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{
"count": 146323,
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"results": [
{
"id": "mp-726258",
"created_at": "2022-09-04T14:46:34.997638Z",
"structure_string": "P16 Pt4 Br4 O40\n1.0\n17.484314 0.000000 0.000000\n0.000000 15.293535 0.000000\n0.000000 1.246744 17.284669\nP Pt Br O\n16 4 4 40\ndirect\n0.493540 0.877761 0.309798 P\n0.006460 0.377761 0.809798 P\n0.506460 0.122239 0.690202 P\n0.993540 0.622239 0.190202 P\n0.692710 0.057987 0.418683 P\n0.807290 0.557987 0.918683 P\n0.307290 0.942013 0.581317 P\n0.192710 0.442013 0.081317 P\n0.612095 0.974694 0.654095 P\n0.887905 0.474694 0.154095 P\n0.387905 0.025306 0.345905 P\n0.112095 0.525306 0.845905 P\n0.438619 0.824217 0.558235 P\n0.061381 0.324217 0.058235 P\n0.561381 0.175783 0.441765 P\n0.938619 0.675783 0.941765 P\n0.533349 0.934471 0.536505 Pt\n0.966651 0.434471 0.036505 Pt\n0.466651 0.065529 0.463495 Pt\n0.033349 0.565529 0.963495 Pt\n0.626479 0.864535 0.465569 Br\n0.873521 0.364535 0.965569 Br\n0.373521 0.135465 0.534431 Br\n0.126479 0.635465 0.034431 Br\n0.569837 0.876982 0.275406 O\n0.930163 0.376982 0.775406 O\n0.430163 0.123018 0.724594 O\n0.069837 0.623018 0.224594 O\n0.439870 0.811099 0.341674 O\n0.060130 0.311099 0.841674 O\n0.560130 0.188901 0.658326 O\n0.939870 0.688901 0.158326 O\n0.760840 0.032192 0.463363 O\n0.739160 0.532192 0.963363 O\n0.239160 0.967808 0.536637 O\n0.260840 0.467808 0.036637 O\n0.661543 0.039605 0.342877 O\n0.838457 0.539605 0.842877 O\n0.338457 0.960395 0.657123 O\n0.161543 0.460395 0.157123 O\n0.641159 0.125083 0.465787 O\n0.858841 0.625083 0.965787 O\n0.358841 0.874917 0.534213 O\n0.141159 0.374917 0.034213 O\n0.669624 0.034810 0.618375 O\n0.830376 0.534810 0.118375 O\n0.330376 0.965190 0.381625 O\n0.169624 0.465190 0.881625 O\n0.616965 0.884001 0.688823 O\n0.883035 0.384001 0.188823 O\n0.383035 0.115999 0.311177 O\n0.116965 0.615999 0.811177 O\n0.535505 0.021985 0.687394 O\n0.964495 0.521985 0.187394 O\n0.464495 0.978015 0.312606 O\n0.035505 0.478015 0.812606 O\n0.451614 0.750949 0.509360 O\n0.048386 0.250949 0.009360 O\n0.548386 0.249051 0.490640 O\n0.951614 0.749051 0.990640 O\n0.463706 0.838950 0.639592 O\n0.036294 0.338950 0.139592 O\n0.536294 0.161050 0.360408 O\n0.963706 0.661050 0.860408 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"P",
"Pt",
"Br",
"O"
],
"chemical_system": "Br-O-P-Pt",
"density": 0.8031706266690922,
"density_atomic": 0.01384721476633674,
"volume": 4621.868085384734,
"volume_molar": 43.489906538029004,
"formula_full": "P16 Pt4 Br4 O40",
"formula_reduced": "P4PtBrO10",
"formula_anonymous": "ABC4D10",
"energy": -422.89336096,
"energy_per_atom": -6.607708765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.27736096,
"band_gap": 3.032,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.4792573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.314000Z",
"spacegroup": 14
},
{
"id": "mp-686087",
"created_at": "2022-09-04T14:40:57.941809Z",
