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{
"id": "mp-1202249",
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"structure_string": "Na6 Np2 H28 O24\n1.0\n-5.973159 -4.485671 3.168233\n5.973159 -4.485671 -3.168233\n5.883447 4.485671 7.896776\nNa Np H O\n6 2 28 24\ndirect\n0.900495 0.028938 0.613919 Na\n0.915018 0.286576 0.886081 Na\n0.099505 0.971062 0.386081 Na\n0.084982 0.713424 0.113919 Na\n0.329115 0.579115 0.750000 Na\n0.670885 0.420885 0.250000 Na\n0.500000 0.500000 0.500000 Np\n0.500000 0.000000 0.000000 Np\n0.794325 0.371942 0.493093 H\n0.378849 0.301232 0.006907 H\n0.205675 0.628058 0.506907 H\n0.621151 0.698768 0.993093 H\n0.810092 0.130400 0.344624 H\n0.285776 0.465468 0.155376 H\n0.189908 0.869600 0.655376 H\n0.714224 0.534532 0.844624 H\n0.021360 0.295442 0.454053 H\n0.341389 0.567307 0.045947 H\n0.978640 0.704558 0.545947 H\n0.658611 0.432693 0.954053 H\n0.310941 0.251088 0.660587 H\n0.090502 0.650354 0.839413 H\n0.689059 0.748912 0.339413 H\n0.909498 0.349646 0.160587 H\n0.337310 0.251181 0.813387 H\n0.937794 0.523923 0.686613 H\n0.662690 0.748819 0.186613 H\n0.062206 0.476077 0.313387 H\n0.045917 0.957524 0.885233 H\n0.572291 0.160683 0.614767 H\n0.954083 0.042476 0.114767 H\n0.427709 0.839317 0.385233 H\n0.818423 0.857429 0.792418 H\n0.565011 0.026005 0.707582 H\n0.181577 0.142571 0.207582 H\n0.434989 0.973995 0.292418 H\n0.617566 0.620166 0.695335 O\n0.424831 0.922231 0.804665 O\n0.382434 0.379834 0.304665 O\n0.575169 0.077769 0.195335 O\n0.402252 0.261316 0.532698 O\n0.228618 0.869554 0.967302 O\n0.597748 0.738684 0.467302 O\n0.771382 0.130446 0.032698 O\n0.789233 0.490009 0.513486 O\n0.476523 0.275747 0.986514 O\n0.210767 0.509991 0.486514 O\n0.523477 0.724253 0.013486 O\n0.920231 0.164092 0.435154 O\n0.228938 0.485077 0.064846 O\n0.079769 0.835908 0.564846 O\n0.771062 0.514923 0.935154 O\n0.252666 0.262664 0.726056 O\n0.036608 0.526610 0.773944 O\n0.747334 0.737336 0.273944 O\n0.963392 0.473390 0.226056 O\n0.936817 0.981517 0.830339 O\n0.651178 0.106478 0.669661 O\n0.063183 0.018483 0.169661 O\n0.348822 0.893522 0.330339 O\n",
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"spacegroup": 15
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{
"id": "mp-780490",
"created_at": "2022-09-04T14:47:56.485734Z",
"structure_string": "Li4 Cr4 P8 O32\n1.0\n5.182686 0.000000 0.000000\n0.000000 10.526597 0.000000\n0.000000 0.000000 11.085474\nLi Cr P O\n4 4 8 32\ndirect\n0.780641 0.734088 0.109767 Li\n0.219359 0.234088 0.390233 Li\n0.719359 0.265912 0.609767 Li\n0.280641 0.765912 0.890233 Li\n0.233708 0.402605 0.142938 Cr\n0.766292 0.902605 0.357062 Cr\n0.266292 0.597395 0.642938 Cr\n0.733708 0.097395 0.857062 Cr\n0.239543 0.092264 0.038419 P\n0.257170 0.859506 0.175290 P\n0.742830 0.359506 0.324710 P\n0.760457 0.592264 0.461581 P\n0.260457 0.907736 0.538419 P\n0.242830 0.140494 0.675290 P\n0.757170 0.640494 0.824710 P\n0.739543 0.407736 0.961581 P\n0.988073 0.052690 0.977608 O\n0.975772 0.458180 0.029722 O\n0.204684 0.796837 0.055756 O\n0.254970 0.230738 0.070878 O\n0.245163 0.014001 0.164159 O\n0.245901 0.535565 0.212636 O\n0.963580 0.324079 0.237596 O\n0.524730 0.826380 0.227067 O\n0.475270 0.326380 0.272933 O\n0.036420 0.824079 0.262404 O\n0.754099 0.035565 0.287364 O\n0.754837 0.514001 0.335841 O\n0.745030 