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{
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{
"id": "mp-1218465",
"created_at": "2022-09-04T14:47:17.894973Z",
"structure_string": "Sr1 Ca3 Ru4 O12\n1.0\n7.792950 0.000000 0.000000\n0.000000 5.473169 0.000000\n0.000000 0.007900 5.609544\nSr Ca Ru O\n1 3 4 12\ndirect\n0.500000 0.490292 0.544095 Sr\n0.500000 0.011800 0.050424 Ca\n0.000000 0.511355 0.447377 Ca\n0.000000 0.989661 0.949488 Ca\n0.247445 0.000320 0.500071 Ru\n0.752194 0.499611 0.999856 Ru\n0.752555 0.000320 0.500071 Ru\n0.247806 0.499611 0.999856 Ru\n0.294282 0.195455 0.800952 O\n0.712399 0.292347 0.288453 O\n0.799553 0.798592 0.203612 O\n0.199643 0.699665 0.703647 O\n0.200447 0.798592 0.203612 O\n0.800357 0.699665 0.703647 O\n0.705718 0.195455 0.800952 O\n0.287601 0.292347 0.288453 O\n0.500000 0.591832 0.989508 O\n0.500000 0.932288 0.471819 O\n0.000000 0.408755 0.025544 O\n0.000000 0.092036 0.528563 O\n",
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"density": 5.5809139570932915,
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"volume": 239.25901315911003,
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"formula_full": "Sr1 Ca3 Ru4 O12",
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"spacegroup": 6
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{
"id": "mp-1366540",
"created_at": "2022-09-04T14:47:17.897298Z",
"structure_string": "Ca4 Ta2 Mo2 O12\n1.0\n7.958917 0.000000 0.000000\n0.000000 5.574518 0.000000\n0.000000 0.037223 5.751767\nCa Ta Mo O\n4 2 2 12\ndirect\n0.750000 0.990199 0.043815 Ca\n0.750000 0.509587 0.562092 Ca\n0.250000 0.490413 0.437908 Ca\n0.250000 0.009801 0.956185 Ca\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.447640 0.186830 0.214185 O\n0.549696 0.710346 0.311723 O\n0.552360 0.813170 0.785815 O\n0.049696 0.289654 0.688277 O\n0.250000 0.906948 0.533135 O\n0.450304 0.289654 0.688277 O\n0.950304 0.710346 0.311723 O\n0.052360 0.186830 0.214185 O\n0.750000 0.382036 0.951659 O\n0.947640 0.813170 0.785815 O\n0.250000 0.617964 0.048341 O\n0.750000 0.093052 0.466865 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Mo-O-Ta",
"density": 5.895943697073266,
"density_atomic": 0.07837316997305446,
"volume": 255.18937165456256,
"volume_molar": 7.68393158279865,
"formula_full": "Ca4 Ta2 Mo2 O12",
"formula_reduced": "Ca2TaMoO6",
"formula_anonymous": "ABC2D6",
"energy": -174.49830853999998,
"energy_per_atom": -8.724915427,
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"band_gap": 1.4283,
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"is_magnetic": true,
"total_magnetization": 6.0035494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.033000Z",
"spacegroup": 11
},
{
"id": "mp-757009",
"created_at": "2022-09-04T14:47:17.900865Z",
"structure_string": "Li4 Cr2 Co4 O12\n1.0\n2.462945 -4.295359 0.000000\n2.462945 4.295359 0.000000\n0.000000 0.000000 9.977157\nLi Cr Co O\n4 2 4 12\ndirect\n0.664121 0.164121 0.250000 Li\n0.835879 0.335879 0.750000 Li\n0.164121 0.664121 0.250000 Li\n0.335879 0.835879 0.750000 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.833975 0.166025 0.500000 Co\n0.333975 0.666025 0.000000 Co\n0.666025 0.333975 0.000000 Co\n0.166025 0.833975 0.500000 Co\n0.668997 0.668997 0.096663 O\n0.831003 0.831003 0.596663 O\n0.168997 0.168997 0.403337 O\n0.495647 0.838691 0.396238 O\n0.331003 0.331003 0.903337 O\n0.661309 0.004353 0.896238 O\n0.995647 0.338691 0.103762 O\n0.161309 0.504353 0.603762 O\n0.504353 0.161309 0.603762 O\n0.838691 0.495647 0.396238 O\n0.004353 0.661309 0.896238 O\n0.338691 0.995647 0.103762 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.400925961298576,