"structure_string": "Li9 Nb48 Cl120\n1.0\n17.156129 0.015961 -6.075478\n-8.554104 14.813155 -6.046733\n-0.009026 0.019514 18.200851\nLi Nb Cl\n9 48 120\ndirect\n0.249699 0.414127 0.163926 Li\n0.585625 0.249848 0.835515 Li\n0.413360 0.163574 0.249497 Li\n0.807664 0.750895 0.558117 Li\n0.943565 0.750624 0.693841 Li\n0.750296 0.192725 0.443061 Li\n0.807323 0.556913 0.249509 Li\n0.943343 0.693085 0.249843 Li\n0.749948 0.056911 0.306789 Li\n0.025515 0.482813 0.891999 Nb\n0.109880 0.976882 0.518942 Nb\n0.020184 0.475543 0.609831 Nb\n0.109859 0.633122 0.590924 Nb\n0.091503 0.457225 0.483943 Nb\n0.392033 0.908948 0.866255 Nb\n0.091521 0.134472 0.607739 Nb\n0.020444 0.044640 0.410350 Nb\n0.390998 0.980651 0.523812 Nb\n0.132298 0.608730 0.089501 Nb\n0.041907 0.411701 0.016306 Nb\n0.366510 0.410218 0.890887 Nb\n0.589454 0.980671 0.956422 Nb\n0.024088 0.042377 0.132901 Nb\n0.041214 0.130321 0.025548 Nb\n0.408878 0.890960 0.367100 Nb\n0.516132 0.908678 0.542087 Nb\n0.366797 0.457684 0.476408 Nb\n0.522142 0.393526 0.981217 Nb\n0.540937 0.517821 0.908562 Nb\n0.129533 0.023890 0.042279 Nb\n0.522606 0.632639 0.542815 Nb\n0.542067 0.525644 0.633606 Nb\n0.516574 0.104441 0.974068 Nb\n0.481002 0.890044 0.022170 Nb\n0.458445 0.476725 0.371087 Nb\n0.474403 0.369923 0.459151 Nb\n0.866924 0.974887 0.958457 Nb\n0.457258 0.482880 0.087346 Nb\n0.473995 0.607617 0.016428 Nb\n0.628543 0.542007 0.525824 Nb\n0.480849 0.087526 0.458511 Nb\n0.587742 0.104655 0.629687 Nb\n0.957830 0.868090 0.977466 Nb\n0.974636 0.958451 0.871816 Nb\n0.410615 0.015476 0.040229 Nb\n0.628079 0.587506 0.102778 Nb\n0.958520 0.590662 0.980808 Nb\n0.869804 0.395041 0.910692 Nb\n0.602948 0.015225 0.474510 Nb\n0.985300 0.958674 0.588170 Nb\n0.913960 0.871662 0.395722 Nb\n0.603742 0.086264 0.127413 Nb\n0.914089 0.542711 0.518423 Nb\n0.897591 0.370462 0.413925 Nb\n0.985287 0.526521 0.397351 Nb\n0.897520 0.026960 0.483724 Nb\n0.975935 0.517343 0.103879 Nb\n0.125009 0.984296 0.895869 Cl\n0.023681 0.709360 0.627639 Cl\n0.106126 0.921399 0.626298 Cl\n0.023512 0.814765 0.396172 Cl\n0.051419 0.448667 0.749883 Cl\n0.078307 0.374319 0.894875 Cl\n0.183675 0.605817 0.979373 Cl\n0.269630 0.910681 0.895858 Cl\n0.141925 0.627162 0.730458 Cl\n0.014776 0.103370 0.873931 Cl\n0.106010 0.684651 0.479666 Cl\n0.250223 0.948764 0.551046 Cl\n0.249740 0.800895 0.698438 Cl\n0.127443 0.420876 0.606196 Cl\n0.088380 0.485273 0.359458 Cl\n0.103504 0.873034 0.014910 Cl\n0.088529 0.103249 0.729285 Cl\n0.357328 0.768232 0.872239 Cl\n0.014907 0.411669 0.141112 Cl\n0.103720 0.731456 0.088935 Cl\n0.230623 0.603612 0.588538 Cl\n0.125635 0.641303 0.229983 Cl\n0.295707 0.373495 0.978618 Cl\n0.316210 0.521071 0.894352 Cl\n0.199021 0.301859 0.750325 Cl\n0.268803 0.857825 0.372690 Cl\n0.127399 0.206402 0.521342 Cl\n0.394247 0.873561 0.578113 Cl\n0.199637 0.397516 0.448903 Cl\n0.051337 0.102691 0.301652 Cl\n0.479025 0.873409 0.795416 Cl\n0.373524 0.979156 0.295896 Cl\n0.077978 0.204075 0.183530 Cl\n0.589106 0.857777 0.985456 Cl\n0.230969 0.127242 0.642288 Cl\n0.103490 0.302112 0.051033 Cl\n0.300857 0.749896 0.198626 Cl\n0.206293 0.521583 0.127236 Cl\n0.372778 0.269354 0.857827 Cl\n0.514903 0.642301 0.911002 Cl\n0.371965 0.603627 0.514550 Cl\n0.142324 0.014647 0.411398 Cl\n0.396042 0.410796 0.768816 Cl\n0.410830 0.768858 0.396142 Cl\n0.396009 0.485072 0.627156 Cl\n0.293834 0.421182 0.315243 Cl\n0.374197 0.894240 0.077956 Cl\n0.316354 0.295935 0.421782 Cl\n0.698304 0.948660 0.897474 Cl\n0.551023 0.800617 0.602482 Cl\n0.183027 0.077658 0.204365 Cl\n0.577996 0.683881 0.704423 Cl\n0.394631 