0.730738 0.429122 O\n0.795316 0.296837 0.444244 O\n0.024228 0.958180 0.470278 O\n0.011927 0.552690 0.522392 O\n0.511927 0.947310 0.477608 O\n0.524228 0.541820 0.529722 O\n0.295316 0.203163 0.555756 O\n0.245030 0.769262 0.570878 O\n0.254837 0.985999 0.664159 O\n0.254099 0.464435 0.712636 O\n0.536420 0.675921 0.737596 O\n0.975270 0.173620 0.727067 O\n0.024730 0.673620 0.772933 O\n0.463580 0.175921 0.762404 O\n0.745901 0.964435 0.787364 O\n0.745163 0.485999 0.835841 O\n0.754970 0.269262 0.929122 O\n0.704684 0.703163 0.944244 O\n0.475772 0.041820 0.970278 O\n0.488073 0.447310 0.022392 O\n",
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"formula_full": "Li4 Cr4 P8 O32",
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{
"id": "mp-21770",
"created_at": "2022-09-04T14:43:40.298377Z",
"structure_string": "Cu16 As8 O36\n1.0\n6.512909 0.000000 0.000000\n0.000000 8.329794 0.000000\n0.000000 0.000000 14.084386\nCu As O\n16 8 36\ndirect\n0.250000 0.365057 0.050387 Cu\n0.750000 0.634943 0.949613 Cu\n0.250000 0.865057 0.449613 Cu\n0.750000 0.134943 0.550387 Cu\n0.507233 0.352973 0.845149 Cu\n0.007233 0.647027 0.154851 Cu\n0.992767 0.852973 0.654851 Cu\n0.492767 0.147027 0.345149 Cu\n0.492767 0.647027 0.154851 Cu\n0.992767 0.352973 0.845149 Cu\n0.007233 0.147027 0.345149 Cu\n0.507233 0.852973 0.654851 Cu\n0.250000 0.573583 0.586758 Cu\n0.750000 0.426417 0.413242 Cu\n0.250000 0.073583 0.913242 Cu\n0.750000 0.926417 0.086758 Cu\n0.250000 0.500428 0.343528 As\n0.750000 0.499572 0.656472 As\n0.250000 0.000428 0.156472 As\n0.750000 0.999572 0.843528 As\n0.250000 0.155772 0.590446 As\n0.750000 0.844228 0.409554 As\n0.250000 0.655772 0.909554 As\n0.750000 0.344228 0.090447 As\n0.250000 0.353961 0.615856 O\n0.750000 0.646039 0.384144 O\n0.250000 0.853961 0.884144 O\n0.750000 0.146039 0.115856 O\n0.250000 0.310658 0.908374 O\n0.750000 0.689342 0.091626 O\n0.250000 0.810658 0.591626 O\n0.750000 0.189342 0.408374 O\n0.533329 0.620075 0.647935 O\n0.033329 0.379925 0.352065 O\n0.966671 0.120075 0.852065 O\n0.466671 0.879925 0.147935 O\n0.466671 0.379925 0.352065 O\n0.966671 0.620075 0.647935 O\n0.250000 0.630335 0.439087 O\n0.033329 0.879925 0.147935 O\n0.474992 0.581690 0.858053 O\n0.974992 0.418310 0.141947 O\n0.025008 0.081690 0.641947 O\n0.525008 0.918310 0.358053 O\n0.525008 0.418310 0.141947 O\n0.025008 0.581690 0.858053 O\n0.974992 0.918310 0.358053 O\n0.474992 0.081690 0.641947 O\n0.750000 0.885143 0.738632 O\n0.250000 0.114857 0.261368 O\n0.750000 0.385143 0.761368 O\n0.250000 0.614857 0.238632 O\n0.750000 0.899614 0.528679 O\n0.250000 0.100386 0.471321 O\n0.750000 0.399614 0.971321 O\n0.250000 0.600386 0.028679 O\n0.750000 0.869665 0.939087 O\n0.250000 0.130335 0.060913 O\n0.750000 0.369665 0.560913 O\n0.533329 0.120075 0.852065 O\n",
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"spacegroup": 62
},
{
"id": "mp-941221",
"created_at": "2022-09-04T14:46:04.715801Z",
