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{
"id": "mp-1364201",
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"structure_string": "Li8 V16 O24 F24\n1.0\n10.175003 0.000000 0.000000\n-4.806701 9.086558 0.000000\n-0.598131 -5.751954 9.055992\nLi V O F\n8 16 24 24\ndirect\n0.267752 0.872313 0.325766 Li\n0.773442 0.875654 0.319189 Li\n0.803651 0.657122 0.560700 Li\n0.228333 0.356799 0.900580 Li\n0.270613 0.375478 0.322340 Li\n0.306143 0.158626 0.564146 Li\n0.761029 0.372013 0.331304 Li\n0.798097 0.156058 0.565414 Li\n0.472396 0.982288 0.514064 V\n0.021861 0.765609 0.747217 V\n0.515659 0.005804 0.990355 V\n0.012755 0.729536 0.226649 V\n0.970453 0.988199 0.517263 V\n0.521472 0.763700 0.749832 V\n0.016433 0.013624 0.998604 V\n0.498059 0.739320 0.243083 V\n0.476804 0.495974 0.511009 V\n0.021744 0.266407 0.743662 V\n0.520167 0.515625 0.006527 V\n0.001773 0.233923 0.239766 V\n0.976384 0.491628 0.516280 V\n0.521317 0.266336 0.745125 V\n0.008809 0.502850 0.992401 V\n0.508764 0.228390 0.230841 V\n0.246713 0.943542 0.623373 O\n0.042678 0.669146 0.870245 O\n0.040276 0.677687 0.379537 O\n0.454338 0.838032 0.625367 O\n0.457384 0.833121 0.137515 O\n0.747212 0.948508 0.631784 O\n0.054018 0.621296 0.125638 O\n0.546430 0.668608 0.868289 O\n0.548605 0.672505 0.375704 O\n0.948302 0.831690 0.621866 O\n0.964528 0.831023 0.139155 O\n0.549133 0.620918 0.119284 O\n0.237795 0.428771 0.630245 O\n0.055823 0.177538 0.872684 O\n0.041895 0.176554 0.381520 O\n0.450962 0.337224 0.622284 O\n0.463729 0.332122 0.138735 O\n0.746589 0.445920 0.628198 O\n0.049956 0.117671 0.119223 O\n0.535802 0.164413 0.870854 O\n0.537516 0.178041 0.381207 O\n0.945270 0.329598 0.620000 O\n0.969909 0.334779 0.128513 O\n0.556701 0.125549 0.125063 O\n0.252317 0.918920 0.138540 F\n0.438348 0.863818 0.883382 F\n0.423910 0.866428 0.382702 F\n0.059650 0.633710 0.618397 F\n0.753539 0.917598 0.134359 F\n0.257624 0.560973 0.861645 F\n0.950316 0.874257 0.886418 F\n0.248140 0.555324 0.365903 F\n0.909284 0.864028 0.396515 F\n0.573109 0.635907 0.615329 F\n0.256668 0.416259 0.131132 F\n0.753406 0.574506 0.866003 F\n0.755261 0.562694 0.370237 F\n0.435617 0.372406 0.884998 F\n0.409120 0.363405 0.397655 F\n0.067952 0.130596 0.622380 F\n0.747966 0.419191 0.143247 F\n0.254336 0.075129 0.862192 F\n0.936549 0.362867 0.882743 F\n0.253680 0.062528 0.367214 F\n0.916132 0.361328 0.388481 F\n0.575979 0.141615 0.609720 F\n0.762023 0.079451 0.862847 F\n0.747284 0.055393 0.368571 F\n",
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{
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{
"id": "mp-984519",
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"structure_string": "Na8 As8 Se16\n1.0\n6.067504 0.000000 0.000000\n0.000000 11.807558 0.000000\n0.000000 0.175829 12.133004\nNa As Se\n8 8 16\ndirect\n0.008099 0.763231 0.248216 Na\n0.991901 0.763231 0.748216 Na\n0.498813 0.522591 0.738803 Na\n0.501187 0.522591 0.238803 Na\n0.523771 0.022923 0.763631 Na\n0.476229 0.022923 0.263631 Na\n0.478055 0.261552 0.500051 Na\n0.521945 0.261552 0.000051 Na\n0.457381 0.754987 0.964346 As\n0.542619 0.754987 0.464346 As\n0.083255 0.996380 0.990736 As\n0.916745 0.996380 0.490736 As\n0.072466 0.256283 0.774771 As\n0.927534 0.256283 0.274771 As\n0.027922 0.498002 0.954505 As\n0.972078 0.498002 0.454505 