0.020530 0.816488 Cl\n0.520340 0.894641 0.316614 Cl\n0.203732 0.182844 0.077794 Cl\n0.485143 0.627138 0.396620 Cl\n0.602174 0.551238 0.801261 Cl\n0.552288 0.251138 0.948937 Cl\n0.578834 0.393821 0.872591 Cl\n0.357738 0.088537 0.485061 Cl\n0.641210 0.911107 0.514785 Cl\n0.421996 0.605385 0.125677 Cl\n0.448669 0.750198 0.051019 Cl\n0.396743 0.447827 0.199019 Cl\n0.514791 0.373595 0.603883 Cl\n0.795751 0.816035 0.922134 Cl\n0.478425 0.105660 0.684650 Cl\n0.603421 0.976678 0.183946 Cl\n0.420923 0.315384 0.294137 Cl\n0.816645 0.921877 0.796332 Cl\n0.447650 0.198356 0.396651 Cl\n0.301942 0.050891 0.103325 Cl\n0.683971 0.707573 0.580733 Cl\n0.626423 0.105253 0.922221 Cl\n0.703543 0.578088 0.683268 Cl\n0.604431 0.515715 0.374941 Cl\n0.588301 0.229678 0.603169 Cl\n0.604181 0.588564 0.229035 Cl\n0.859828 0.984705 0.588219 Cl\n0.625931 0.396848 0.485158 Cl\n0.484949 0.358714 0.088610 Cl\n0.626600 0.730083 0.141090 Cl\n0.796277 0.479951 0.874115 Cl\n0.697954 0.249059 0.801364 Cl\n0.897901 0.698662 0.948990 Cl\n0.771618 0.874982 0.359756 Cl\n0.411634 0.140941 0.014889 Cl\n0.919159 0.792544 0.816045 Cl\n0.625528 0.020256 0.703623 Cl\n0.521383 0.127031 0.206046 Cl\n0.806634 0.613484 0.556730 Cl\n0.943123 0.886355 0.693036 Cl\n0.603178 0.126525 0.419424 Cl\n0.873113 0.791575 0.476695 Cl\n0.729404 0.140477 0.624834 Cl\n0.806773 0.693312 0.249978 Cl\n0.683759 0.476702 0.103088 Cl\n0.703588 0.625635 0.020001 Cl\n0.873663 0.358911 0.769911 Cl\n0.772047 0.396860 0.412077 Cl\n0.896280 0.270481 0.911398 Cl\n0.985420 0.589195 0.857436 Cl\n0.641147 0.229487 0.126211 Cl\n0.911717 0.896373 0.270810 Cl\n0.896334 0.126547 0.985179 Cl\n0.911796 0.515171 0.640664 Cl\n0.873166 0.581815 0.396279 Cl\n0.749876 0.193146 0.306576 Cl\n0.749825 0.056687 0.443170 Cl\n0.896406 0.313993 0.523432 Cl\n0.985067 0.896047 0.127853 Cl\n0.860074 0.375283 0.272064 Cl\n0.729817 0.088506 0.104167 Cl\n0.817214 0.395106 0.020963 Cl\n0.919440 0.626810 0.103337 Cl\n0.943169 0.556759 0.249914 Cl\n0.979720 0.184489 0.605482 Cl\n0.896480 0.081916 0.373220 Cl\n0.979942 0.295147 0.374334 Cl\n0.872957 0.014726 0.104117 Cl\n",
"nsites": 177,
"nelements": 3,
"elements": [
"Li",
"Nb",
"Cl"
],
"chemical_system": "Cl-Li-Nb",
"density": 3.1474695726778537,
"density_atomic": 0.03822720144351396,
"volume": 4630.210774428316,
"volume_molar": 15.753548605692616,
"formula_full": "Li9 Nb48 Cl120",
"formula_reduced": "Li3(Nb2Cl5)8",
"formula_anonymous": "A3B16C40",
"energy": -1026.87184991,
"energy_per_atom": -5.80153587519774,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -953.19184991,
"band_gap": 0.0310000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09Z",
"spacegroup": 1
},
{
"id": "mp-1080855",
"created_at": "2022-09-04T14:44:29.438275Z",
"structure_string": "Ce16 Se32\n1.0\n11.445067 15.910759 0.000000\n-11.445067 15.910759 0.000000\n0.000000 2.664771 12.730939\nCe Se\n16 32\ndirect\n0.373805 0.601470 0.300985 Ce\n0.601470 0.373805 0.300985 Ce\n0.626195 0.398530 0.699015 Ce\n0.398530 0.626195 0.699015 Ce\n0.532873 0.761965 0.099211 Ce\n0.761965 0.532873 0.099211 Ce\n0.467127 0.238035 0.900789 Ce\n0.238035 0.467127 0.900789 Ce\n0.138307 0.363936 0.621503 Ce\n0.363936 0.138307 0.621503 Ce\n0.861693 0.636064 0.378497 Ce\n0.636064 0.861693 0.378497 Ce\n0.135296 