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{
"id": "mp-756522",
"created_at": "2022-09-04T14:48:14.978824Z",
"structure_string": "Cu2 Te2 P4 O16\n1.0\n6.519119 0.000000 0.000000\n0.000000 4.945402 0.000000\n0.000000 1.011977 9.867542\nCu Te P O\n2 2 4 16\ndirect\n0.250000 0.914489 0.717516 Cu\n0.750000 0.085511 0.282484 Cu\n0.750000 0.455277 0.786440 Te\n0.250000 0.544723 0.213560 Te\n0.250000 0.394739 0.900777 P\n0.750000 0.920142 0.588786 P\n0.250000 0.079858 0.411214 P\n0.750000 0.605261 0.099223 P\n0.750000 0.702349 0.942681 O\n0.250000 0.707628 0.887358 O\n0.060565 0.273179 0.833863 O\n0.439435 0.273179 0.833863 O\n0.932270 0.762508 0.673559 O\n0.567730 0.762508 0.673559 O\n0.750000 0.225194 0.599194 O\n0.250000 0.150669 0.556801 O\n0.750000 0.849331 0.443199 O\n0.250000 0.774806 0.400806 O\n0.067730 0.237492 0.326441 O\n0.432270 0.237492 0.326441 O\n0.560565 0.726821 0.166137 O\n0.939435 0.726821 0.166137 O\n0.750000 0.292372 0.112642 O\n0.250000 0.297651 0.057319 O\n",
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"formula_full": "Cu2 Te2 P4 O16",
"formula_reduced": "CuTe(PO4)2",
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{
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"structure_string": "Mn3 V1 P4 O16\n1.0\n6.003011 0.000000 0.000000\n0.000000 4.914912 0.000000\n0.000000 0.099477 9.942626\nMn V P O\n3 1 4 16\ndirect\n0.500000 0.932379 0.286852 Mn\n0.500000 0.552116 0.778819 Mn\n0.000000 0.428143 0.216646 Mn\n0.000000 0.048476 0.719290 V\n0.000000 0.907331 0.401638 P\n0.000000 0.610470 0.900940 P\n0.500000 0.413844 0.103671 P\n0.500000 0.068028 0.592642 P\n0.000000 0.841664 0.555572 O\n0.201159 0.765981 0.332746 O\n0.798841 0.765981 0.332746 O\n0.500000 0.762550 0.605321 O\n0.500000 0.724818 0.125525 O\n0.194486 0.769399 0.827793 O\n0.805514 0.769399 0.827793 O\n0.000000 0.653049 0.052657 O\n0.500000 0.358832 0.954062 O\n0.700983 0.268851 0.174997 O\n0.299017 0.268851 0.174997 O\n0.000000 0.305178 0.869268 O\n0.000000 0.218485 0.383003 O\n0.706709 0.203303 0.668943 O\n0.293291 0.203303 0.668943 O\n0.500000 0.159568 0.445135 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Mn-O-P-V",
"density": 3.3716908952499796,
"density_atomic": 0.08181355285363093,
"volume": 293.349929967439,
"volume_molar": 7.360810709166916,
"formula_full": "Mn3 V1 P4 O16",
"formula_reduced": "Mn3V(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -197.24828112,
"energy_per_atom": -8.21867838,
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"updated_at": "2021-11-28T01:34:53.753000Z",
"spacegroup": 6
},
{
"id": "mp-756524",
"created_at": "2022-09-04T14:40:56.365896Z",
"structure_string": "Li8 Nb2 Cr10 O24\n1.0\n2.598286 4.513253 0.302948\n0.591584 1.027619 20.896526\n2.619747 -4.512648 -0.151479\nLi Nb Cr O\n8 2 10 24\ndirect\n0.118839 0.354365 0.661867 Li\n0.118964 0.854187 0.661971 Li\n0.543045 0.145817 0.661994 Li\n0.542965 0.645633 0.661824 Li\n0.456894 0.354289 0.337705 Li\n0.457095 0.854107 0.337737 Li\n0.880672 0.145891 0.337733 Li\n0.880747 0.645707 0.337700 Li\n0.000038 0.999990 0.000013 Nb\n0.999975 0.499993 0.000012 Nb\n0.837658 0.250102 0.675441 Cr\n0.837947 0.749897 0.675561 Cr\n0.334355 0.499993 0.668741 Cr\n0.334271 0.000002 0.668563 Cr\n0.665574 0.499996 0.331192 Cr\n0.499491 0.250077 0.999207 Cr\n0.499679 0.749932 0.999173 Cr\n0.162491 0.250066 0.325148 Cr\n0.162637 0.749948 0.325093 Cr\n0.665636 0.000007 