As\n0.001032 0.505513 0.259397 Se\n0.998968 0.505513 0.759397 Se\n0.422582 0.535422 0.989783 Se\n0.577418 0.535422 0.489783 Se\n0.488392 0.772809 0.770123 Se\n0.511608 0.772809 0.270123 Se\n0.024409 0.036081 0.792499 Se\n0.975591 0.036081 0.292499 Se\n0.026243 0.283980 0.977716 Se\n0.973757 0.283980 0.477716 Se\n0.459378 0.270821 0.750532 Se\n0.540622 0.270821 0.250532 Se\n0.052641 0.781913 0.995921 Se\n0.947359 0.781913 0.495921 Se\n0.528604 0.005023 0.512601 Se\n0.471396 0.005023 0.012601 Se\n",
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{
"id": "mp-1215889",
"created_at": "2022-09-04T14:48:05.745575Z",
"structure_string": "Zr3 Ti2 Pb5 O15\n1.0\n2.920938 8.726242 0.000000\n-2.920938 8.726242 0.000000\n0.000000 1.960681 7.032755\nZr Ti Pb O\n3 2 5 15\ndirect\n0.998635 0.998635 0.972163 Zr\n0.598677 0.598677 0.571612 Zr\n0.201257 0.201257 0.169731 Zr\n0.801897 0.801897 0.761329 Ti\n0.402614 0.402614 0.362165 Ti\n0.799417 0.799417 0.220272 Pb\n0.393714 0.393714 0.822795 Pb\n0.993485 0.993485 0.437110 Pb\n0.607473 0.607473 0.021799 Pb\n0.208379 0.208379 0.625240 Pb\n0.697937 0.195314 0.214487 O\n0.314985 0.790590 0.805234 O\n0.914976 0.396794 0.401443 O\n0.516156 0.990111 0.992564 O\n0.098850 0.598661 0.606133 O\n0.195314 0.697937 0.214487 O\n0.790590 0.314985 0.805234 O\n0.396794 0.914976 0.401443 O\n0.990111 0.516156 0.992564 O\n0.598661 0.098850 0.606133 O\n0.092317 0.092317 0.115844 O\n0.700825 0.700825 0.710316 O\n0.302037 0.302037 0.311591 O\n0.893696 0.893696 0.898083 O\n0.491205 0.491205 0.503229 O\n",
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{
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"structure_string": "Li2 B2 H8\n1.0\n4.072911 0.000000 0.000000\n-0.000264 4.080363 0.000000\n-0.010607 -0.019123 5.066643\nLi B H\n2 2 8\ndirect\n0.748214 0.759068 0.749589 Li\n0.251786 0.240932 0.250411 Li\n0.257685 0.244246 0.751489 B\n0.742315 0.755754 0.248511 B\n0.757361 0.507400 0.388262 H\n0.995557 0.748982 0.109633 H\n0.756012 0.001259 0.381695 H\n0.243988 0.998741 0.618305 H\n0.004443 0.251018 0.890367 H\n0.505484 0.249968 0.887766 H\n0.242639 0.492600 0.611738 H\n0.494516 0.750032 0.112234 H\n",
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{
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"structure_string": "Tc1 Ag3\n1.0\n-2.128696 2.128696 3.879988\n2.128696 -2.128696 3.879988\n2.128696 2.128696 -3.879988\nTc Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Tc\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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{
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{
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{
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{
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"structure_string": "Pr2 Zr12 P18 O72\n1.0\n4.458963 -7.723150 0.000000\n4.458963 7.723150 0.000000\n0.000000 0.000000 23.388252\nPr Zr P O\n2 12 18 72\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.524880 Zr\n0.666667 0.333333 0.475120 Zr\n0.666667 0.333333 0.975120 Zr\n0.333333 0.666667 0.024880 Zr\n0.000000 0.000000 0.650693 Zr\n0.000000 0.000000 0.349307 Zr\n0.000000 0.000000 0.849307 Zr\n0.000000 0.000000 0.150693 Zr\n0.333333 0.666667 0.813054 Zr\n0.666667 0.333333 0.186946 Zr\n0.666667 0.333333 