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{
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"results": [
{
"id": "mp-770640",
"created_at": "2022-09-04T14:47:14.944235Z",
"structure_string": "Li4 Mn3 Nb1 V2 P6 O24\n1.0\n8.624186 0.000000 0.000000\n3.900519 7.746250 0.000000\n3.887341 2.427191 7.373599\nLi Mn Nb V P O\n4 3 1 2 6 24\ndirect\n0.252344 0.644574 0.851614 Li\n0.707118 0.356192 0.151954 Li\n0.360799 0.147562 0.708239 Li\n0.148140 0.706921 0.360120 Li\n0.652755 0.651423 0.645836 Mn\n0.847592 0.850013 0.847797 Mn\n0.342845 0.339409 0.343826 Mn\n0.151772 0.151578 0.154807 Nb\n0.992690 0.000807 0.998297 V\n0.504110 0.499454 0.497011 V\n0.940586 0.564266 0.254816 P\n0.564355 0.251583 0.941803 P\n0.252447 0.941143 0.565021 P\n0.751780 0.055544 0.446322 P\n0.436771 0.748204 0.052247 P\n0.065026 0.449686 0.754262 P\n0.533893 0.320101 0.091461 O\n0.323028 0.088502 0.535319 O\n0.087903 0.530835 0.329856 O\n0.940455 0.741190 0.092548 O\n0.998758 0.396978 0.186720 O\n0.752392 0.568341 0.396884 O\n0.749093 0.101733 0.920827 O\n0.546851 0.406836 0.762638 O\n0.828273 0.017215 0.590635 O\n0.394065 0.749364 0.573310 O\n0.901361 0.089022 0.245848 O\n0.593417 0.816827 0.995646 O\n0.399721 0.176988 0.002458 O\n0.104294 0.919575 0.753214 O\n0.599150 0.247219 0.427059 O\n0.183286 0.994306 0.401955 O\n0.427161 0.597269 0.243212 O\n0.241054 0.902165 0.091261 O\n0.251921 0.422584 0.598034 O\n0.052702 0.590143 0.822761 O\n0.087566 0.250267 0.903950 O\n0.899300 0.495464 0.703791 O\n0.691658 0.903949 0.473167 O\n0.441574 0.691766 0.906472 O\n",
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],
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"volume": 492.5940244722131,
"volume_molar": 7.41617638226638,
"formula_full": "Li4 Mn3 Nb1 V2 P6 O24",
"formula_reduced": "Li4Mn3NbV2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -317.70265044,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:05.272000Z",
"spacegroup": 1
},
{
"id": "mp-1182298",
"created_at": "2022-09-04T14:40:33.312865Z",
"structure_string": "Ba2 Na2 Sc2 B4 O12\n1.0\n11.729518 -2.646282 0.000000\n11.729518 2.646282 0.000000\n11.132493 0.000000 4.544446\nBa Na Sc B O\n2 2 2 4 12\ndirect\n0.896831 0.896831 0.896831 Ba\n0.103169 0.103169 0.103169 Ba\n0.620663 0.620663 0.620663 Na\n0.379337 0.379337 0.379337 Na\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.295795 0.295795 0.295795 B\n0.704205 0.704205 0.704205 B\n0.202950 0.202950 0.202950 B\n0.797050 0.797050 0.797050 B\n0.182055 0.109374 0.596375 O\n0.596375 0.182055 0.109374 O\n0.109374 0.596375 0.182055 O\n0.817945 0.890626 0.403625 O\n0.403625 0.817945 0.890626 O\n0.890626 0.403625 0.817945 O\n0.353953 0.354463 0.901990 O\n0.901990 0.353953 0.354463 O\n0.354463 0.901990 0.353953 O\n0.646047 0.645537 0.098010 O\n0.098010 0.646047 0.645537 O\n0.645537 0.098010 0.646047 O\n",
"nsites": 22,
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"elements": [
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"Na",
"Sc",
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],
"chemical_system": "B-Ba-Na-O-Sc",
"density": 3.801087882665629,
"density_atomic": 0.0779821938917651,
"volume": 282.11568438988473,
"volume_molar": 7.7224561909073675,