0.331291 Cr\n0.154927 0.302783 0.000899 O\n0.154950 0.802679 0.000869 O\n0.845978 0.197331 0.000882 O\n0.845985 0.697212 0.000887 O\n0.309667 0.048397 0.999924 O\n0.310146 0.548189 0.999934 O\n0.689758 0.451800 0.999945 O\n0.690240 0.951601 0.999933 O\n0.976935 0.050692 0.333102 O\n0.976999 0.550525 0.333567 O\n0.356533 0.449461 0.333564 O\n0.356171 0.949305 0.333111 O\n0.643813 0.050689 0.666788 O\n0.643414 0.550513 0.666349 O\n0.022884 0.449477 0.666334 O\n0.022978 0.949319 0.666776 O\n0.190630 0.198205 0.655161 O\n0.190793 0.698073 0.655079 O\n0.464321 0.301938 0.655113 O\n0.464538 0.801797 0.655121 O\n0.534650 0.198298 0.344670 O\n0.534807 0.698174 0.344676 O\n0.809871 0.301841 0.344671 O\n0.810035 0.801706 0.344679 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Cr-Li-Nb-O",
"density": 3.8775543966711057,
"density_atomic": 0.08971127116365953,
"volume": 490.46234023070707,
"volume_molar": 6.712802841700746,
"formula_full": "Li8 Nb2 Cr10 O24",
"formula_reduced": "Li4NbCr5O12",
"formula_anonymous": "AB4C5D12",
"energy": -357.9398157,
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"updated_at": "2021-11-28T01:34:59.608000Z",
"spacegroup": 12
},
{
"id": "mp-756525",
"created_at": "2022-09-04T14:44:31.128280Z",
"structure_string": "Mn3 Cu1 O8\n1.0\n5.049847 -2.930482 0.000000\n5.049847 2.930482 0.000000\n3.349256 0.000000 4.782380\nMn Cu O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.265605 0.265605 0.265605 O\n0.763514 0.763514 0.270290 O\n0.270290 0.763514 0.763514 O\n0.734395 0.734395 0.734395 O\n0.763514 0.270290 0.763514 O\n0.236486 0.236486 0.729710 O\n0.729710 0.236486 0.236486 O\n0.236486 0.729710 0.236486 O\n",
"nsites": 12,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 4.180623015180401,
"density_atomic": 0.08477931254974716,
"volume": 141.5439644306928,
"volume_molar": 7.103313979417211,
"formula_full": "Mn3 Cu1 O8",
"formula_reduced": "Mn3CuO8",
"formula_anonymous": "AB3C8",
"energy": -88.7481195,
"energy_per_atom": -7.395676625,
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"spacegroup": 166
},
{
"id": "mp-756526",
"created_at": "2022-09-04T14:42:58.147205Z",
"structure_string": "Bi4 B4 O14\n1.0\n5.757897 0.000000 0.000000\n2.007480 6.164359 0.000000\n2.276676 2.036562 7.733358\nBi B O\n4 4 14\ndirect\n0.317646 0.229162 0.862001 Bi\n0.786403 0.537636 0.679744 Bi\n0.213597 0.462364 0.320256 Bi\n0.682354 0.770838 0.137999 Bi\n0.262408 0.739107 0.902941 B\n0.890027 0.986260 0.717555 B\n0.109973 0.013740 0.282445 B\n0.737592 0.260893 0.097059 B\n0.434232 0.842044 0.931482 O\n0.866210 0.404501 0.937401 O\n0.393358 0.594649 0.778443 O\n0.846676 0.861139 0.627689 O\n0.726295 0.203586 0.696224 O\n0.050605 0.922401 0.830425 O\n0.184685 0.388306 0.596479 O\n0.815315 0.611694 0.403521 O\n0.949395 0.077599 0.169575 O\n0.273705 0.796414 0.303776 O\n0.153324 0.138861 0.372311 O\n0.606642 0.405351 0.221557 O\n0.133790 0.595499 0.062599 O\n0.565768 0.157956 0.068518 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "B-Bi-O",
"density": 6.673698322288727,
"density_atomic": 0.0801498567394313,
"volume": 274.4858306050679,
"volume_molar": 7.513601402405614,
"formula_full": "Bi4 B4 O14",
"formula_reduced": "Bi2B2O7",
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"energy": -155.81122483,
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"updated_at": "2021-11-28T01:35:59.360000Z",
"spacegroup": 2
},
{
