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{
"id": "mp-1218591",
"created_at": "2022-09-04T14:40:24.296888Z",
"structure_string": "Sr4 Pr1 Mn5 O15\n1.0\n2.746459 8.248014 0.000000\n-2.746459 8.248014 0.000000\n0.000000 1.836322 6.467842\nSr Pr Mn O\n4 1 5 15\ndirect\n0.100672 0.100672 0.099173 Sr\n0.700384 0.700384 0.700349 Sr\n0.299616 0.299616 0.299651 Sr\n0.899328 0.899328 0.900827 Sr\n0.500000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Mn\n0.299344 0.299344 0.801461 Mn\n0.899181 0.899181 0.399937 Mn\n0.100819 0.100819 0.600063 Mn\n0.700656 0.700656 0.198539 Mn\n0.304093 0.792759 0.792762 O\n0.110289 0.598707 0.597435 O\n0.695907 0.207241 0.207238 O\n0.889711 0.401293 0.402565 O\n0.500000 0.000000 0.000000 O\n0.402558 0.402558 0.890742 O\n0.200201 0.200201 0.698009 O\n0.799799 0.799799 0.301991 O\n0.000000 0.000000 0.500000 O\n0.597442 0.597442 0.109258 O\n0.207241 0.695907 0.207238 O\n0.000000 0.500000 0.000000 O\n0.598707 0.110289 0.597435 O\n0.792759 0.304093 0.792762 O\n0.401293 0.889711 0.402565 O\n",
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"volume": 293.0298801104615,
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"formula_full": "Sr4 Pr1 Mn5 O15",
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"energy": -195.7047387,
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{
"id": "mp-1228060",
"created_at": "2022-09-04T14:40:24.296213Z",
"structure_string": "Ba3 Sm1 B24\n1.0\n4.235452 0.000000 0.000000\n0.000000 4.235452 0.000000\n0.000000 0.000000 16.963516\nBa Sm B\n3 1 24\ndirect\n0.000000 0.000000 0.249789 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.750211 Ba\n0.000000 0.000000 0.000000 Sm\n0.202365 0.500000 0.120923 B\n0.204490 0.500000 0.374286 B\n0.204490 0.500000 0.625714 B\n0.202365 0.500000 0.879077 B\n0.500000 0.500000 0.196026 B\n0.500000 0.500000 0.448384 B\n0.500000 0.500000 0.700183 B\n0.500000 0.500000 0.951602 B\n0.500000 0.202365 0.120923 B\n0.500000 0.204490 0.374286 B\n0.500000 0.204490 0.625714 B\n0.500000 0.202365 0.879077 B\n0.500000 0.500000 0.048398 B\n0.500000 0.500000 0.299817 B\n0.500000 0.500000 0.551616 B\n0.500000 0.500000 0.803974 B\n0.500000 0.797635 0.120923 B\n0.500000 0.795510 0.374286 B\n0.500000 0.795510 0.625714 B\n0.500000 0.797635 0.879077 B\n0.797635 0.500000 0.120923 B\n0.795510 0.500000 0.374286 B\n0.795510 0.500000 0.625714 B\n0.797635 0.500000 0.879077 B\n",
"nsites": 28,
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"elements": [
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"Sm",
"B"
],
"chemical_system": "B-Ba-Sm",
"density": 4.4843807064603896,
"density_atomic": 0.09201161001232983,
"volume": 304.30942352000926,
"volume_molar": 6.544979225114109,
"formula_full": "Ba3 Sm1 B24",
"formula_reduced": "Ba3SmB24",
"formula_anonymous": "AB3C24",
"energy": -182.66125906,
"energy_per_atom": -6.5236163949999995,
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.754000Z",
"spacegroup": 123
},
{
"id": "mp-16260",
"created_at": "2022-09-04T14:40:24.291476Z",
"structure_string": "Ca1 Ge2 Pd2\n1.0\n-2.183455 2.183455 5.076817\n2.183455 -2.183455 5.076817\n2.183455 2.183455 -5.076817\nCa Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.375416 0.375416 0.000000 Ge\n0.624584 0.624584 0.000000 Ge\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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"Ge",