"density_atomic": 0.10421535151575777,
"volume": 211.1013366075296,
"volume_molar": 5.778554380339473,
"formula_full": "Li4 Cr2 Co4 O12",
"formula_reduced": "Li2Cr(CoO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -153.82687539,
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"updated_at": "2021-11-28T01:38:05.549000Z",
"spacegroup": 64
},
{
"id": "mp-733455",
"created_at": "2022-09-04T14:47:17.907377Z",
"structure_string": "Li12 H24 Rh4\n1.0\n4.748096 0.000000 0.000000\n0.000000 8.453644 0.000000\n0.000000 0.000000 8.547108\nLi H Rh\n12 24 4\ndirect\n0.250000 0.545429 0.875129 Li\n0.250000 0.045429 0.624871 Li\n0.750000 0.454571 0.124871 Li\n0.750000 0.954571 0.375129 Li\n0.250000 0.897451 0.982208 Li\n0.250000 0.397451 0.517792 Li\n0.750000 0.102549 0.017792 Li\n0.750000 0.602549 0.482208 Li\n0.250000 0.718148 0.256519 Li\n0.250000 0.218148 0.243481 Li\n0.750000 0.281852 0.743481 Li\n0.750000 0.781852 0.756519 Li\n0.501059 0.846924 0.538445 H\n0.998941 0.346924 0.961555 H\n0.001059 0.153076 0.461555 H\n0.498941 0.653076 0.038445 H\n0.498941 0.153076 0.461555 H\n0.001059 0.653076 0.038445 H\n0.998941 0.846924 0.538445 H\n0.501059 0.346924 0.961555 H\n0.494179 0.608940 0.683372 H\n0.005821 0.108940 0.816628 H\n0.994179 0.391060 0.316628 H\n0.505821 0.891060 0.183372 H\n0.505821 0.391060 0.316628 H\n0.994179 0.891060 0.183372 H\n0.005821 0.608940 0.683372 H\n0.494179 0.108940 0.816628 H\n0.250000 0.613880 0.447749 H\n0.250000 0.113880 0.052251 H\n0.750000 0.386120 0.552251 H\n0.750000 0.886120 0.947749 H\n0.250000 0.837299 0.765611 H\n0.250000 0.337299 0.734389 H\n0.750000 0.162701 0.234389 H\n0.750000 0.662701 0.265611 H\n0.250000 0.727279 0.607532 Rh\n0.250000 0.227279 0.892468 Rh\n0.750000 0.272721 0.392468 Rh\n0.750000 0.772721 0.107532 Rh\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"H",
"Rh"
],
"chemical_system": "H-Li-Rh",
"density": 2.5125881292375314,
"density_atomic": 0.11659430918042786,
"volume": 343.0699172298421,
"volume_molar": 5.165038330199145,
"formula_full": "Li12 H24 Rh4",
"formula_reduced": "Li3H6Rh",
"formula_anonymous": "AB3C6",
"energy": -154.15923721,
"energy_per_atom": -3.8539809302499997,
"energy_above_hull": null,
"is_stable": null,
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"total_magnetization": 3.36e-05,
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"updated_at": "2021-11-28T01:38:02.955000Z",
"spacegroup": 62
},
{
"id": "mp-1371062",
"created_at": "2022-09-04T14:47:17.909426Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n-5.131494 0.000000 0.000000\n2.454759 7.266192 0.000000\n-0.842903 -3.727141 -6.738650\nLi Mn Co O\n8 2 4 14\ndirect\n0.501274 0.929226 0.853301 Li\n0.493472 0.788500 0.564528 Li\n0.506528 0.211500 0.435472 Li\n0.498726 0.070774 0.146699 Li\n0.500000 0.500000 0.000000 Li\n0.507888 0.366371 0.703216 Li\n0.492112 0.633629 0.296784 Li\n0.000000 0.500000 0.500000 Li\n0.005801 0.784108 0.074604 Mn\n0.994199 0.215892 0.925396 Mn\n0.004516 0.646221 0.777782 Co\n0.995484 0.353779 0.222218 Co\n0.007747 0.086919 