"id": "mp-756527",
"created_at": "2022-09-04T14:40:11.943380Z",
"structure_string": "Li4 Fe4 O8\n1.0\n-2.945212 2.947540 4.256548\n2.945212 -2.947540 4.256548\n2.945212 2.947540 -4.256548\nLi Fe O\n4 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.726655 0.250000 0.476655 O\n0.258840 0.258840 0.500000 O\n0.258840 0.758840 0.000000 O\n0.273345 0.750000 0.523345 O\n0.748374 0.750000 0.998374 O\n0.741160 0.741160 0.500000 O\n0.741160 0.241160 0.000000 O\n0.251626 0.250000 0.001626 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.259454579832647,
"density_atomic": 0.10824957186993403,
"volume": 147.80658919579477,
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"formula_full": "Li4 Fe4 O8",
"formula_reduced": "LiFeO2",
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"updated_at": "2021-11-28T01:34:46.618000Z",
"spacegroup": 74
},
{
"id": "mp-756528",
"created_at": "2022-09-04T14:40:21.749906Z",
"structure_string": "Li4 Fe3 W1 O8\n1.0\n5.213351 -3.091256 0.000000\n5.213351 3.091256 0.000000\n3.380391 0.000000 5.030691\nLi Fe W O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 W\n0.264088 0.264088 0.264088 O\n0.771865 0.771865 0.217472 O\n0.217472 0.771865 0.771865 O\n0.735912 0.735912 0.735912 O\n0.771865 0.217472 0.771865 O\n0.228135 0.228135 0.782528 O\n0.782528 0.228135 0.228135 O\n0.228135 0.782528 0.228135 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 162.1472457812277,
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"formula_full": "Li4 Fe3 W1 O8",
"formula_reduced": "Li4Fe3WO8",
"formula_anonymous": "AB3C4D8",
"energy": -117.4159528,
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},
{
"id": "mp-756529",
"created_at": "2022-09-04T14:40:27.710241Z",
"structure_string": "Li2 Mn2 P2 C2 O14\n1.0\n5.185178 0.000000 0.000000\n-0.100726 6.228844 0.000000\n-0.558575 -0.140895 8.586495\nLi Mn P C O\n2 2 2 2 14\ndirect\n0.772612 0.958024 0.211331 Li\n0.227388 0.041976 0.788669 Li\n0.209032 0.744648 0.337752 Mn\n0.790968 0.255352 0.662248 Mn\n0.277193 0.244669 0.431218 P\n0.722807 0.755331 0.568782 P\n0.264161 0.771263 0.062274 C\n0.735839 0.228737 0.937726 C\n0.705964 0.196057 0.074602 O\n0.038861 0.747878 0.124651 O\n0.455465 0.756433 0.172265 O\n0.193316 0.054533 0.319261 O\n0.202743 0.441321 0.334293 O\n0.572786 0.235061 0.472259 O\n0.861347 0.765862 0.413518 O\n0.138653 0.234138 0.586482 O\n0.427214 0.764939 0.527741 O\n0.797257 0.558679 0.665707 O\n0.806684 0.945467 0.680739 O\n0.544535 0.243567 0.827735 O\n0.961139 0.252122 0.875349 O\n0.294036 0.803943 0.925398 O\n",
"nsites": 22,
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"elements": [
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"P",
"C",
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"density": 2.596989020021681,
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"formula_full": "Li2 Mn2 P2 C2 O14",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -168.88683416,
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"updated_at": "2021-11-28T01:34:58.139000Z",
"spacegroup": 2
},
{
"id": "mp-756530",
"created_at": "2022-09-04T14:39:18.157140Z",