"structure_string": "Li6 B30 H30\n1.0\n3.543921 -6.138252 0.000000\n3.543921 6.138252 0.000000\n0.000000 0.000000 14.983214\nLi B H\n6 30 30\ndirect\n0.500000 0.000000 0.240861 Li\n0.000000 0.500000 0.574194 Li\n0.500000 0.500000 0.907528 Li\n0.000000 0.500000 0.092472 Li\n0.500000 0.000000 0.759139 Li\n0.500000 0.500000 0.425806 Li\n0.697568 0.348784 0.333333 B\n0.651216 0.348784 0.666667 B\n0.651216 0.302432 0.000000 B\n0.302432 0.651216 0.333333 B\n0.348784 0.651216 0.666667 B\n0.348784 0.697568 0.000000 B\n0.876116 0.269801 0.300475 B\n0.730199 0.606315 0.633809 B\n0.393685 0.123884 0.967142 B\n0.123884 0.730199 0.300475 B\n0.269801 0.393685 0.633809 B\n0.606315 0.876116 0.967142 B\n0.269801 0.876116 0.032858 B\n0.606315 0.730199 0.699525 B\n0.123884 0.393685 0.366191 B\n0.730199 0.123884 0.032858 B\n0.393685 0.269801 0.699525 B\n0.876116 0.606315 0.366191 B\n0.879423 0.509713 0.253349 B\n0.490287 0.369710 0.586682 B\n0.630290 0.120577 0.920015 B\n0.120577 0.490287 0.253349 B\n0.509713 0.630290 0.586682 B\n0.369710 0.879423 0.920015 B\n0.509713 0.879423 0.079985 B\n0.369710 0.490287 0.746651 B\n0.120577 0.630290 0.413318 B\n0.490287 0.120577 0.079985 B\n0.630290 0.509713 0.746651 B\n0.879423 0.369710 0.413318 B\n0.500961 0.250481 0.333333 H\n0.749519 0.250481 0.666667 H\n0.749519 0.499039 0.000000 H\n0.499039 0.749519 0.333333 H\n0.250481 0.749519 0.666667 H\n0.250481 0.500961 0.000000 H\n0.818378 0.090862 0.270902 H\n0.909138 0.727516 0.604236 H\n0.272484 0.181622 0.937569 H\n0.181622 0.909138 0.270902 H\n0.090862 0.272484 0.604236 H\n0.727516 0.818378 0.937569 H\n0.090862 0.818378 0.062431 H\n0.727516 0.909138 0.729098 H\n0.181622 0.272484 0.395764 H\n0.909138 0.181622 0.062431 H\n0.272484 0.090862 0.729098 H\n0.818378 0.727516 0.395764 H\n0.807644 0.537443 0.184968 H\n0.462557 0.270200 0.518302 H\n0.729800 0.192356 0.851635 H\n0.192356 0.462557 0.184968 H\n0.537443 0.729800 0.518302 H\n0.270200 0.807644 0.851635 H\n0.537443 0.807644 0.148365 H\n0.270200 0.462557 0.815032 H\n0.192356 0.729800 0.481698 H\n0.462557 0.192356 0.148365 H\n0.729800 0.537443 0.815032 H\n0.807644 0.270200 0.481698 H\n",
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},
{
"id": "mp-1203159",
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"structure_string": "Rb6 Mn6 P6 O20 F14\n1.0\n7.038588 4.502120 -3.172823\n7.038588 -4.502120 -3.172823\n-0.041472 0.000000 -12.415528\nRb Mn P O F\n6 6 6 20 14\ndirect\n0.457866 0.892598 0.074497 Rb\n0.892598 0.457866 0.574497 Rb\n0.062503 0.690562 0.071931 Rb\n0.690562 0.062503 0.571931 Rb\n0.851710 0.282455 0.083128 Rb\n0.282455 0.851710 0.583128 Rb\n0.128357 0.217161 0.303101 Mn\n0.217161 0.128357 0.803101 Mn\n0.379466 0.457360 0.311224 Mn\n0.457360 0.379466 0.811224 Mn\n0.623825 0.966639 0.303709 Mn\n0.966639 0.623825 0.803709 Mn\n0.440981 0.282645 0.104644 P\n0.282645 0.440981 0.604644 P\n0.051711 0.884536 0.286188 P\n0.884536 0.051711 0.786188 P\n0.714631 0.552537 0.291285 P\n0.552537 0.714631 0.791285 P\n0.590764 0.102199 0.145902 O\n0.102199 0.590764 0.645902 O\n0.260212 0.270767 0.144290 O\n0.270767 0.260212 0.644290 O\n0.429244 0.429603 0.151092 O\n0.429603 0.429244 0.651092 O\n0.489118 0.332575 0.969570 O\n0.332575 0.489118 0.469570 O\n0.907978 0.430379 0.253020 O\n0.430379 0.907978 0.753020 O\n0.089371 0.045985 0.249454 O\n0.045985 0.089371 0.749454 O\n0.890179 0.922272 0.248080 O\n0.922272 0.890179 0.748080 O\n0.682162 0.745911 0.251895 O\n0.745911 0.682162 0.751895 O\n0.590396 0.517682 0.254550 O\n0.517682 0.590396 0.754550 O\n0.212375 0.723104 0.250145 O\n0.723104 0.212375 0.750145 O\n0.005560 0.167947 0.456744 F\n0.167947 0.005560 0.956744 F\n0.186960 0.387959 0.354655 F\n0.387959 0.186960 0.854655 F\n0.670012 0.506189 0.431784 F\n0.506189 0.670012 0.931784 F\n0.556924 0.183523 0.352887 F\n0.183523 0.556924 0.852887 F\n0.642539 0.841170 0.457245 F\n0.841170 0.642539 0.957245 F\n0.002356 0.838654 0.428159 F\n0.838654 0.002356 0.928159 F\n0.349957 0.024933 0.347862 F\n0.024933 0.349957 0.847862 F\n",
