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{
"id": "mp-1183719",
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{
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{
"id": "mp-1201544",
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"structure_string": "Zn3 P6 H30 N6 O26\n1.0\n7.519392 -0.097520 -0.095198\n-1.832121 9.284330 -2.230945\n-0.053096 -0.120561 9.924686\nZn P H N O\n3 6 30 6 26\ndirect\n0.500000 0.000000 0.500000 Zn\n0.090285 0.318986 0.139509 Zn\n0.909715 0.681014 0.860491 Zn\n0.665602 0.242587 0.034218 P\n0.334398 0.757413 0.965782 P\n0.511537 0.403918 0.281985 P\n0.488463 0.596082 0.718015 P\n0.746337 0.198040 0.307673 P\n0.253663 0.801960 0.692327 P\n0.683849 0.492099 0.118792 H\n0.316151 0.507901 0.881208 H\n0.631987 0.366371 0.481484 H\n0.368013 0.633629 0.518516 H\n0.578627 0.031517 0.117378 H\n0.421373 0.968483 0.882622 H\n0.037345 0.573138 0.277410 H\n0.962655 0.426862 0.722590 H\n0.954063 0.677662 0.507671 H\n0.045937 0.322338 0.492329 H\n0.880326 0.954921 0.332967 H\n0.119674 0.045079 0.667033 H\n0.954771 0.817893 0.348985 H\n0.045229 0.182107 0.651015 H\n0.523686 0.280346 0.655126 H\n0.476314 0.719654 0.344874 H\n0.559321 0.177242 0.749658 H\n0.440679 0.822758 0.250342 H\n0.137841 0.224392 0.867895 H\n0.862159 0.775608 0.132105 H\n0.332067 0.252278 0.945497 H\n0.667933 0.747722 0.054503 H\n0.818921 0.992377 0.641249 H\n0.181079 0.007623 0.358751 H\n0.684875 0.845851 0.648322 H\n0.315125 0.154149 0.351678 H\n0.781982 0.626740 0.399178 H\n0.218018 0.373260 0.600822 H\n0.107360 0.594586 0.129153 H\n0.892640 0.405414 0.870847 H\n0.615195 0.394986 0.132462 N\n0.384805 0.605014 0.867538 N\n0.628771 0.324229 0.376313 N\n0.371229 0.675771 0.623687 N\n0.653257 0.136975 0.144866 N\n0.346743 0.863025 0.855134 N\n0.519936 0.167570 0.917289 O\n0.480064 0.832430 0.082711 O\n0.859274 0.285001 0.992388 O\n0.140726 0.714999 0.007612 O\n0.320536 0.309977 0.249513 O\n0.679464 0.690023 0.750487 O\n0.539824 0.562333 0.357967 O\n0.460176 0.437667 0.642033 O\n0.717177 0.076301 0.380425 O\n0.282823 0.923699 0.619575 O\n0.945951 0.269384 0.302114 O\n0.054049 0.730616 0.697886 O\n0.916684 0.659329 0.407903 O\n0.083316 0.340671 0.592097 O\n0.966488 0.892750 0.294452 O\n0.033512 0.107250 0.705548 O\n0.570572 0.191601 0.654188 O\n0.429428 0.808399 0.345812 O\n0.217867 0.290515 0.949047 O\n0.782133 0.709485 0.050953 O\n0.705165 0.922629 0.598133 O\n0.294835 0.077371 0.401867 O\n0.106062 0.534618 0.196841 O\n0.893938 0.465382 0.803159 O\n0.060185 0.034147 0.045506 O\n0.939815 0.965853 0.954494 O\n",
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"formula_full": "Zn3 P6 H30 N6 O26",
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{
"id": "mp-1216062",
"created_at": "2022-09-04T14:46:01.767120Z",
"structure_string": "Y1 Cr5 Fe7\n1.0\n0.000000 0.000000 4.737357\n-4.161322 4.136105 2.368679\n-4.161322 -4.136105 -2.368679\nY Cr Fe\n1 5 7\ndirect\n0.000000 0.003897 0.003897 Y\n0.632128 0.365924 0.630180 Cr\n0.367872 0.630180 0.365924 Cr\n0.000000 0.367594 0.367594 Cr\n0.000000 0.632345 0.632345 Cr\n0.500000 0.777015 0.777015 Cr\n0.502561 0.997806 0.501715 Fe\n0.001349 0.997806 0.501715 Fe\n0.497439 0.501715 0.997806 Fe\n0.998651 0.501715 0.997806 Fe\n0.500000 0.223038 0.223038 Fe\n0.274755 0.225727 0.775236 Fe\n0.725245 0.775236 0.225727 Fe\n",
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{
"id": "mp-753575",
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"structure_string": "Ba1 Ca1 I4\n1.0\n4.822395 0.000000 0.000000\n0.000000 7.310614 0.000000\n0.000000 0.078694 8.516304\nBa Ca I\n1 1 4\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.252861 0.692974 I\n0.500000 0.236918 0.142712 I\n0.500000 0.763082 0.857288 I\n0.000000 0.747139 0.307026 I\n",
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{
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"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.626942 -2.817946 0.000000\n1.626942 2.817946 0.000000\n0.000000 0.000000 36.892241\nMo W Se S\n2 2 4 4\ndirect\n0.000000 0.000000 0.093918 Mo\n0.000000 0.000000 0.469675 Mo\n0.333333 0.666667 0.281775 W\n0.333333 0.666667 0.657544 W\n0.000000 0.000000 0.328099 Se\n0.333333 0.666667 0.423677 Se\n0.333333 0.666667 0.515684 Se\n0.000000 0.000000 0.235457 Se\n0.000000 0.000000 0.699542 S\n0.333333 0.666667 0.052031 S\n0.333333 0.666667 0.135808 S\n0.000000 0.000000 0.615539 S\n",
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{
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{