0.542285 0.272178 Ce\n0.542285 0.135296 0.272178 Ce\n0.864704 0.457715 0.727822 Ce\n0.457715 0.864704 0.727822 Ce\n0.421026 0.705676 0.171151 Se\n0.705676 0.421026 0.171151 Se\n0.578974 0.294324 0.828849 Se\n0.294324 0.578974 0.828849 Se\n0.238024 0.609695 0.265456 Se\n0.609695 0.238024 0.265456 Se\n0.761976 0.390305 0.734544 Se\n0.390305 0.761976 0.734544 Se\n0.498419 0.854686 0.921142 Se\n0.854686 0.498419 0.921142 Se\n0.501581 0.145314 0.078858 Se\n0.145314 0.501581 0.078858 Se\n0.374422 0.625578 0.500000 Se\n0.625578 0.374422 0.500000 Se\n0.157131 0.423707 0.418466 Se\n0.423707 0.157131 0.418466 Se\n0.842869 0.576293 0.581534 Se\n0.576293 0.842869 0.581534 Se\n0.556745 0.830504 0.248638 Se\n0.830504 0.556745 0.248638 Se\n0.443255 0.169496 0.751362 Se\n0.169496 0.443255 0.751362 Se\n0.468877 0.468877 0.275451 Se\n0.531123 0.531123 0.724549 Se\n0.998996 0.362737 0.678918 Se\n0.362737 0.998996 0.678918 Se\n0.001004 0.637263 0.321082 Se\n0.637263 0.001004 0.321082 Se\n0.655606 0.655606 0.044585 Se\n0.344394 0.344394 0.955415 Se\n0.222722 0.222722 0.645407 Se\n0.777278 0.777278 0.354593 Se\n",
"nsites": 48,
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"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.7078044320729904,
"density_atomic": 0.010352412477737145,
"volume": 4636.600415915031,
"volume_molar": 58.17137573440595,
"formula_full": "Ce16 Se32",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -273.77784722,
"energy_per_atom": -5.703705150416667,
"energy_above_hull": null,
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"band_gap": 0.9985,
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"updated_at": "2021-11-28T01:36:38.800000Z",
"spacegroup": 12
},
{
"id": "mp-1006593",
"created_at": "2022-09-04T14:44:42.127836Z",
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},
{
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{
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"elements": [
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"density": 3.00805667952145,
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"formula_full": "Ba24 Y4 Br60",
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{
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{
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{
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"nsites": 136,
"nelements": 3,
"elements": [
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"Sb",
"Br"
],
"chemical_system": "Br-Hg-Sb",
"density": 6.711108882433841,
"density_atomic": 0.02898257230526956,
"volume": 4692.475138767193,
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"formula_full": "Hg56 Sb32 Br48",
"formula_reduced": "Hg7(Sb2Br3)2",
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"energy": -295.75744262,
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"updated_at": "2021-11-28T01:35:18.724000Z",
"spacegroup": 14
},
{
"id": "mp-1228670",
"created_at": "2022-09-04T14:42:37.928068Z",
