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{
"id": "mp-1343439",
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{
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],
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"density": 3.806406203397823,
"density_atomic": 0.08291282026175627,
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"volume_molar": 7.263220260736598,
"formula_full": "V4 O8",
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"spacegroup": 160
},
{
"id": "mp-1245122",
"created_at": "2022-09-04T14:48:27.085477Z",
"structure_string": "Zn50 S50\n1.0\n12.730745 0.127760 0.158478\n0.142963 13.291043 -0.625080\n0.140836 -0.659159 13.926264\nZn S\n50 50\ndirect\n0.328141 0.708752 0.206978 Zn\n0.388513 0.409728 0.481451 Zn\n0.934369 0.912290 0.733378 Zn\n0.621943 0.158444 0.072305 Zn\n0.282255 0.015606 0.424177 Zn\n0.598980 0.949174 0.948368 Zn\n0.770053 0.176124 0.360548 Zn\n0.075090 0.172886 0.312345 Zn\n0.767928 0.464953 0.753362 Zn\n0.814308 0.924948 0.205595 Zn\n0.498677 0.238527 0.868620 Zn\n0.720134 0.667371 0.927030 Zn\n0.200013 0.392542 0.660695 Zn\n0.840552 0.974831 0.977019 Zn\n0.721105 0.765267 0.729441 Zn\n0.715230 0.449618 0.075275 Zn\n0.484286 0.564549 0.015096 Zn\n0.066920 0.098107 0.782391 Zn\n0.206635 0.159297 0.979403 Zn\n0.994198 0.668592 0.835157 Zn\n0.290399 0.928504 0.032024 Zn\n0.171365 0.880720 0.883952 Zn\n0.621517 0.295717 0.574002 Zn\n0.271562 0.823923 0.565947 Zn\n0.901309 0.774926 0.490081 Zn\n0.105718 0.848449 0.051374 Zn\n0.573647 0.416899 0.873043 Zn\n0.964920 0.170102 0.599925 Zn\n0.767218 0.174416 0.799431 Zn\n0.493544 0.336026 0.719824 Zn\n0.781374 0.507325 0.511286 Zn\n0.333890 0.140990 0.733686 Zn\n0.009123 0.118026 0.151891 Zn\n0.439676 0.153493 0.104293 Zn\n0.325494 0.648748 0.736372 Zn\n0.366465 0.740145 0.888696 Zn\n0.716199 0.011635 0.556619 Zn\n0.267060 0.598694 0.415733 Zn\n0.165567 0.586534 0.000047 Zn\n0.206934 0.030691 0.265129 Zn\n0.918963 0.629899 0.132888 Zn\n0.604761 0.904192 0.391102 Zn\n0.273760 0.389520 0.876812 Zn\n0.148866 0.778082 0.323299 Zn\n0.043621 0.599131 0.594199 Zn\n0.895608 0.381433 0.291975 Zn\n0.984198 0.378463 0.806845 Zn\n0.035786 0.368677 0.071646 Zn\n0.423366 0.217048 0.591201 Zn\n0.460090 0.693670 0.443465 Zn\n0.451295 0.863839 0.982339 S\n0.847419 0.222471 0.213256 S\n0.922698 0.603502 0.479508 S\n0.224478 0.044998 0.837325 S\n0.194335 0.613447 0.272094 S\n0.900551 0.054779 0.839541 S\n0.210604 0.860209 0.187379 S\n0.870623 0.766636 0.261528 S\n0.532048 0.972633 0.539150 S\n0.077824 0.251524 0.713662 S\n0.023936 0.693253 0.006318 S\n0.735439 0.840470 0.886846 S\n0.066059 0.801642 0.764594 S\n0.545431 0.406911 0.040899 S\n0.827231 0.627394 0.781780 S\n0.981244 0.480831 0.191185 S\n0.960855 0.955418 0.098205 S\n0.724850 0.290326 0.137295 S\n0.443298 0.730189 0.610452 S\n0.108127 0.434873 0.935943 S\n0.583962 0.739503 0.330800 S\n0.812551 0.348191 0.855119 S\n0.274127 0.088651 0.116242 S\n0.977288 0.841555 0.358357 S\n0.343968 0.269393 0.958141 S\n0.213854 -0.000468 0.590853 S\n0.505311 0.738890 0.199677 S\n0.640274 0.302556 0.398927 S\n0.434333 0.522888 0.387012 S\n0.061016 0.508742 0.722003 S\n0.751648 0.614306 0.077359 S\n0.623306 0.118122 0.890379 S\n0.599279 0.781468 0.611365 S\n0.047810 0.003000 0.602923 S\n0.905236 0.253704 0.473999 S\n0.024055 0.325638 0.400495 S\n0.814431 0.871103 0.612460 S\n0.701330 0.998562 0.092973 S\n0.272535 0.302314 0.522912 S\n0.215457 0.653310 0.576292 S\n0.564029 0.594296 0.868177 S\n0.311514 0.825646 0.404143 S\n0.765032 0.166314 0.628153 S\n0.324564 0.646337 0.034304 S\n0.725864 0.429613 0.365040 S\n0.749956 0.003259 0.366356 S\n0.454103 0.087861 0.465770 S\n0.667142 0.463832 0.623854 S\n0.344914 0.456993 0.747121 S\n0.035025 0.206060 0.018499 S\n",
"nsites": 100,
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"elements": [
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],
"chemical_system": "S-Zn",