"Pd"
],
"chemical_system": "Ca-Ge-Pd",
"density": 6.829803047763602,
"density_atomic": 0.05164520581585427,
"volume": 96.8144074752642,
"volume_molar": 11.660599788240745,
"formula_full": "Ca1 Ge2 Pd2",
"formula_reduced": "Ca(GePd)2",
"formula_anonymous": "AB2C2",
"energy": -25.18518437,
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"band_gap": 0.0,
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"total_magnetization": 1.75e-05,
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"updated_at": "2021-11-28T01:35:04.973000Z",
"spacegroup": 139
},
{
"id": "mp-1290410",
"created_at": "2022-09-04T14:40:24.288856Z",
"structure_string": "Li10 Mn4 Fe6 O20\n1.0\n5.174807 0.143457 0.068555\n1.303869 7.547868 6.905177\n-1.658393 -2.735796 7.176018\nLi Mn Fe O\n10 4 6 20\ndirect\n0.252505 0.246578 0.252578 Li\n0.747585 0.750575 0.749987 Li\n0.773747 0.446884 0.961772 Li\n0.259156 0.951037 0.458963 Li\n0.734858 0.051327 0.537833 Li\n0.224014 0.555488 0.041998 Li\n0.235407 0.141248 0.624447 Li\n0.737939 0.647019 0.131417 Li\n0.267508 0.357470 0.870683 Li\n0.760192 0.852780 0.370055 Li\n0.248742 0.849516 0.843902 Mn\n0.248674 0.651245 0.657420 Mn\n0.748857 0.349206 0.343015 Mn\n0.762562 0.147099 0.161002 Mn\n0.250334 0.748853 0.251281 Fe\n0.745892 0.949571 0.940322 Fe\n0.750632 0.552808 0.557909 Fe\n0.749035 0.250620 0.749358 Fe\n0.242376 0.444669 0.447412 Fe\n0.259286 0.056885 0.049576 Fe\n0.036489 0.037151 0.807598 O\n0.476987 0.555669 0.304549 O\n0.462563 0.464960 0.689853 O\n0.000468 0.959974 0.187837 O\n0.983082 0.347579 0.578992 O\n0.466904 0.850889 0.084931 O\n0.518482 0.154403 0.922171 O\n0.024431 0.654385 0.416034 O\n0.986185 0.141415 0.383831 O\n0.465429 0.663679 0.879988 O\n0.546099 0.330741 0.118699 O\n0.031724 0.834836 0.624308 O\n0.998199 0.236580 0.010601 O\n0.466941 0.748992 0.497040 O\n0.500517 0.263252 0.490142 O\n0.026541 0.755160 0.003223 O\n0.986284 0.451710 0.213779 O\n0.484002 0.942694 0.713418 O\n0.522551 0.049609 0.282802 O\n0.016821 0.555444 0.789273 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.173615446003744,
"density_atomic": 0.10647558794022188,
"volume": 375.6729666753005,
"volume_molar": 5.6558887126136215,
"formula_full": "Li10 Mn4 Fe6 O20",
"formula_reduced": "Li5Mn2Fe3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -284.4986785,
"energy_per_atom": -7.112466962499999,
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"band_gap": 1.1117000000000004,
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"total_magnetization": 40.0009969,
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"updated_at": "2021-11-28T01:34:53.393000Z",
"spacegroup": 1
},
{
"id": "mp-1517069",
"created_at": "2022-09-04T14:40:24.287886Z",
"structure_string": "Ba1 Tb1 Nd1 Fe1 O6\n1.0\n0.000000 -4.141003 -4.141003\n4.141003 0.000000 -4.141003\n4.141003 -4.141003 0.000000\nBa Tb Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Fe\n0.764707 0.235293 0.235293 O\n0.235293 0.764707 0.764707 O\n0.764707 0.235293 0.764707 O\n0.235293 0.764707 0.235293 O\n0.764707 0.764707 0.235293 O\n0.235293 0.235293 0.764707 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Tb",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nd-O-Tb",
"density": 6.925807420664301,
