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{
"id": "mp-1245438",
"created_at": "2022-09-04T14:39:45.384114Z",
"structure_string": "V6 Cr2 N6\n1.0\n6.636373 0.000489 0.000000\n-3.317525 5.746274 0.000000\n0.000000 0.000000 4.015976\nV Cr N\n6 2 6\ndirect\n0.834984 0.669841 0.250000 V\n0.834825 0.165099 0.250000 V\n0.330124 0.165233 0.250000 V\n0.165016 0.330159 0.750000 V\n0.165175 0.834901 0.750000 V\n0.669876 0.834767 0.750000 V\n0.666703 0.333335 0.750000 Cr\n0.333297 0.666665 0.250000 Cr\n0.825655 0.651310 0.750000 N\n0.825430 0.174070 0.750000 N\n0.348184 0.174165 0.750000 N\n0.174345 0.348690 0.250000 N\n0.174570 0.825930 0.250000 N\n0.651816 0.825835 0.250000 N\n",
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{
"id": "mp-728623",
"created_at": "2022-09-04T14:39:15.933930Z",
"structure_string": "Gd4 Te8 O22\n1.0\n2.612344 6.304854 0.000000\n-2.612344 6.304854 0.000000\n0.000000 8.322666 15.862226\nGd Te O\n4 8 22\ndirect\n0.333744 0.337819 0.035430 Gd\n0.665067 0.663111 0.463704 Gd\n0.665376 0.677291 0.962381 Gd\n0.327311 0.327346 0.539919 Gd\n0.981821 0.036151 0.372596 Te\n0.970445 0.026609 0.125660 Te\n0.021390 0.959472 0.626800 Te\n0.042167 0.970933 0.871426 Te\n0.706720 0.634412 0.199614 Te\n0.364053 0.300182 0.299006 Te\n0.295850 0.354003 0.803557 Te\n0.641549 0.703718 0.696415 Te\n0.314882 0.937687 0.374210 O\n0.060049 0.677378 0.126407 O\n0.689352 0.059259 0.626544 O\n0.949338 0.308277 0.874235 O\n0.727704 0.293687 0.446936 O\n0.694016 0.286134 0.055444 O\n0.280010 0.703213 0.550572 O\n0.305429 0.716250 0.944027 O\n0.012755 0.727341 0.453319 O\n0.268908 0.997521 0.048427 O\n0.994643 0.265670 0.546221 O\n0.726518 0.010602 0.955608 O\n0.491526 0.151626 0.404972 O\n0.844000 0.515998 0.098468 O\n0.501917 0.843386 0.598496 O\n0.151168 0.486513 0.903501 O\n0.955838 0.585877 0.331077 O\n0.425356 0.026850 0.169492 O\n0.040007 0.415421 0.667720 O\n0.567090 0.974648 0.831281 O\n0.392068 0.601796 0.253025 O\n0.600197 0.397720 0.752922 O\n",
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"elements": [
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"Te",
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],
"chemical_system": "Gd-O-Te",
"density": 6.361615113303349,
"density_atomic": 0.06506978751887287,
"volume": 522.5159216962039,
"volume_molar": 9.254895381751993,
"formula_full": "Gd4 Te8 O22",
"formula_reduced": "Gd2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -267.05874605,
"energy_per_atom": -7.854669001470589,
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"spacegroup": 1
},
{
"id": "mp-569103",
"created_at": "2022-09-04T14:39:40.019169Z",
"structure_string": "Mg18 Hg6\n1.0\n9.270087 -4.161962 0.000000\n9.270087 4.161962 0.000000\n7.401503 0.000000 6.962341\nMg Hg\n18 6\ndirect\n0.327211 0.081898 0.759616 Mg\n0.862940 0.862940 0.862940 Mg\n0.770682 0.037690 0.519458 Mg\n0.442881 0.442881 0.442881 Mg\n0.759616 0.327211 0.081898 Mg\n0.672789 0.240384 0.918102 Mg\n0.962310 0.229318 0.480542 Mg\n0.037690 0.519458 0.770682 Mg\n0.519458 0.770682 0.037690 Mg\n0.681165 0.681165 0.681165 Mg\n0.081898 0.759616 0.327211 Mg\n0.918102 0.672789 0.240384 Mg\n0.137060 0.137060 0.137060 Mg\n0.480542 0.962310 0.229318 Mg\n0.557119 0.557119 0.557119 Mg\n0.229318 0.480542 0.962310 Mg\n0.240384 0.918102 0.672789 Mg\n0.318835 0.318835 0.318835 Mg\n0.181664 0.818336 0.500000 Hg\n0.000000 0.326180 0.673820 Hg\n0.326180 0.673820 0.000000 Hg\n0.673820 0.000000 0.326180 Hg\n0.500000 0.181664 0.818336 Hg\n0.818336 0.500000 0.181664 Hg\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Hg-Mg",
"density": 5.072223845551737,
"density_atomic": 0.04467288857563406,
"volume": 537.2385973959679,
"volume_molar": 13.480526896764534,
"formula_full": "Mg18 Hg6",
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"formula_anonymous": "AB3",