"structure_string": "K76 Nb14 As48\n1.0\n10.582665 0.000000 0.000000\n5.291332 12.141548 0.000000\n0.000000 0.000000 36.526993\nK Nb As\n76 14 48\ndirect\n0.837904 0.324191 0.097245 K\n0.161941 0.676118 0.902853 K\n0.838059 0.323882 0.402853 K\n0.162096 0.675809 0.597245 K\n0.311021 0.796780 0.086199 K\n0.105908 0.203948 0.913189 K\n0.309856 0.796052 0.413189 K\n0.107801 0.203220 0.586199 K\n0.690144 0.203948 0.913189 K\n0.892199 0.796780 0.086199 K\n0.688979 0.203220 0.586199 K\n0.894092 0.796052 0.413189 K\n0.799873 0.837659 0.307669 K\n0.637114 0.162473 0.692638 K\n0.799587 0.837527 0.192638 K\n0.637532 0.162341 0.807669 K\n0.200413 0.162473 0.692638 K\n0.362468 0.837659 0.307669 K\n0.200127 0.162341 0.807669 K\n0.362886 0.837527 0.192638 K\n0.402824 0.704217 0.981960 K\n0.088505 0.300613 0.012911 K\n0.389118 0.699387 0.512911 K\n0.107041 0.295783 0.481960 K\n0.610882 0.300613 0.012911 K\n0.892959 0.704217 0.981960 K\n0.597176 0.295783 0.481960 K\n0.911495 0.699387 0.512911 K\n0.541943 0.364189 0.250063 K\n0.906132 0.635811 0.750063 K\n0.458057 0.635811 0.750063 K\n0.093868 0.364189 0.250063 K\n0.755616 0.488768 0.992699 K\n0.239492 0.521015 0.005853 K\n0.760508 0.478985 0.505853 K\n0.244384 0.511232 0.492699 K\n0.067235 0.865530 0.250166 K\n0.932765 0.134470 0.750166 K\n0.629295 0.210474 0.164759 K\n0.833914 0.787389 0.838047 K\n0.621302 0.212612 0.338047 K\n0.839769 0.789526 0.664759 K\n0.378698 0.787389 0.838047 K\n0.160231 0.210474 0.164759 K\n0.370705 0.789526 0.664759 K\n0.166086 0.212612 0.338047 K\n0.307907 0.998662 0.999803 K\n0.306569 0.001338 0.499803 K\n0.693431 0.998662 0.999803 K\n0.692093 0.001338 0.499803 K\n0.984728 0.030544 0.156212 K\n0.015302 0.969395 0.843769 K\n0.984698 0.030605 0.343769 K\n0.015272 0.969456 0.656212 K\n0.516218 0.967565 0.090895 K\n0.492687 0.014627 0.910892 K\n0.507313 0.985373 0.410892 K\n0.483782 0.032435 0.590895 K\n0.228855 0.542290 0.102538 K\n0.757918 0.484163 0.897567 K\n0.242082 0.515837 0.397567 K\n0.771145 0.457710 0.602538 K\n0.531924 0.536222 0.157853 K\n0.068341 0.462240 0.842572 K\n0.530581 0.537760 0.342572 K\n0.068146 0.463778 0.657853 K\n0.469419 0.462240 0.842572 K\n0.931854 0.536222 0.157853 K\n0.468076 0.463778 0.657853 K\n0.931659 0.537760 0.342572 K\n0.425879 0.148242 0.250150 K\n0.574121 0.851758 0.750150 K\n0.726720 0.546560 0.249934 K\n0.273280 0.453440 0.749934 K\n0.372362 0.255276 0.077482 K\n0.627638 0.744724 0.577482 K\n0.903166 0.193668 0.250209 Nb\n0.096834 0.806332 0.750209 Nb\n0.679820 0.640361 0.074176 Nb\n0.322874 0.354253 0.927271 Nb\n0.677126 0.645747 0.427271 Nb\n0.320180 0.359639 0.574176 Nb\n0.205293 0.589415 0.206135 Nb\n0.795647 0.408706 0.793037 Nb\n0.204353 0.591294 0.293037 Nb\n0.794707 0.410585 0.706135 Nb\n0.976251 0.047499 0.046606 Nb\n0.022988 0.954024 0.953842 Nb\n0.977012 0.045976 0.453842 Nb\n0.023749 0.952501 0.546606 Nb\n0.760795 0.075503 0.249945 As\n0.836298 0.924497 0.749945 As\n0.239205 0.924497 0.749945 As\n0.163702 0.075503 0.249945 As\n0.533847 0.528149 0.064990 As\n0.066717 0.469071 0.934999 As\n0.535788 0.530929 0.434999 As\n0.061996 0.471851 0.564990 As\n0.464212 0.469071 0.934999 As\n0.938004 0.528149 0.064990 As\n0.466153 0.471851 0.564990 As\n0.933283 0.530929 0.434999 As\n0.130018 0.739965 0.160680 As\n0.868008 0.263985 0.840583 As\n0.131992 0.736015 0.340583 As\n0.869982 0.260035 0.660680 As\n0.757391 0.090746 0.082291 As\n0.850108 0.915945 0.917152 As\n0.766053 0.084055 0.417152 As\n0.848138 0.909254 0.582291 As\n0.233947 0.915945 0.917152 As\n0.151862 0.090746 0.082291 As\n0.242609 