 P\n0.213506 0.795173 0.725880 P\n0.600856 0.774141 0.336832 P\n0.100856 0.225859 0.163168 P\n0.399144 0.225859 0.663168 P\n0.899144 0.774141 0.836832 P\n0.200262 0.712287 0.280960 O\n0.700262 0.287713 0.219040 O\n0.799738 0.287713 0.719040 O\n0.299738 0.712287 0.780960 O\n0.346843 0.619545 0.274356 O\n0.846843 0.380455 0.225644 O\n0.653157 0.380455 0.725644 O\n0.153157 0.619545 0.774356 O\n0.673125 0.628526 0.374924 O\n0.173125 0.371474 0.125076 O\n0.326875 0.371474 0.625076 O\n0.826875 0.628526 0.874924 O\n0.520346 0.650978 0.344073 O\n0.020346 0.349022 0.155927 O\n0.479654 0.349022 0.655927 O\n0.979654 0.650978 0.844073 O\n0.593195 0.893270 0.443651 O\n0.093195 0.106730 0.056349 O\n0.406805 0.106730 0.556349 O\n0.906805 0.893270 0.943651 O\n0.312277 0.959476 0.289765 O\n0.812277 0.040524 0.210235 O\n0.687723 0.040524 0.710235 O\n0.187723 0.959476 0.789765 O\n0.612447 0.905694 0.183817 O\n0.112447 0.094306 0.316183 O\n0.387553 0.094306 0.816183 O\n0.887553 0.905694 0.683817 O\n0.281542 0.866199 0.063183 O\n0.781542 0.133801 0.436817 O\n0.718458 0.133801 0.936817 O\n0.218458 0.866199 0.563183 O\n0.461722 0.743257 0.011857 O\n0.961722 0.256743 0.488143 O\n0.538278 0.256743 0.988143 O\n0.038278 0.743257 0.511857 O\n0.517971 0.711048 0.750186 O\n0.017971 0.288952 0.749814 O\n0.482029 0.288952 0.249814 O\n0.982029 0.711048 0.250186 O\n0.631671 0.641947 0.967875 O\n0.131671 0.358053 0.532125 O\n0.368329 0.358053 0.032125 O\n0.868329 0.641947 0.467875 O\n",
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"formula_full": "Ba8 Zn8 Te4 P8 O44",
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"energy": -489.0779413900001,
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"spacegroup": 14
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{
"id": "mp-6255",
"created_at": "2022-09-04T14:47:05.619518Z",
"structure_string": "Ca12 Sc8 Si12 O48\n1.0\n-6.183665 6.183665 6.183665\n6.183665 -6.183665 6.183665\n6.183665 6.183665 -6.183665\nCa Sc Si O\n12 8 12 48\ndirect\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.125000 0.375000 0.750000 Ca\n0.625000 0.875000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.375000 0.125000 0.250000 Ca\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.125000 0.875000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.490107 0.381475 0.291672 O\n0.301565 0.891368 0.009893 O\n0.608632 0.910197 0.118525 O\n0.589803 0.198435 0.208328 O\n0.118525 0.009893 0.208328 O\n0.198435 0.208328 0.589803 O\n0.198435 0.490107 0.608632 O\n0.208328 0.589803 0.198435 O\n0.381475 0.589803 0.891368 O\n0.910197 0.291672 0.301565 O\n0.291672 0.301565 0.910197 O\n0.208328 0.118525 0.009893 O\n0.490107 0.608632 0.198435 O\n0.891368 0.381475 0.589803 O\n0.009893 0.208328 0.118525 O\n0.608632 0.198435 0.490107 O\n0.589803 0.891368 0.381475 O\n0.009893 0.301565 0.891368 O\n0.910197 0.118525 0.608632 O\n0.618525 0.410197 0.108632 O\n0.118525 0.608632 0.910197 O\n0.291672 0.490107 0.381475 O\n0.891368 0.009893 0.301565 O\n0.301565 0.910197 0.291672 O\n0.509893 0.618525 0.708328 O\n0.698435 0.108632 0.990107 O\n0.391368 0.089803 0.881475 O\n0.410197 0.801565 0.791672 O\n0.881475 0.990107 0.791672 O\n0.801565 0.791672 0.410197 O\n0.801565 0.509893 0.391368 O\n0.791672 0.410197 0.801565 O\n0.698435 0.089803 0.708328 O\n0.108632 0.990107 0.698435 O\n0.708328 0.509893 0.618525 O\n0.618525 0.708328 0.509893 O\n0.881475 0.391368 0.089803 O\n0.089803 0.881475 0.391368 O\n0.990107 0.698435 0.108632 O\n0.410197 0.108632 0.618525 O\n0.391368 0.801565 0.509893 O\n0.990107 0.791672 0.881475 O\n0.108632 0.618525 0.410197 O\n0.509893 0.391368 0.801565 O\n0.791672 0.881475 0.990107 O\n0.708328 0.698435 0.089803 O\n0.089803 0.708328 0.698435 O\n0.381475 0.291672 0.490107 O\n",