"energy": -33.5415964,
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"updated_at": "2021-11-28T01:34:34.743000Z",
"spacegroup": 155
},
{
"id": "mp-28728",
"created_at": "2022-09-04T14:39:21.428530Z",
"structure_string": "K24 Sn12 As20\n1.0\n10.881378 0.000000 0.000000\n0.000000 11.138575 0.000000\n0.000000 0.000000 15.038225\nK Sn As\n24 12 20\ndirect\n0.792080 0.895115 0.852696 K\n0.292080 0.104885 0.647304 K\n0.207920 0.895115 0.147304 K\n0.707920 0.104885 0.352696 K\n0.707920 0.104885 0.647304 K\n0.207920 0.895115 0.852696 K\n0.292080 0.104885 0.352696 K\n0.792080 0.895115 0.147304 K\n0.000000 0.588668 0.780395 K\n0.500000 0.411332 0.719605 K\n0.000000 0.588668 0.219605 K\n0.500000 0.411332 0.280395 K\n0.797996 0.300018 0.148517 K\n0.297996 0.699982 0.351483 K\n0.202004 0.300018 0.851483 K\n0.702004 0.699982 0.648517 K\n0.702004 0.699982 0.351483 K\n0.202004 0.300018 0.148517 K\n0.297996 0.699982 0.648517 K\n0.797996 0.300018 0.851483 K\n0.000000 0.099380 0.000000 K\n0.500000 0.900620 0.500000 K\n0.500000 0.417717 0.000000 K\n0.000000 0.582283 0.500000 K\n0.500000 0.732631 0.897690 Sn\n0.000000 0.267369 0.602310 Sn\n0.500000 0.732631 0.102310 Sn\n0.000000 0.267369 0.397690 Sn\n0.500000 0.119299 0.874415 Sn\n0.000000 0.880701 0.625585 Sn\n0.500000 0.119299 0.125585 Sn\n0.669049 0.395768 0.500000 Sn\n0.169049 0.604232 0.000000 Sn\n0.330951 0.395768 0.500000 Sn\n0.830951 0.604232 0.000000 Sn\n0.000000 0.880701 0.374415 Sn\n0.000000 0.089382 0.725591 As\n0.500000 0.910618 0.225591 As\n0.000000 0.089382 0.274409 As\n0.692534 0.592013 0.855783 As\n0.500000 0.910618 0.774409 As\n0.192534 0.407987 0.644217 As\n0.307466 0.592013 0.144217 As\n0.807466 0.407987 0.355783 As\n0.807466 0.407987 0.644217 As\n0.307466 0.592013 0.855783 As\n0.192534 0.407987 0.355783 As\n0.692534 0.592013 0.144217 As\n0.682082 0.101129 0.000000 As\n0.182082 0.898871 0.500000 As\n0.317918 0.101129 0.000000 As\n0.817918 0.898871 0.500000 As\n0.000000 0.782489 0.000000 As\n0.500000 0.217511 0.500000 As\n0.000000 0.425851 0.000000 As\n0.500000 0.574149 0.500000 As\n",
"nsites": 56,
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"elements": [
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"Sn",
"As"
],
"chemical_system": "As-K-Sn",
"density": 3.5178214536738404,
"density_atomic": 0.030724011426843594,
"volume": 1822.6786607387066,
"volume_molar": 19.600763312887103,
"formula_full": "K24 Sn12 As20",
"formula_reduced": "K6Sn3As5",
"formula_anonymous": "A3B5C6",
"energy": -192.23471515,
"energy_per_atom": -3.432762770535714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:34.742000Z",
"spacegroup": 59
},
{
"id": "mp-1236728",
"created_at": "2022-09-04T14:39:29.608613Z",
"structure_string": "Li1 Sc2 Ag2 O4\n1.0\n3.161431 0.000000 0.000000\n-1.580716 2.737880 0.000000\n0.000000 0.000000 14.474829\nLi Sc Ag O\n1 2 2 4\ndirect\n0.000000 0.000000 0.361875 Li\n0.000000 0.000000 0.977736 Sc\n0.000000 0.000000 0.539886 Sc\n0.666667 0.333333 0.757484 Ag\n0.333333 0.666667 0.204356 Ag\n0.333333 0.666667 0.455151 O\n0.666667 0.333333 0.901031 O\n0.333333 0.666667 0.047923 O\n0.666667 0.333333 0.608724 O\n",
"nsites": 9,
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"elements": [
"Li",
"Sc",
"Ag",
"O"
],
"chemical_system": "Ag-Li-O-Sc",
"density": 4.991173418105444,
"density_atomic": 0.07183414893615532,
"volume": 125.28860066260422,
"volume_molar": 8.383395431262576,
"formula_full": "Li1 Sc2 Ag2 O4",
"formula_reduced": "LiSc2(AgO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -62.04524764,
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"updated_at": "2021-11-28T01:34:34.742000Z",
"spacegroup": 156
},
{
"id": "mp-726822",
"created_at": "2022-09-04T14:39:42.319360Z",