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{
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"structure_string": "Nd2 Te6\n1.0\n2.195213 -13.761206 0.000000\n2.195213 13.761206 0.000000\n0.000000 0.000000 4.395278\nNd Te\n2 6\ndirect\n0.672064 0.327936 0.750000 Nd\n0.327936 0.672064 0.250000 Nd\n0.921479 0.078521 0.250000 Te\n0.078521 0.921479 0.750000 Te\n0.207277 0.792723 0.250000 Te\n0.792723 0.207277 0.750000 Te\n0.421457 0.578543 0.750000 Te\n0.578543 0.421457 0.250000 Te\n",
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{
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"structure_string": "Sb4 P4 O24\n1.0\n8.351543 0.000000 -0.613336\n0.000000 11.795603 0.000000\n0.219668 0.000000 5.111658\nSb P O\n4 4 24\ndirect\n0.448433 0.330535 0.738062 Sb\n0.551567 0.830535 0.761938 Sb\n0.551567 0.669465 0.261938 Sb\n0.448433 0.169465 0.238062 Sb\n0.700309 0.089131 0.773848 P\n0.299691 0.589131 0.726152 P\n0.299691 0.910869 0.226152 P\n0.700309 0.410869 0.273848 P\n0.586684 0.174568 0.590151 O\n0.413316 0.674568 0.909849 O\n0.413316 0.825432 0.409849 O\n0.586684 0.325432 0.090151 O\n0.867613 0.125524 0.775140 O\n0.132387 0.625523 0.724860 O\n0.132387 0.874477 0.224860 O\n0.867613 0.374477 0.275140 O\n0.619152 0.088373 0.051115 O\n0.380848 0.588373 0.448885 O\n0.380848 0.911627 0.948885 O\n0.619152 0.411627 0.551115 O\n0.661950 0.968422 0.650381 O\n0.338050 0.468422 0.849619 O\n0.338050 0.031578 0.349619 O\n0.661950 0.531578 0.150381 O\n0.330082 0.213552 0.921786 O\n0.669918 0.713552 0.578214 O\n0.669918 0.786448 0.078214 O\n0.330082 0.286448 0.421786 O\n0.113759 0.020420 0.783037 O\n0.886241 0.520420 0.716963 O\n0.886241 0.979580 0.216963 O\n0.113759 0.479580 0.283037 O\n",
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{
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"structure_string": "Na4 Fe4 P4 O16\n1.0\n4.982504 -0.000071 -0.004153\n-0.000098 6.351664 -0.000018\n-0.008671 -0.000031 10.554438\nNa Fe P O\n4 4 4 16\ndirect\n0.999996 0.999994 0.999967 Na\n0.499966 0.000001 0.500020 Na\n0.999989 0.499996 0.999971 Na\n0.499960 0.500010 0.500015 Na\n0.487791 0.750024 0.213138 Fe\n0.512047 0.250003 0.786782 Fe\n0.011184 0.749937 0.712925 Fe\n0.988744 0.250029 0.287090 Fe\n0.560259 0.750008 0.892080 P\n0.939136 0.750010 0.392256 P\n0.439830 0.250008 0.107913 P\n0.060832 0.249972 0.607773 P\n0.748995 0.250000 0.116254 O\n0.251074 0.749983 0.883724 O\n0.751845 0.250004 0.615822 O\n0.248132 0.750012 0.384259 O\n0.654702 0.749986 0.032950 O\n0.345385 0.250000 0.967043 O\n0.154367 0.249997 0.466682 O\n0.845501 0.750014 0.533348 O\n0.194445 0.444587 0.674280 O\n0.693132 0.555255 0.825474 O\n0.805564 0.944645 0.325703 O\n0.307021 0.055257 0.174537 O\n0.805579 0.555368 0.325707 O\n0.307038 0.444778 0.174527 O\n0.194395 0.055334 0.674263 O\n0.693090 0.944786 0.825494 O\n",
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],
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"density_atomic": 0.08382779519956987,
"volume": 334.0180895052775,
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"formula_full": "Na4 Fe4 P4 O16",
"formula_reduced": "NaFePO4",
"formula_anonymous": "ABCD4",
"energy": -207.45471005,
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},
{
"id": "mp-1174886",
"created_at": "2022-09-04T14:46:01.950275Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.990302 0.000000 0.000000\n-1.606511 4.834426 0.000000\n-0.109716 -0.092594 8.874015\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.493408 0.495549 0.170871 Li\n0.999534 0.502419 0.345616 Li\n0.500000 0.500000 0.500000 Li\n0.000466 0.497581 0.654384 Li\n0.506592 0.504451 0.829129 Li\n0.000000 0.000000 0.500000 Li\n0.002575 0.004766 0.831730 Mn\n0.997425 0.995234 0.168270 Mn\n0.500000 0.000000 0.000000 Co\n0.493308 0.994376 0.341093 Co\n0.506692 0.005624 0.658907 Co\n0.256714 0.782279 0.845694 O\n0.763084 0.784173 0.996599 O\n0.229362 0.764045 0.167442 O\n0.749605 0.777203 0.314644 O\n0.276426 0.756242 0.501604 O\n0.758722 0.779129 0.682967 O\n0.743286 0.217721 0.154306 O\n0.241278 0.220871 0.317033 O\n0.723574 0.243758 0.498396 O\n0.250395 0.222797 0.685356 O\n0.770638 0.235955 0.832558 O\n0.236916 0.215827 0.003401 O\n",
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],
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"density_atomic": 0.11210354273176433,
"volume": 214.08779254573588,
"volume_molar": 5.371945090450418,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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]
}