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"formula_full": "Ca12 Sc8 Si12 O48",
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{
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"structure_string": "Ca4 Al8 Si4 O24\n1.0\n8.759446 0.000000 0.000000\n0.000000 5.329814 0.000000\n0.000000 2.798715 9.376809\nCa Al Si O\n4 8 4 24\ndirect\n0.937807 0.747754 0.767733 Ca\n0.437807 0.752246 0.232267 Ca\n0.562193 0.247754 0.767733 Ca\n0.062193 0.252246 0.232267 Ca\n0.152847 0.794433 0.037798 Al\n0.652847 0.705567 0.962202 Al\n0.847153 0.205567 0.962202 Al\n0.347153 0.294433 0.037798 Al\n0.341251 0.760092 0.756581 Al\n0.841251 0.739908 0.243419 Al\n0.158749 0.260092 0.756581 Al\n0.658749 0.239908 0.243419 Al\n0.653720 0.779056 0.536357 Si\n0.153720 0.720944 0.463643 Si\n0.346280 0.220944 0.463643 Si\n0.846280 0.279056 0.536357 Si\n0.169836 0.891850 0.846335 O\n0.977676 0.676544 0.117376 O\n0.226258 0.026547 0.114047 O\n0.665575 0.866778 0.361582 O\n0.490785 0.704832 0.614707 O\n0.741527 0.004909 0.595557 O\n0.165575 0.633222 0.638418 O\n0.990785 0.795168 0.385293 O\n0.241527 0.495091 0.404443 O\n0.669836 0.608150 0.153665 O\n0.477676 0.823456 0.882624 O\n0.726258 0.473453 0.885953 O\n0.334425 0.133222 0.638418 O\n0.509215 0.295168 0.385293 O\n0.258473 0.995091 0.404443 O\n0.830164 0.108150 0.153665 O\n0.022324 0.323456 0.882624 O\n0.773742 0.973453 0.885953 O\n0.330164 0.391850 0.846335 O\n0.522324 0.176544 0.117376 O\n0.273742 0.526547 0.114047 O\n0.834425 0.366778 0.361582 O\n0.009215 0.204832 0.614707 O\n0.758473 0.504909 0.595557 O\n",
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{
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{
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"structure_string": "Li4 Fe2 P4 O14\n1.0\n5.700310 0.000253 0.000061\n2.850475 6.479391 3.400747\n0.000086 0.128907 7.952684\nLi Fe P O\n4 2 4 14\ndirect\n0.049894 0.549858 0.809459 Li\n0.950080 0.450144 0.190531 Li\n0.400142 0.549900 0.309478 Li\n0.599839 0.450096 0.690540 Li\n0.999997 0.999993 0.000008 Fe\n0.000080 0.000003 0.499930 Fe\n0.755148 0.774491 0.360103 P\n0.244847 0.225510 0.639903 P\n0.470382 0.774577 0.860099 P\n0.529617 0.225420 0.139906 P\n0.887715 0.775350 0.528893 O\n0.510201 0.999954 0.249994 O\n0.304646 0.762383 0.714984 O\n0.742676 0.613047 0.924925 O\n0.663006 0.224601 0.971081 O\n0.933133 0.762269 0.215031 O\n0.695385 0.237613 0.284995 O\n0.336978 0.775385 0.028915 O\n0.489784 0.000049 0.750016 O\n0.355620 0.387033 0.575080 O\n0.066857 0.237718 0.784993 O\n0.112299 0.224680 0.471105 O\n0.257313 0.386947 0.075073 O\n0.644362 0.612976 0.424956 O\n",
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{
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{
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}