"structure_string": "Pb2 Cl4 O14\n1.0\n3.960207 6.061079 0.000000\n-3.960207 6.061079 0.000000\n0.000000 5.443028 6.628612\nPb Cl O\n2 4 14\ndirect\n0.375398 0.624602 0.250000 Pb\n0.624602 0.375398 0.750000 Pb\n0.805743 0.795347 0.190357 Cl\n0.795347 0.805743 0.690357 Cl\n0.194257 0.204653 0.809643 Cl\n0.204653 0.194257 0.309643 Cl\n0.728228 0.879454 0.029038 O\n0.879454 0.728228 0.529038 O\n0.271772 0.120546 0.970962 O\n0.120546 0.271772 0.470962 O\n0.049183 0.718424 0.109301 O\n0.718424 0.049183 0.609301 O\n0.950817 0.281576 0.890699 O\n0.281576 0.950817 0.390699 O\n0.694167 0.589656 0.356012 O\n0.589656 0.694167 0.856012 O\n0.305833 0.410344 0.643988 O\n0.410344 0.305833 0.143988 O\n0.687580 0.312420 0.250000 O\n0.312420 0.687580 0.750000 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Pb2 Cl4 O14",
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"spacegroup": 15
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{
"id": "mp-26040",
"created_at": "2022-09-04T14:39:22.716110Z",
"structure_string": "Li4 Mn8 P12 O48\n1.0\n8.473785 0.000000 0.000000\n0.000000 8.250027 0.000000\n0.000000 0.058659 11.752507\nLi Mn P O\n4 8 12 48\ndirect\n0.099403 0.928736 0.301779 Li\n0.599403 0.571264 0.198221 Li\n0.400597 0.428736 0.801779 Li\n0.900597 0.071264 0.698221 Li\n0.529730 0.755570 0.392224 Mn\n0.029730 0.744430 0.107776 Mn\n0.470713 0.756031 0.883297 Mn\n0.970713 0.743969 0.616703 Mn\n0.029287 0.256031 0.383297 Mn\n0.529287 0.243969 0.116703 Mn\n0.970270 0.255570 0.892224 Mn\n0.470270 0.244430 0.607776 Mn\n0.749494 0.035932 0.490368 P\n0.612546 0.110042 0.854214 P\n0.885210 0.111470 0.143370 P\n0.112546 0.389958 0.645786 P\n0.385210 0.388530 0.356630 P\n0.249494 0.464068 0.009632 P\n0.750506 0.535932 0.990368 P\n0.614790 0.611470 0.643370 P\n0.250506 0.964068 0.509632 P\n0.387454 0.889958 0.145786 P\n0.887454 0.610042 0.354214 P\n0.114790 0.888530 0.856630 P\n0.559365 0.728628 0.547523 O\n0.326786 0.064564 0.605190 O\n0.108938 0.068431 0.892403 O\n0.423900 0.066382 0.179929 O\n0.636424 0.098632 0.584692 O\n0.718083 0.161066 0.180840 O\n0.570881 0.142761 0.978294 O\n0.998381 0.130386 0.246846 O\n0.873048 0.940517 0.562263 O\n0.673214 0.935436 0.394810 O\n0.891062 0.931569 0.107597 O\n0.576100 0.933618 0.820071 O\n0.363576 0.901368 0.415308 O\n0.205252 0.873495 0.162400 O\n0.429119 0.857239 0.021706 O\n0.001619 0.869614 0.753154 O\n0.281917 0.838934 0.819160 O\n0.170384 0.815273 0.563282 O\n0.482890 0.773198 0.224285 O\n0.059365 0.771372 0.952477 O\n0.982890 0.726802 0.275715 O\n0.126952 0.059483 0.437737 O\n0.670384 0.684727 0.936718 O\n0.781917 0.661066 0.680840 O\n0.929119 0.642761 0.478294 O\n0.705252 0.626505 0.337600 O\n0.501619 0.630386 0.746846 O\n0.863576 0.598632 0.084692 O\n0.391062 0.568431 0.392403 O\n0.173214 0.564564 0.105190 O\n0.076100 0.566382 0.679929 O\n0.373048 0.559483 0.937737 O\n0.626952 0.440517 0.062263 O\n0.923900 0.433618 0.320071 O\n0.826786 0.435436 0.894810 O\n0.608938 0.431569 0.607597 O\n0.136424 0.401368 0.915308 O\n0.498381 0.369614 0.253154 O\n0.294748 0.373495 0.662400 O\n0.070881 0.357239 0.521706 O\n0.218083 0.338934 0.319160 O\n0.329616 0.315273 0.063282 O\n0.440635 0.271372 0.452477 O\n0.017110 0.273198 0.724285 O\n0.940635 0.228628 0.047523 O\n0.517110 0.226802 0.775715 O\n0.829616 0.184727 0.436718 O\n0.794748 0.126505 0.837600 O\n",
"nsites": 72,
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"P",
"O"
],
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"volume": 821.6054834960819,
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"formula_full": "Li4 Mn8 P12 O48",
"formula_reduced": "LiMn2(PO4)3",
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"energy": -553.67426428,
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},
{
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