0.909254 0.582291 As\n0.149892 0.084055 0.417152 As\n0.302020 0.395960 0.180049 As\n0.698898 0.602203 0.816416 As\n0.301102 0.397797 0.316416 As\n0.697980 0.604040 0.680049 As\n0.630147 0.739707 0.135857 As\n0.372461 0.255079 0.865622 As\n0.627539 0.744921 0.365622 As\n0.369853 0.260293 0.635857 As\n0.072066 0.855869 0.016443 As\n0.927407 0.145186 0.984779 As\n0.072593 0.854814 0.484779 As\n0.927934 0.144131 0.516443 As\n0.606975 0.786050 0.026434 As\n0.393261 0.213477 0.977987 As\n0.606739 0.786523 0.477987 As\n0.393025 0.213950 0.526434 As\n0.840750 0.318501 0.194987 As\n0.158988 0.682024 0.805505 As\n0.841012 0.317976 0.305505 As\n0.159250 0.681499 0.694987 As\n0.371166 0.631624 0.249475 As\n0.002790 0.368376 0.749475 As\n0.628834 0.368376 0.749475 As\n0.997210 0.631624 0.249475 As\n",
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{
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"structure_string": "Ga8 P16 I72\n1.0\n11.478636 0.000000 0.000000\n0.000000 18.887677 0.000000\n0.000000 0.000000 21.713497\nGa P I\n8 16 72\ndirect\n0.126946 0.221272 0.120717 Ga\n0.626946 0.278728 0.879283 Ga\n0.873054 0.721272 0.379283 Ga\n0.373054 0.778728 0.620717 Ga\n0.873054 0.778728 0.879283 Ga\n0.373054 0.721272 0.120717 Ga\n0.126946 0.278728 0.620717 Ga\n0.626946 0.221272 0.379283 Ga\n0.806768 0.495580 0.133708 P\n0.306768 0.004420 0.866292 P\n0.193232 0.995580 0.366292 P\n0.693232 0.504420 0.633708 P\n0.193232 0.504420 0.866292 P\n0.693232 0.995580 0.133708 P\n0.806768 0.004420 0.633708 P\n0.306768 0.495580 0.366292 P\n0.671296 0.424990 0.087990 P\n0.171296 0.075010 0.912010 P\n0.328704 0.924990 0.412010 P\n0.828704 0.575010 0.587990 P\n0.328704 0.575010 0.912010 P\n0.828704 0.924990 0.087990 P\n0.671296 0.075010 0.587990 P\n0.171296 0.424990 0.412010 P\n0.993848 0.211892 0.214931 I\n0.493848 0.288108 0.785069 I\n0.006152 0.711892 0.285069 I\n0.506152 0.788108 0.714931 I\n0.006152 0.788108 0.785069 I\n0.506152 0.711892 0.214931 I\n0.993848 0.288108 0.714931 I\n0.493848 0.211892 0.285069 I\n0.272514 0.112998 0.121217 I\n0.772514 0.387002 0.878783 I\n0.727486 0.612998 0.378783 I\n0.227486 0.887002 0.621217 I\n0.727486 0.887002 0.878783 I\n0.227486 0.612998 0.121217 I\n0.272514 0.387002 0.621217 I\n0.772514 0.112998 0.378783 I\n0.023225 0.222964 0.015860 I\n0.523225 0.277036 0.984140 I\n0.976775 0.722964 0.484140 I\n0.476775 0.777036 0.515860 I\n0.976775 0.777036 0.984140 I\n0.476775 0.722964 0.015860 I\n0.023225 0.277036 0.515860 I\n0.523225 0.222964 0.484140 I\n0.246717 0.338576 0.129540 I\n0.746717 0.161424 0.870460 I\n0.753283 0.838576 0.370460 I\n0.253283 0.661424 0.629540 I\n0.753283 0.661424 0.870460 I\n0.253283 0.838576 0.129540 I\n0.246717 0.161424 0.629540 I\n0.746717 0.338576 0.370460 I\n0.765962 0.542641 0.237424 I\n0.265962 0.957359 0.762576 I\n0.234038 0.042641 0.262576 I\n0.734038 0.457359 0.737424 I\n0.234038 0.457359 0.762576 I\n0.734038 0.042641 0.237424 I\n0.765962 0.957359 0.737424 I\n0.265962 0.542641 0.262576 I\n0.990753 0.427361 0.132617 I\n0.490753 0.072639 0.867383 I\n0.009247 0.927361 0.367383 I\n0.509247 0.572639 0.632617 I\n0.009247 0.572639 0.867383 I\n0.509247 0.927361 0.132617 I\n0.990753 0.072639 0.632617 I\n0.490753 0.427361 0.367383 I\n0.827994 0.594292 0.062337 