"density": 3.4429827470070293,
"density_atomic": 0.04254288680857062,
"volume": 2350.5692138375093,
"volume_molar": 14.15545867185202,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -336.15386031,
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"updated_at": "2021-11-28T01:39:35.413000Z",
"spacegroup": 1
},
{
"id": "mp-8719",
"created_at": "2022-09-04T14:48:24.133936Z",
"structure_string": "K4 Mn2 Te4\n1.0\n-3.503021 3.749835 7.153617\n3.503021 -3.749835 7.153617\n3.503021 3.749835 -7.153617\nK Mn Te\n4 2 4\ndirect\n0.465328 0.142646 0.322682 K\n0.534672 0.857354 0.677318 K\n0.180036 0.357354 0.822682 K\n0.819964 0.642646 0.177318 K\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.089823 0.892426 0.197398 Te\n0.910177 0.107574 0.802602 Te\n0.304972 0.607574 0.697398 Te\n0.695028 0.392426 0.302602 Te\n",
"nsites": 10,
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"elements": [
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"Mn",
"Te"
],
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"density": 3.431189115571235,
"density_atomic": 0.02660476486110402,
"volume": 375.8725195357742,
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"formula_full": "K4 Mn2 Te4",
"formula_reduced": "K2MnTe2",
"formula_anonymous": "AB2C2",
"energy": -44.963687240000006,
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"updated_at": "2021-11-28T01:39:35.403000Z",
"spacegroup": 72
},
{
"id": "mp-1194834",
"created_at": "2022-09-04T14:48:26.168477Z",
"structure_string": "Ba2 Sc4 Si6 O20\n1.0\n12.084296 0.000000 0.000000\n0.000000 5.338328 0.000000\n0.000000 1.939111 6.370902\nBa Sc Si O\n2 4 6 20\ndirect\n0.250000 0.239123 0.022146 Ba\n0.750000 0.760877 0.977854 Ba\n0.100933 0.846234 0.677781 Sc\n0.600933 0.153766 0.322219 Sc\n0.899067 0.153766 0.322219 Sc\n0.399067 0.846234 0.677781 Sc\n0.250000 0.428564 0.486637 Si\n0.750000 0.571436 0.513363 Si\n0.053991 0.698185 0.210301 Si\n0.553991 0.301815 0.789699 Si\n0.946009 0.301815 0.789699 Si\n0.446009 0.698185 0.210301 Si\n0.250000 0.656643 0.605929 O\n0.750000 0.343357 0.394071 O\n0.250000 0.125095 0.634896 O\n0.750000 0.874905 0.365104 O\n0.143004 0.461652 0.329416 O\n0.643004 0.538348 0.670584 O\n0.856996 0.538348 0.670584 O\n0.356996 0.461652 0.329416 O\n0.940018 0.541680 0.201719 O\n0.440018 0.458320 0.798281 O\n0.059982 0.458320 0.798281 O\n0.559982 0.541680 0.201719 O\n0.111689 0.849962 0.985892 O\n0.611689 0.150038 0.014108 O\n0.888311 0.150038 0.014108 O\n0.388311 0.849962 0.985892 O\n0.042009 0.900240 0.356651 O\n0.542009 0.099760 0.643349 O\n0.957991 0.099760 0.643349 O\n0.457991 0.900240 0.356651 O\n",
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],
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"formula_full": "Ba2 Sc4 Si6 O20",
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"spacegroup": 11
},
{
"id": "mp-1178250",
"created_at": "2022-09-04T14:48:21.237549Z",
"structure_string": "Fe5 O1 F11\n1.0\n5.322586 0.033079 -0.015296\n2.651540 5.108471 -0.073601\n-0.127344 -2.932780 8.909749\nFe O F\n5 1 11\ndirect\n0.018460 0.941164 0.333094 Fe\n0.491443 0.016305 0.165544 Fe\n0.984467 0.993492 0.659658 Fe\n0.493442 0.018680 0.841885 Fe\n0.738914 0.558984 0.434662 Fe\n0.965615 0.771078 0.465662 O\n0.064061 0.221673 0.251061 F\n0.007494 0.223241 0.536441 F\n0.080297 0.206793 0.836511 F\n0.568131 0.223412 0.725818 F\n0.514539 0.239559 0.032462 F\n0.604626 0.246035 0.360518 F\n0.437342 0.777163 0.632675 F\n0.475811 0.791679 0.948906 F\n0.443827 0.771366 0.299274 F\n0.930333 0.766163 0.149684 F\n0.914006 0.783172 0.770590 F\n",
"nsites": 17,
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"elements": [
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"F"
],
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"density": 3.4822159475801233,
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"volume": 240.43745709630014,
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"formula_full": "Fe5 O1 F11",