"density_atomic": 0.0704130844344722,
"volume": 142.01905910408166,
"volume_molar": 8.552587645275395,
"formula_full": "Ba1 Tb1 Nd1 Fe1 O6",
"formula_reduced": "BaTbNdFeO6",
"formula_anonymous": "ABCDE6",
"energy": -77.62501456,
"energy_per_atom": -7.762501456,
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"updated_at": "2021-11-28T01:34:50.185000Z",
"spacegroup": 216
},
{
"id": "mp-698722",
"created_at": "2022-09-04T14:40:24.283467Z",
"structure_string": "Ca5 Yb3 Ti5 Mn3 O24\n1.0\n5.345029 0.000000 0.000000\n0.003782 5.450359 0.000000\n0.008440 0.036492 15.188233\nCa Yb Ti Mn O\n5 3 5 3 24\ndirect\n0.986112 0.040965 0.379628 Ca\n0.988944 0.046343 0.869691 Ca\n0.508735 0.543784 0.379964 Ca\n0.486847 0.457218 0.123490 Ca\n0.011590 0.957237 0.124061 Ca\n0.512521 0.550635 0.869368 Yb\n0.490890 0.446415 0.626970 Yb\n0.012846 0.948537 0.626722 Yb\n0.997585 0.501400 0.996416 Ti\n0.994631 0.499630 0.250856 Ti\n0.998460 0.496389 0.503500 Ti\n0.496890 0.999010 0.251634 Ti\n0.500817 0.001588 0.997063 Ti\n0.999020 0.499885 0.749058 Mn\n0.496442 0.997495 0.747343 Mn\n0.496483 0.996706 0.504225 Mn\n0.920474 0.521424 0.123880 O\n0.921706 0.517770 0.627866 O\n0.791983 0.791271 0.272621 O\n0.785486 0.787658 0.483790 O\n0.789674 0.786152 0.770215 O\n0.789736 0.790757 0.975187 O\n0.708845 0.290314 0.770139 O\n0.709473 0.291685 0.272716 O\n0.708953 0.283949 0.484090 O\n0.707008 0.294595 0.975155 O\n0.580458 0.021223 0.124032 O\n0.589967 0.021755 0.626114 O\n0.421898 0.980254 0.870058 O\n0.420652 0.981690 0.379326 O\n0.291943 0.711623 0.017063 O\n0.291763 0.712255 0.229916 O\n0.290862 0.714760 0.525508 O\n0.291943 0.710437 0.725563 O\n0.208716 0.211528 0.018187 O\n0.210120 0.211511 0.229469 O\n0.216067 0.209405 0.525846 O\n0.212281 0.211274 0.724510 O\n0.077537 0.480670 0.378022 O\n0.083642 0.482803 0.870737 O\n",
"nsites": 40,
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"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O-Ti-Yb",
"density": 5.65803574827191,
"density_atomic": 0.0904019015142329,
"volume": 442.46856902343353,
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"formula_full": "Ca5 Yb3 Ti5 Mn3 O24",
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"energy": -329.64955998999994,
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"spacegroup": 1
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{
"id": "mp-1183950",
"created_at": "2022-09-04T14:40:24.283298Z",
"structure_string": "Cs8 Hg4 Br16\n1.0\n7.942222 0.000000 0.000000\n0.000000 10.922590 0.000000\n0.000000 8.056885 14.593951\nCs Hg Br\n8 4 16\ndirect\n0.254475 0.437364 0.401944 Cs\n0.754475 0.562636 0.098056 Cs\n0.745525 0.562636 0.598056 Cs\n0.245525 0.437364 0.901944 Cs\n0.246315 0.935755 0.159320 Cs\n0.746315 0.064245 0.340680 Cs\n0.753685 0.064245 0.840680 Cs\n0.253685 0.935755 0.659320 Cs\n0.256799 0.805439 0.954377 Hg\n0.756799 0.194561 0.545623 Hg\n0.743201 0.194561 0.045623 Hg\n0.243201 0.805439 0.454377 Hg\n0.993908 0.750693 0.875614 Br\n0.493908 0.249307 0.624386 Br\n0.006092 0.249307 0.124386 Br\n0.506092 0.750693 0.375614 Br\n0.515374 0.745696 0.876507 Br\n0.015374 0.254304 0.623493 Br\n0.484626 0.254304 0.123493 Br\n0.984626 0.745696 0.376507 Br\n0.249327 0.620200 0.133586 Br\n0.749327 0.379800 0.366414 Br\n0.750673 0.379800 0.866414 Br\n0.250673 0.620200 0.633586 Br\n0.258362 0.074717 0.909202 Br\n0.758362 0.925283 0.590798 Br\n0.741638 0.925283 0.090798 Br\n0.241638 0.074717 0.409202 Br\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.123826991056265,