"structure_string": "Li12 Cr4 B8 O24\n1.0\n0.150579 5.812035 -0.251274\n-5.118383 1.596721 7.255959\n5.393851 1.758782 7.300663\nLi Cr B O\n12 4 8 24\ndirect\n0.838573 0.331449 0.534713 Li\n0.838490 0.831471 0.034687 Li\n0.161464 0.668540 0.465296 Li\n0.161490 0.168549 0.965277 Li\n0.016698 0.958487 0.275337 Li\n0.016603 0.458431 0.775339 Li\n0.983337 0.041561 0.724645 Li\n0.983443 0.541579 0.224644 Li\n0.758016 0.080112 0.467113 Li\n0.757999 0.580133 0.967110 Li\n0.241997 0.919915 0.532870 Li\n0.241991 0.419863 0.032888 Li\n0.536559 0.549827 0.652666 Cr\n0.463613 0.450273 0.347324 Cr\n0.536643 0.049603 0.152724 Cr\n0.463323 0.950348 0.847287 Cr\n0.189629 0.200639 0.365750 B\n0.189626 0.700671 0.865751 B\n0.810375 0.799360 0.634246 B\n0.810360 0.299325 0.134252 B\n0.367467 0.275613 0.620567 B\n0.367458 0.775566 0.120620 B\n0.632476 0.724371 0.379429 B\n0.632535 0.224427 0.879411 B\n0.775985 0.140604 0.221273 O\n0.776003 0.640657 0.721223 O\n0.224005 0.859368 0.778756 O\n0.224024 0.359358 0.278793 O\n0.538441 0.247571 0.506976 O\n0.538365 0.747580 0.006987 O\n0.461579 0.752419 0.493030 O\n0.461580 0.252385 0.993030 O\n0.281254 0.438767 0.581246 O\n0.281252 0.938752 0.081259 O\n0.718760 0.561227 0.418751 O\n0.718746 0.061227 0.918756 O\n0.288095 0.075390 0.313598 O\n0.288068 0.575421 0.813604 O\n0.711804 0.924587 0.686379 O\n0.711855 0.424582 0.186356 O\n0.045004 0.161959 0.504093 O\n0.044958 0.661999 0.004088 O\n0.955064 0.838059 0.495929 O\n0.954969 0.338010 0.995893 O\n0.708535 0.835474 0.243233 O\n0.708779 0.335634 0.743245 O\n0.291372 0.164457 0.756741 O\n0.291337 0.664396 0.256816 O\n",
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"density": 2.817746416659118,
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"volume": 448.9103868623872,
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"formula_full": "Li12 Cr4 B8 O24",
"formula_reduced": "Li3Cr(BO3)2",
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},
{
"id": "mp-756531",
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"structure_string": "Li1 Nd6 Cu2 O12\n1.0\n2.817389 8.346635 0.000000\n-2.817389 8.346635 0.000000\n0.000000 2.632639 6.228854\nLi Nd Cu O\n1 6 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.785024 0.785024 0.130765 Nd\n0.885109 0.885109 0.529054 Nd\n0.452387 0.452387 0.799202 Nd\n0.547613 0.547613 0.200798 Nd\n0.214976 0.214976 0.869235 Nd\n0.114891 0.114891 0.470946 Nd\n0.667666 0.667666 0.662979 Cu\n0.332334 0.332334 0.337021 Cu\n0.917298 0.418467 0.164710 O\n0.000000 0.500000 0.500000 O\n0.748859 0.251141 0.500000 O\n0.830795 0.347742 0.821262 O\n0.581533 0.082702 0.835290 O\n0.652258 0.169205 0.178738 O\n0.500000 0.000000 0.500000 O\n0.347742 0.830795 0.821262 O\n0.418467 0.917298 0.164710 O\n0.251141 0.748859 0.500000 O\n0.082702 0.581533 0.835290 O\n0.169205 0.652258 0.178738 O\n",
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{
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"formula_full": "Li2 Cr2 P2 O8",
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"spacegroup": 6
},
{
"id": "mp-756533",
"created_at": "2022-09-04T14:40:19.497322Z",
"structure_string": "Li4 Cu3 W1 O8\n1.0\n5.825628 0.000000 0.000000\n-0.344181 5.926105 0.000000\n-2.559942 -2.913877 4.573123\nLi Cu W O\n4 3 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 W\n0.257024 0.715795 0.443822 O\n0.762768 0.804994 0.042056 O\n0.233645 0.214054 0.439457 O\n0.742976 0.284205 0.556178 O\n0.796879 0.254784 0.042284 O\n0.237232 0.195006 0.957944 O\n0.766355 0.785946 0.560543 O\n0.203121 0.745216 0.957716 O\n",
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"formula_full": "Li4 Cu3 W1 O8",
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]
}