"nsites": 52,
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"formula_full": "Rb6 Mn6 P6 O20 F14",
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},
{
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"id": "mp-779552",
"created_at": "2022-09-04T14:48:23.728404Z",
"structure_string": "Zn8 Te16 O40\n1.0\n8.653339 0.000000 0.000000\n0.000000 9.112506 0.000000\n0.000000 0.000000 12.359378\nZn Te O\n8 16 40\ndirect\n0.518365 0.014786 0.123010 Zn\n0.518365 0.014786 0.376990 Zn\n0.018365 0.485214 0.623010 Zn\n0.018365 0.485214 0.876990 Zn\n0.981635 0.514786 0.123010 Zn\n0.981635 0.514786 0.376990 Zn\n0.481635 0.985214 0.876990 Zn\n0.481635 0.985214 0.623010 Zn\n0.198569 0.104756 0.250000 Te\n0.838554 0.149468 0.514648 Te\n0.838554 0.149468 0.985352 Te\n0.182222 0.166684 0.750000 Te\n0.682222 0.333316 0.250000 Te\n0.338554 0.350532 0.014648 Te\n0.338554 0.350532 0.485352 Te\n0.698569 0.395244 0.750000 Te\n0.301431 0.604756 0.250000 Te\n0.661446 0.649468 0.514648 Te\n0.661446 0.649468 0.985352 Te\n0.317778 0.666684 0.750000 Te\n0.817778 0.833316 0.250000 Te\n0.161446 0.850532 0.014648 Te\n0.161446 0.850532 0.485352 Te\n0.801431 0.895244 0.750000 Te\n0.906676 0.008327 0.627733 O\n0.906676 0.008327 0.872267 O\n0.633481 0.031483 0.750000 O\n0.620407 0.118038 0.512231 O\n0.620407 0.118038 0.987769 O\n0.657984 0.123661 0.250000 O\n0.322291 0.156138 0.630548 O\n0.322291 0.156138 0.869452 O\n0.349709 0.191461 0.114182 O\n0.349709 0.191461 0.385818 O\n0.849709 0.308539 0.614182 O\n0.849709 0.308539 0.885818 O\n0.822291 0.343862 0.130548 O\n0.822291 0.343862 0.369452 O\n0.157984 0.376339 0.750000 O\n0.120407 0.381962 0.012231 O\n0.120407 0.381962 0.487769 O\n0.133481 0.468517 0.250000 O\n0.406676 0.491673 0.372267 O\n0.406676 0.491673 0.127733 O\n0.593324 0.508327 0.872267 O\n0.593324 0.508327 0.627733 O\n0.866519 0.531483 0.750000 O\n0.879593 0.618038 0.512231 O\n0.879593 0.618038 0.987769 O\n0.842016 0.623661 0.250000 O\n0.177709 0.656138 0.869452 O\n0.177709 0.656138 0.630548 O\n0.150291 0.691461 0.114182 O\n0.150291 0.691461 0.385818 O\n0.650291 0.808539 0.885818 O\n0.650291 0.808539 0.614182 O\n0.677709 0.843862 0.130548 O\n0.677709 0.843862 0.369452 O\n0.342016 0.876339 0.750000 O\n0.379593 0.881962 0.012231 O\n0.379593 0.881962 0.487769 O\n0.366519 0.968517 0.250000 O\n0.093324 0.991673 0.127733 O\n0.093324 0.991673 0.372267 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Zn",
"Te",
"O"
],
"chemical_system": "O-Te-Zn",
"density": 5.4605749694373245,
"density_atomic": 0.06566921335746023,
"volume": 974.5814930297074,
"volume_molar": 9.170417082993527,
"formula_full": "Zn8 Te16 O40",
"formula_reduced": "ZnTe2O5",
"formula_anonymous": "AB2C5",
"energy": -358.7408181,
"energy_per_atom": -5.6053252828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.2608181,
"band_gap": 2.6398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0147303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.387000Z",
"spacegroup": 62
}
]
}