0.632780 Co\n0.992253 0.913081 0.367220 Co\n0.780433 0.934377 0.098607 O\n0.789526 0.787821 0.829823 O\n0.772867 0.209260 0.698322 O\n0.761742 0.075772 0.398491 O\n0.776387 0.511540 0.231760 O\n0.770339 0.350972 0.962826 O\n0.758264 0.660658 0.531739 O\n0.238258 0.924228 0.601509 O\n0.227133 0.790740 0.301678 O\n0.210474 0.212179 0.170177 O\n0.219567 0.065623 0.901393 O\n0.223613 0.488460 0.768239 O\n0.241736 0.339342 0.468261 O\n0.229661 0.649028 0.037174 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1313765573724845,
"density_atomic": 0.1114382892768359,
"volume": 251.26013851883687,
"volume_molar": 5.404014005491192,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -127.24395963,
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"updated_at": "2021-11-28T01:38:02.773000Z",
"spacegroup": 2
},
{
"id": "mp-1247358",
"created_at": "2022-09-04T14:47:17.918076Z",
"structure_string": "Li12 Zr4 N8\n1.0\n6.110417 0.000000 0.002900\n0.000000 10.885454 0.000000\n-2.933740 0.000000 5.372595\nLi Zr N\n12 4 8\ndirect\n0.229206 0.063638 0.046234 Li\n0.770794 0.563638 0.453766 Li\n0.770794 0.936362 0.953766 Li\n0.229206 0.436362 0.546234 Li\n0.319595 0.524710 0.042650 Li\n0.680405 0.024710 0.457350 Li\n0.680405 0.475290 0.957350 Li\n0.319595 0.975290 0.542650 Li\n0.027998 0.299084 0.766074 Li\n0.972002 0.799084 0.733926 Li\n0.972002 0.700916 0.233926 Li\n0.027998 0.200916 0.266074 Li\n0.515656 0.203769 0.765974 Zr\n0.484344 0.703769 0.734026 Zr\n0.484344 0.796231 0.234026 Zr\n0.515656 0.296231 0.265974 Zr\n0.612068 0.853639 0.604290 N\n0.387932 0.353639 0.895710 N\n0.387932 0.146361 0.395710 N\n0.612068 0.646361 0.104290 N\n0.488758 0.553013 0.548291 N\n0.511242 0.053013 0.951709 N\n0.511242 0.446987 0.451709 N\n0.488758 0.946987 0.048291 N\n",
"nsites": 24,
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"elements": [
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"Zr",
"N"
],
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"density": 2.6026179157820994,
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"formula_full": "Li12 Zr4 N8",
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{
"id": "mp-1225463",
"created_at": "2022-09-04T14:47:17.919949Z",
"structure_string": "Dy2 As7 Rh12\n1.0\n4.987891 -8.639281 0.000000\n4.987891 8.639281 0.000000\n0.000000 0.000000 3.924718\nDy As Rh\n2 7 12\ndirect\n0.333333 0.666667 0.748873 Dy\n0.666667 0.333333 0.250668 Dy\n0.000000 0.000000 0.585721 As\n0.879578 0.592962 0.751936 As\n0.407038 0.286616 0.751936 As\n0.713384 0.120422 0.751936 As\n0.117041 0.405010 0.249726 As\n0.594990 0.712031 0.249726 As\n0.287969 0.882959 0.249726 As\n0.617665 0.551986 0.751224 Rh\n0.448014 0.065679 0.751224 Rh\n0.934321 0.382335 0.751224 Rh\n0.382126 0.448695 0.250797 Rh\n0.551305 0.933431 0.250797 Rh\n0.066569 0.617874 0.250797 Rh\n0.115574 0.846564 0.752021 Rh\n0.153436 0.269010 0.752021 Rh\n0.730990 0.884426 0.752021 Rh\n0.886528 0.145654 0.250635 Rh\n0.854346 0.740874 0.250635 Rh\n0.259126 0.113472 0.250635 Rh\n",
"nsites": 21,
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"formula_full": "Dy2 As7 Rh12",
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"formula_anonymous": "A2B7C12",
"energy": -144.70125419,
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"updated_at": "2021-11-28T01:38:02.110000Z",
"spacegroup": 143
},
{