0.686946 Zr\n0.333333 0.666667 0.313054 Zr\n0.374822 0.322887 0.579771 P\n0.625178 0.677113 0.420229 P\n0.677113 0.051935 0.579771 P\n0.322887 0.374822 0.920229 P\n0.322887 0.948066 0.420229 P\n0.677113 0.625178 0.079771 P\n0.948066 0.625178 0.579771 P\n0.051935 0.677113 0.920229 P\n0.051935 0.374822 0.420229 P\n0.948066 0.322887 0.079771 P\n0.625178 0.948066 0.920229 P\n0.374822 0.051935 0.079771 P\n0.292349 0.000000 0.750000 P\n0.707651 0.000000 0.250000 P\n0.000000 0.292349 0.750000 P\n0.000000 0.707651 0.250000 P\n0.707651 0.707651 0.750000 P\n0.292349 0.292349 0.250000 P\n0.449996 0.278191 0.527395 O\n0.550004 0.721809 0.472605 O\n0.721809 0.171805 0.527395 O\n0.278191 0.449996 0.972605 O\n0.278191 0.828195 0.472605 O\n0.721809 0.550004 0.027395 O\n0.828195 0.550004 0.527395 O\n0.171805 0.721809 0.972605 O\n0.171805 0.449996 0.472605 O\n0.828195 0.278191 0.027395 O\n0.550004 0.828195 0.972605 O\n0.449996 0.171805 0.027395 O\n0.378321 0.495698 0.571388 O\n0.621679 0.504302 0.428612 O\n0.504302 0.882623 0.571388 O\n0.495698 0.378321 0.928612 O\n0.495698 0.117377 0.428612 O\n0.504302 0.621679 0.071388 O\n0.117377 0.621679 0.571388 O\n0.882623 0.504302 0.928612 O\n0.882623 0.378321 0.428612 O\n0.117377 0.495698 0.071388 O\n0.621679 0.117377 0.928612 O\n0.378321 0.882623 0.071388 O\n0.178306 0.173709 0.582454 O\n0.821694 0.826291 0.417546 O\n0.826291 0.004596 0.582454 O\n0.173709 0.178306 0.917546 O\n0.173709 0.995404 0.417546 O\n0.826291 0.821694 0.082454 O\n0.995404 0.821694 0.582454 O\n0.004596 0.826291 0.917546 O\n0.004596 0.178306 0.417546 O\n0.995404 0.173709 0.082454 O\n0.821694 0.995404 0.917546 O\n0.178306 0.004596 0.082454 O\n0.030305 0.205153 0.696928 O\n0.969695 0.794847 0.303072 O\n0.794847 0.825152 0.696928 O\n0.205153 0.030305 0.803072 O\n0.205153 0.174848 0.303072 O\n0.794847 0.969695 0.196928 O\n0.174848 0.969695 0.696928 O\n0.825152 0.794847 0.803072 O\n0.825152 0.030305 0.303072 O\n0.174848 0.205153 0.196928 O\n0.969695 0.174848 0.803072 O\n0.030305 0.825152 0.196928 O\n0.469318 0.327846 0.634786 O\n0.530682 0.672154 0.365214 O\n0.672154 0.141473 0.634786 O\n0.327846 0.469318 0.865214 O\n0.327846 0.858527 0.365214 O\n0.672154 0.530682 0.134786 O\n0.858527 0.530682 0.634786 O\n0.141473 0.672154 0.865214 O\n0.141473 0.469318 0.365214 O\n0.858527 0.327846 0.134786 O\n0.530682 0.858527 0.865214 O\n0.469318 0.141473 0.134786 O\n0.469193 0.159466 0.739582 O\n0.530807 0.840534 0.260418 O\n0.840534 0.309727 0.739582 O\n0.159466 0.469193 0.760418 O\n0.159466 0.690273 0.260418 O\n0.840534 0.530807 0.239582 O\n0.690273 0.530807 0.739582 O\n0.309727 0.840534 0.760418 O\n0.309727 0.469193 0.260418 O\n0.690273 0.159466 0.239582 O\n0.530807 0.690273 0.760418 O\n0.469193 0.309727 0.239582 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
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"Zr",
"P",
"O"
],
"chemical_system": "O-P-Pr-Zr",
"density": 3.1811723999291144,
"density_atomic": 0.0645620394116727,
"volume": 1610.8536989802244,
"volume_molar": 9.327680499063058,
"formula_full": "Pr2 Zr12 P18 O72",
"formula_reduced": "PrZr6(PO4)9",
"formula_anonymous": "AB6C9D36",
"energy": -902.76833591,
"energy_per_atom": -8.680464768365384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -853.30433591,
"band_gap": 3.7127,