"density_atomic": 0.0221165556987188,
"volume": 1266.0199165470428,
"volume_molar": 27.229107651463377,
"formula_full": "Cs8 Hg4 Br16",
"formula_reduced": "Cs2HgBr4",
"formula_anonymous": "AB2C4",
"energy": -78.5679562,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:52.270000Z",
"spacegroup": 14
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{
"id": "mp-1029407",
"created_at": "2022-09-04T14:40:24.279720Z",
"structure_string": "Na2 Cr2 N4\n1.0\n-2.555499 2.555499 4.161329\n2.555499 -2.555499 4.161329\n2.555499 2.555499 -4.161329\nNa Cr N\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.008376 0.625000 0.883376 N\n0.741624 0.125000 0.116624 N\n0.875000 0.991624 0.616624 N\n0.375000 0.258376 0.383376 N\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cr-N-Na",
"density": 3.1468044940646607,
"density_atomic": 0.07359469536619942,
"volume": 108.70348685041559,
"volume_molar": 8.182846236450146,
"formula_full": "Na2 Cr2 N4",
"formula_reduced": "NaCrN2",
"formula_anonymous": "ABC2",
"energy": -59.894651710000005,
"energy_per_atom": -7.486831463750001,
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"updated_at": "2021-11-28T01:34:53.167000Z",
"spacegroup": 122
},
{
"id": "mp-1522875",
"created_at": "2022-09-04T14:40:24.277440Z",
"structure_string": "Ca1 Eu1 In1 Sb1 O6\n1.0\n0.000000 -4.136434 -4.136434\n4.136434 0.000000 -4.136434\n4.136434 -4.136434 0.000000\nCa Eu In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.000000 -0.000000 -0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.740833 0.259167 0.259167 O\n0.259167 0.740833 0.740833 O\n0.740833 0.259167 0.740833 O\n0.259167 0.740833 0.259167 O\n0.740833 0.740833 0.259167 O\n0.259167 0.259167 0.740833 O\n",
"nsites": 10,
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"elements": [
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"In",
"Sb",
"O"
],
"chemical_system": "Ca-Eu-In-O-Sb",
"density": 6.154356745149871,
"density_atomic": 0.07064667177647505,
"volume": 141.54948490199004,
"volume_molar": 8.52430922585279,
"formula_full": "Ca1 Eu1 In1 Sb1 O6",
"formula_reduced": "CaEuInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -73.34262844,
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{
"id": "mp-1102516",
"created_at": "2022-09-04T14:40:24.277064Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n2.210615 -8.978438 0.000000\n2.210615 8.978438 0.000000\n0.000000 0.000000 9.607741\nK Hg Br O\n2 2 6 2\ndirect\n0.261878 0.738122 0.856423 K\n0.738122 0.261878 0.356423 K\n0.996198 0.003802 0.717828 Hg\n0.003802 0.996198 0.217828 Hg\n0.113898 0.886102 0.524076 Br\n0.886102 0.113898 0.024076 Br\n0.858114 0.141886 0.641116 Br\n0.141886 0.858114 0.141116 Br\n0.458974 0.541026 0.367727 Br\n0.541026 0.458974 0.867727 Br\n0.211156 0.788844 0.570830 O\n0.788844 0.211156 0.070830 O\n",
"nsites": 12,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Hg-K-O",
"density": 4.313895783312154,
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"volume": 381.3863833308994,
"volume_molar": 19.139687369716615,
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