"id": "mp-1219142",
"created_at": "2022-09-04T14:47:17.926715Z",
"structure_string": "Sc6 Ga10 Ni2\n1.0\n0.000000 0.000000 -6.815754\n-3.973572 5.876606 -3.407877\n3.975319 5.877809 3.407877\nSc Ga Ni\n6 10 2\ndirect\n0.430801 0.467650 0.955366 Sc\n0.943085 0.532350 0.044634 Sc\n0.781312 0.270548 0.731571 Sc\n0.320289 0.729452 0.268429 Sc\n0.419991 0.050762 0.544283 Sc\n0.926470 0.949238 0.455717 Sc\n0.210162 0.263187 0.751129 Ga\n0.722220 0.736813 0.248871 Ga\n0.364257 0.127522 0.143780 Ga\n0.347999 0.872478 0.856220 Ga\n0.814063 0.638519 0.626045 Ga\n0.826537 0.361481 0.373955 Ga\n0.972824 0.839169 0.835493 Ga\n0.976499 0.160831 0.164507 Ga\n0.237069 0.500000 0.500000 Ga\n0.726212 0.000000 0.000000 Ga\n0.468807 0.330185 0.335587 Ni\n0.463405 0.669815 0.664413 Ni\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.654940347564214,
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"volume": 318.4134931481738,
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"formula_full": "Sc6 Ga10 Ni2",
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"energy": -89.39327162000001,
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{
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{
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"structure_string": "Rb6 Al2 Sb6 O21\n1.0\n2.851991 15.751731 0.000000\n-2.851991 15.751731 0.000000\n0.000000 0.017416 8.456358\nRb Al Sb O\n6 2 6 21\ndirect\n0.783111 0.783111 0.396844 Rb\n0.105121 0.105121 0.392620 Rb\n0.448872 0.448872 0.378158 Rb\n0.216889 0.216889 0.603156 Rb\n0.551128 0.551128 0.621842 Rb\n0.894879 0.894879 0.607380 Rb\n0.333875 0.333875 0.801245 Al\n0.666125 0.666125 0.198755 Al\n0.223732 0.223732 0.158260 Sb\n0.558505 0.558505 0.138316 Sb\n0.886372 0.886372 0.128625 Sb\n0.776268 0.776268 0.841740 Sb\n0.113628 0.113628 0.871375 Sb\n0.441495 0.441495 0.861684 Sb\n0.556119 0.057846 0.729496 O\n0.921137 0.345675 0.701434 O\n0.247393 0.693105 0.723348 O\n0.942154 0.443881 0.270504 O\n0.306895 0.752607 0.276652 O\n0.654325 0.078863 0.298566 O\n0.057846 0.556119 0.729496 O\n0.345675 0.921137 0.701434 O\n0.693105 0.247393 0.723348 O\n0.726724 0.726724 0.710526 O\n0.062565 0.062565 0.735031 O\n0.387717 0.387717 0.737382 O\n0.443881 0.942154 0.270504 O\n0.752607 0.306895 0.276652 O\n0.078863 0.654325 0.298566 O\n0.343628 0.343628 0.009663 O\n0.656372 0.656372 0.990337 O\n0.000000 0.000000 0.000000 O\n0.273276 0.273276 0.289474 O\n0.612283 0.612283 0.262618 O\n0.937435 0.937435 0.264969 O\n",
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{
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"structure_string": "K2 Tm2 Be2 F12\n1.0\n0.000000 -5.766578 0.000000\n-5.890836 0.000000 2.513749\n0.003492 0.000000 -7.033652\nK Tm Be F\n2 2 2 12\ndirect\n0.750000 0.071369 0.203442 K\n0.250000 0.928631 0.796558 K\n0.750000 0.389741 0.821349 Tm\n0.250000 0.610259 0.178651 Tm\n0.750000 0.766432 0.535821 Be\n0.250000 0.233568 0.464179 Be\n0.968120 0.765828 0.402860 F\n0.031880 0.234172 0.597140 F\n0.468120 0.234172 0.597140 F\n0.531880 0.765828 0.402860 F\n0.750000 0.558425 0.594342 F\n0.250000 0.441575 0.405658 F\n0.998814 0.676697 0.965783 F\n0.001186 0.323303 0.034217 F\n0.498814 0.323303 0.034217 F\n0.501186 0.676697 0.965783 F\n0.750000 0.989959 0.738080 F\n0.250000 0.010041 0.261920 F\n",
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}