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"is_magnetic": false,
"total_magnetization": 0.1301256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.988000Z",
"spacegroup": 165
},
{
"id": "mp-774323",
"created_at": "2022-09-04T14:48:05.817628Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n4.849739 -8.276968 0.031631\n4.894133 8.303468 -0.037805\n2.594282 -0.021030 6.674929\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.069336 0.430125 0.324671 Li\n0.318292 0.180759 0.674514 Li\n0.567611 0.928866 0.324861 Li\n0.820420 0.682219 0.674753 Li\n0.258880 0.257740 0.267961 Mn\n0.756653 0.756480 0.271585 V\n0.494238 0.994325 0.727575 V\n0.993458 0.492377 0.727974 V\n0.349259 0.528283 0.522851 P\n0.850430 0.029390 0.521488 P\n0.670523 0.455127 0.086840 P\n0.172287 0.955326 0.087731 P\n0.294302 0.581460 0.913674 P\n0.794837 0.078669 0.913920 P\n0.219611 0.899971 0.481842 P\n0.720477 0.401350 0.477984 P\n0.190138 0.123917 0.084333 O\n0.016924 0.193364 0.391882 O\n0.203127 0.045251 0.505053 O\n0.277972 0.482180 0.114686 O\n0.486694 0.310901 0.144891 O\n0.335540 0.371621 0.481316 O\n0.199393 0.541599 0.506454 O\n0.700228 0.042749 0.505940 O\n0.556973 0.235056 0.605044 O\n0.056322 0.731143 0.604619 O\n0.625611 0.059348 0.916534 O\n0.125020 0.561287 0.913608 O\n0.345255 0.498989 0.753304 O\n0.751748 0.405447 0.246695 O\n0.251989 0.906495 0.248845 O\n0.688434 0.622307 0.085281 O\n0.515795 0.692534 0.395407 O\n0.707375 0.551103 0.494032 O\n0.878456 0.416829 0.517277 O\n0.379164 0.915696 0.517555 O\n0.937041 0.261227 0.851073 O\n0.438142 0.764418 0.846706 O\n0.275433 0.970181 0.887132 O\n0.775131 0.471988 0.885879 O\n0.778256 0.974861 0.113742 O\n0.988569 0.813121 0.148587 O\n0.833494 0.871524 0.481673 O\n0.845586 0.997973 0.752225 O\n",
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"elements": [
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],
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"density_atomic": 0.08158538662039315,
"volume": 539.3122693004647,
"volume_molar": 7.381396362096421,
"formula_full": "Li4 Mn1 V3 P8 O28",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
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"updated_at": "2021-11-28T01:38:22.897000Z",
"spacegroup": 1
},
{
"id": "mp-972569",
"created_at": "2022-09-04T14:48:05.830457Z",
"structure_string": "Sm1 Mn4 Al8\n1.0\n-4.416484 4.416484 2.476049\n4.416484 -4.416484 2.476049\n4.416484 4.416484 -2.476049\nSm Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.279825 0.500000 0.779825 Al\n0.720175 0.500000 0.220175 Al\n0.500000 0.720175 0.220175 Al\n0.500000 0.279825 0.779825 Al\n0.657231 0.000000 0.657231 Al\n0.342769 0.000000 0.342769 Al\n0.000000 0.342769 0.342769 Al\n0.000000 0.657231 0.657231 Al\n",
"nsites": 13,
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"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Mn-Sm",
"density": 5.036720432402735,
"density_atomic": 0.0672931414852203,
"volume": 193.18462049888416,
"volume_molar": 8.949115210088168,
"formula_full": "Sm1 Mn4 Al8",
"formula_reduced": "Sm(MnAl2)4",
"formula_anonymous": "AB4C8",
"energy": -75.34119198,
"energy_per_atom": -5.795476306153846,
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"updated_at": "2021-11-28T01:38:30.265000Z",
"spacegroup": 139
}
]
}