I\n0.327994 0.905708 0.937663 I\n0.172006 0.094292 0.437663 I\n0.672006 0.405708 0.562337 I\n0.172006 0.405708 0.937663 I\n0.672006 0.094292 0.062337 I\n0.827994 0.905708 0.562337 I\n0.327994 0.594292 0.437663 I\n0.650125 0.338597 0.171669 I\n0.150125 0.161403 0.828331 I\n0.349875 0.838597 0.328331 I\n0.849875 0.661403 0.671669 I\n0.349875 0.661403 0.828331 I\n0.849875 0.838597 0.171669 I\n0.650125 0.161403 0.671669 I\n0.150125 0.338597 0.328331 I\n0.501695 0.503372 0.101369 I\n0.001695 0.996628 0.898631 I\n0.498305 0.003372 0.398631 I\n0.998305 0.496628 0.601369 I\n0.498305 0.496628 0.898631 I\n0.998305 0.003372 0.101369 I\n0.501695 0.996628 0.601369 I\n0.001695 0.503372 0.398631 I\n",
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},
{
"id": "mp-1198112",
"created_at": "2022-09-04T14:45:17.846747Z",
"structure_string": "Nb16 P16 Cl96 O32\n1.0\n0.002549 0.000000 15.108651\n17.574050 0.000000 -0.880731\n0.000000 17.733861 0.000000\nNb P Cl O\n16 16 96 32\ndirect\n0.041068 0.349858 0.506085 Nb\n0.458932 0.650142 0.006085 Nb\n0.958932 0.650142 0.493915 Nb\n0.541068 0.349858 0.993915 Nb\n0.872763 0.464531 0.390313 Nb\n0.627237 0.535469 0.890313 Nb\n0.127237 0.535469 0.609687 Nb\n0.372763 0.464531 0.109687 Nb\n0.063179 0.148962 0.986633 Nb\n0.436821 0.851038 0.486633 Nb\n0.936821 0.851038 0.013367 Nb\n0.563179 0.148962 0.513367 Nb\n0.847498 0.048485 0.068630 Nb\n0.652502 0.951515 0.568630 Nb\n0.152502 0.951515 0.931370 Nb\n0.347498 0.048485 0.431370 Nb\n0.963456 0.180833 0.389138 P\n0.536544 0.819167 0.889138 P\n0.036544 0.819167 0.610862 P\n0.463456 0.180833 0.110862 P\n0.762479 0.602282 0.267604 P\n0.737521 0.397718 0.767604 P\n0.237521 0.397718 0.732396 P\n0.262479 0.602282 0.232396 P\n0.978352 0.338505 0.038200 P\n0.521648 0.661495 0.538200 P\n0.021648 0.661495 0.961800 P\n0.478352 0.338505 0.461800 P\n0.681374 0.935592 0.183395 P\n0.818626 0.064408 0.683395 P\n0.318626 0.064408 0.816605 P\n0.181374 0.935592 0.316605 P\n0.923425 0.319129 0.589662 Cl\n0.576575 0.680871 0.089662 Cl\n0.076575 0.680871 0.410338 Cl\n0.423425 0.319129 0.910338 Cl\n0.130217 0.362643 0.396020 Cl\n0.369783 0.637357 0.896020 Cl\n0.869783 0.637357 0.603980 Cl\n0.630217 0.362643 0.103980 Cl\n0.133603 0.261342 0.560854 Cl\n0.366397 0.738658 0.060854 Cl\n0.866397 0.738658 0.439146 Cl\n0.633603 0.261342 0.939146 Cl\n0.010187 0.198681 0.285704 Cl\n0.489813 0.801319 0.785704 Cl\n0.989813 0.801319 0.714296 Cl\n0.510187 0.198681 0.214296 Cl\n0.836302 0.150018 0.377670 Cl\n0.663698 0.849982 0.877670 Cl\n0.163698 0.849982 0.622330 Cl\n0.336302 0.150018 0.122330 Cl\n0.021235 0.088574 0.427007 Cl\n0.478765 0.911426 0.927007 Cl\n0.978765 0.911426 0.572993 Cl\n0.521235 0.088574 0.072993 Cl\n0.973554 0.501670 0.292727 Cl\n0.526446 0.498330 0.792727 Cl\n0.026446 0.498330 0.707273 Cl\n0.473554 0.501670 0.207273 Cl\n0.754757 0.462387 0.478029 Cl\n0.745243 0.537613 0.978029 Cl\n0.245243 0.537613 0.521971 Cl\n0.254757 0.462387 0.021971 Cl\n0.799320 0.373298 0.312868 Cl\n0.700680 0.626702 0.812868 Cl\n0.200680 0.626702 0.687132 Cl\n0.299320 0.373298 0.187132 Cl\n0.858899 0.676920 0.235939 Cl\n0.641101 0.323080 0.735939 Cl\n0.141101 0.323080 0.764061 Cl\n0.358899 0.676920 0.264061 Cl\n0.659568 0.664361 0.291965 Cl\n0.840432 0.335639 0.791965 Cl\n0.340432 