"formula_reduced": "Fe5OF11",
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"energy": -109.72289546,
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},
{
"id": "mp-1220376",
"created_at": "2022-09-04T14:48:19.025029Z",
"structure_string": "Nd2 Fe1 Sb4\n1.0\n4.430589 0.000000 0.000000\n0.000000 4.430589 0.000000\n0.000000 0.000000 9.597200\nNd Fe Sb\n2 1 4\ndirect\n0.000000 0.500000 0.238437 Nd\n0.500000 0.000000 0.761563 Nd\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.876032 Sb\n0.500000 0.000000 0.123968 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 7,
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"elements": [
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"Fe",
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],
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"density": 7.327831068766594,
"density_atomic": 0.03715613779657968,
"volume": 188.39417698155827,
"volume_molar": 16.207660744961373,
"formula_full": "Nd2 Fe1 Sb4",
"formula_reduced": "Nd2FeSb4",
"formula_anonymous": "AB2C4",
"energy": -39.73661746,
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"updated_at": "2021-11-28T01:39:35.360000Z",
"spacegroup": 115
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{
"id": "mp-680722",
"created_at": "2022-09-04T14:48:24.447476Z",
"structure_string": "As4 Pb28 Cl8 O34\n1.0\n11.499563 6.460701 0.000000\n-11.499563 6.460701 0.000000\n0.000000 5.462263 10.124034\nAs Pb Cl O\n4 28 8 34\ndirect\n0.815374 0.459119 0.322645 As\n0.184626 0.540881 0.677355 As\n0.540881 0.184626 0.177355 As\n0.459119 0.815374 0.822645 As\n0.455241 0.282420 0.924271 Pb\n0.795394 0.959730 0.693426 Pb\n0.040270 0.204606 0.806574 Pb\n0.451623 0.841164 0.299100 Pb\n0.204606 0.040270 0.306574 Pb\n0.705031 0.548766 0.049193 Pb\n0.451234 0.294969 0.450807 Pb\n0.028800 0.198447 0.318514 Pb\n0.902901 0.296264 0.560741 Pb\n0.282420 0.455241 0.424271 Pb\n0.959730 0.795394 0.193426 Pb\n0.198447 0.028800 0.818514 Pb\n0.544759 0.717580 0.075729 Pb\n0.322706 0.925543 0.575474 Pb\n0.925543 0.322706 0.075474 Pb\n0.677294 0.074457 0.424526 Pb\n0.158836 0.548377 0.200900 Pb\n0.548377 0.158836 0.700900 Pb\n0.074457 0.677294 0.924526 Pb\n0.548766 0.705031 0.549193 Pb\n0.841164 0.451623 0.799100 Pb\n0.971200 0.801553 0.681486 Pb\n0.097099 0.703736 0.439259 Pb\n0.703736 0.097099 0.939259 Pb\n0.296264 0.902901 0.060741 Pb\n0.717580 0.544759 0.575729 Pb\n0.801553 0.971200 0.181486 Pb\n0.294969 0.451234 0.950807 Pb\n0.126456 0.126249 0.062240 Cl\n0.126249 0.126456 0.562240 Cl\n0.394705 0.365741 0.691262 Cl\n0.365741 0.394705 0.191262 Cl\n0.873751 0.873544 0.437760 Cl\n0.873544 0.873751 0.937760 Cl\n0.634259 0.605295 0.808738 Cl\n0.605295 0.634259 0.308738 Cl\n0.169221 0.884435 0.486233 O\n0.822860 0.526546 0.169668 O\n0.526546 0.822860 0.669668 O\n0.089019 0.407355 0.644804 O\n0.906928 0.621110 0.611126 O\n0.177140 0.473454 0.830332 O\n0.866976 0.133024 0.750000 O\n0.855745 0.144255 0.250000 O\n0.356360 0.643640 0.250000 O\n0.126461 0.630987 0.680631 O\n0.144255 0.855745 0.750000 O\n0.115565 0.830779 0.013767 O\n0.621110 0.906928 0.111126 O\n0.407355 0.089019 0.144804 O\n0.378890 0.093072 0.888874 O\n0.643640 0.356360 0.750000 O\n0.392225 0.117225 0.619825 O\n0.117225 0.392225 0.119825 O\n0.882775 0.607775 0.880175 O\n0.340154 0.633573 0.545947 O\n0.873539 0.369013 0.319369 O\n0.884435 0.169221 0.986233 O\n0.910981 0.592645 0.355196 O\n0.093072 0.378890 0.388874 O\n0.369013 0.873539 0.819369 O\n0.592645 0.910981 0.855196 O\n0.633573 0.340154 0.045948 O\n0.630987 0.126461 0.180631 O\n0.830779 0.115565 0.513767 O\n0.659846 0.366427 0.454053 O\n0.366427 0.659846 0.954053 O\n0.133024 0.866976 0.250000 O\n0.607775 0.882775 0.380175 O\n0.473454 0.177140 0.330332 O\n",
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"elements": [
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],
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