0.335639 0.708035 Cl\n0.159568 0.664361 0.208035 Cl\n0.729545 0.544111 0.175409 Cl\n0.770455 0.455889 0.675409 Cl\n0.270455 0.455889 0.824591 Cl\n0.229545 0.544111 0.324591 Cl\n0.986810 0.170964 0.872567 Cl\n0.513190 0.829036 0.372567 Cl\n0.013190 0.829036 0.127433 Cl\n0.486810 0.170964 0.627433 Cl\n0.106861 0.151686 0.115809 Cl\n0.393139 0.848314 0.615809 Cl\n0.893139 0.848314 0.884191 Cl\n0.606861 0.151686 0.384191 Cl\n0.182315 0.233242 0.954482 Cl\n0.317685 0.766758 0.454482 Cl\n0.817685 0.766758 0.045518 Cl\n0.682315 0.233242 0.545518 Cl\n0.015078 0.403694 0.950221 Cl\n0.484922 0.596306 0.450221 Cl\n0.984922 0.596306 0.049779 Cl\n0.515078 0.403694 0.549779 Cl\n0.853378 0.360612 0.058844 Cl\n0.646622 0.639388 0.558844 Cl\n0.146622 0.639388 0.941156 Cl\n0.353378 0.360612 0.441156 Cl\n0.047469 0.378982 0.126023 Cl\n0.452531 0.621018 0.626023 Cl\n0.952531 0.621018 0.873977 Cl\n0.547469 0.378982 0.373977 Cl\n0.909906 0.021737 0.187782 Cl\n0.590094 0.978263 0.687782 Cl\n0.090094 0.978263 0.812218 Cl\n0.409906 0.021737 0.312218 Cl\n0.758214 0.040313 0.959636 Cl\n0.741786 0.959687 0.459636 Cl\n0.241786 0.959687 0.040364 Cl\n0.258214 0.040313 0.540364 Cl\n0.775523 0.152294 0.117508 Cl\n0.724477 0.847706 0.617508 Cl\n0.224477 0.847706 0.882492 Cl\n0.275523 0.152294 0.382492 Cl\n0.647941 0.007681 0.263221 Cl\n0.852059 0.992319 0.763221 Cl\n0.352059 0.992319 0.736779 Cl\n0.147941 0.007681 0.236779 Cl\n0.751029 0.858546 0.236024 Cl\n0.748971 0.141454 0.736024 Cl\n0.248971 0.141454 0.763976 Cl\n0.251029 0.858546 0.263976 Cl\n0.568781 0.880730 0.152181 Cl\n0.931219 0.119270 0.652181 Cl\n0.431219 0.119270 0.847819 Cl\n0.068781 0.880730 0.347819 Cl\n0.978339 0.246530 0.440673 O\n0.521661 0.753470 0.940673 O\n0.021661 0.753470 0.559327 O\n0.478339 0.246530 0.059327 O\n0.785732 0.553924 0.332510 O\n0.714268 0.446076 0.832510 O\n0.214268 0.446076 0.667490 O\n0.285732 0.553924 0.167490 O\n0.916391 0.565490 0.445158 O\n0.583609 0.434510 0.945158 O\n0.083609 0.434510 0.554842 O\n0.416391 0.565490 0.054842 O\n0.945951 0.404434 0.441457 O\n0.554049 0.595566 0.941457 O\n0.054049 0.595566 0.558543 O\n0.445951 0.404434 0.058543 O\n0.990013 0.256621 0.023708 O\n0.509987 0.743379 0.523708 O\n0.009987 0.743379 0.976292 O\n0.490013 0.256621 0.476292 O\n0.727521 0.971960 0.117672 O\n0.772479 0.028040 0.617672 O\n0.272479 0.028040 0.882328 O\n0.227521 0.971960 0.382328 O\n0.888164 0.939109 0.039569 O\n0.611836 0.060891 0.539569 O\n0.111836 0.060891 0.960431 O\n0.388164 0.939109 0.460431 O\n0.943764 0.098495 0.027415 O\n0.556236 0.901505 0.527415 O\n0.056236 0.901505 0.972585 O\n0.443764 0.098495 0.472585 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Nb",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-P",
"density": 2.0797746905960763,
"density_atomic": 0.03397938103399481,
"volume": 4708.737920797537,
"volume_molar": 17.722926600620315,
"formula_full": "Nb16 P16 Cl96 O32",
"formula_reduced": "NbP(Cl3O)2",
"formula_anonymous": "ABC2D6",
"energy": -885.55690344,
"energy_per_atom": -5.5347306465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.62890344,
"band_gap": 2.6726,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0120248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.875000Z",
"spacegroup": 14
}
]
}