"formula_full": "Ba2 Na2 Sc2 B4 O12",
"formula_reduced": "BaNaSc(BO3)2",
"formula_anonymous": "ABCD2E6",
"energy": -174.73678991,
"energy_per_atom": -7.942581359545454,
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"band_gap": 3.8128,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.564000Z",
"spacegroup": 148
},
{
"id": "mp-769074",
"created_at": "2022-09-04T14:40:30.685373Z",
"structure_string": "Na2 Li1 Ti3 Al1 P6 O24\n1.0\n8.564624 0.000000 0.000000\n4.256656 7.444542 0.000000\n4.238534 2.455981 7.281927\nNa Li Ti Al P O\n2 1 3 1 6 24\ndirect\n0.989354 0.997711 0.998546 Na\n0.503170 0.512023 0.497080 Na\n0.346076 0.152269 0.743825 Li\n0.352553 0.360789 0.938633 Ti\n0.856744 0.857780 0.428955 Ti\n0.642468 0.646979 0.068657 Ti\n0.139539 0.147051 0.562893 Al\n0.457418 0.758449 0.747213 P\n0.754388 0.039515 0.747532 P\n0.033549 0.461726 0.748048 P\n0.962138 0.531882 0.257236 P\n0.248574 0.966734 0.251715 P\n0.529791 0.250346 0.260918 P\n0.279778 0.939620 0.735462 O\n0.428380 0.586847 0.762163 O\n0.629971 0.787825 0.575452 O\n0.717701 0.869358 0.921891 O\n0.924033 0.068588 0.732308 O\n0.570232 0.217563 0.759148 O\n0.864430 0.495856 0.920765 O\n0.223493 0.429477 0.760750 O\n0.996460 0.365048 0.426234 O\n0.940287 0.719549 0.262159 O\n0.492266 0.720876 0.921608 O\n0.214898 0.002759 0.420632 O\n0.785129 0.004566 0.576275 O\n0.495079 0.287402 0.085302 O\n0.067572 0.273868 0.734343 O\n0.002032 0.633469 0.577254 O\n0.778861 0.558832 0.238924 O\n0.130388 0.501971 0.079266 O\n0.422364 0.782117 0.237404 O\n0.076614 0.941080 0.261710 O\n0.286704 0.130764 0.069491 O\n0.364858 0.213830 0.436017 O\n0.556798 0.425316 0.240885 O\n0.716909 0.079162 0.263308 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"Li",
"Ti",
"Al",
"P",
"O"
],
"chemical_system": "Al-Li-Na-O-P-Ti",
"density": 2.837337852838005,
"density_atomic": 0.07969097075479492,
"volume": 464.29350338631366,
"volume_molar": 7.5568671117457225,
"formula_full": "Na2 Li1 Ti3 Al1 P6 O24",
"formula_reduced": "Na2LiTi3Al(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -293.87947552,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.823000Z",
"spacegroup": 1
},
{
"id": "mp-758479",
"created_at": "2022-09-04T14:46:37.322072Z",
"structure_string": "Li4 P8 W4 O32\n1.0\n8.065843 0.000000 0.000000\n0.000000 4.984297 0.000000\n0.000000 1.614957 16.097624\nLi P W O\n4 8 4 32\ndirect\n0.836623 0.625581 0.472910 Li\n0.336623 0.374419 0.027090 Li\n0.663377 0.625581 0.972910 Li\n0.163377 0.374419 0.527090 Li\n0.629304 0.875608 0.245382 P\n0.194003 0.846256 0.418626 P\n0.694003 0.153744 0.081374 P\n0.129304 0.124392 0.254618 P\n0.870696 0.875608 0.745382 P\n0.305997 0.846256 0.918626 P\n0.805997 0.153744 0.581374 P\n0.370696 0.124392 0.754618 P\n0.037797 0.353613 0.856856 W\n0.537797 0.646387 0.643144 W\n0.462203 0.353613 0.356856 W\n0.962203 0.646387 0.143144 W\n0.723699 0.404092 0.611866 O\n0.491574 0.360987 0.741361 O\n0.807705 0.782122 0.236470 O\n0.381587 0.534994 0.577866 O\n0.881587 0.465006 0.922134 O\n0.080264 0.758256 0.489385 O\n0.823874 0.934035 0.065667 O\n0.118317 0.930133 0.187776 O\n0.991574 0.639013 0.758639 O\n0.223699 0.595908 0.888134 O\n0.575556 0.027240 0.156710 O\n0.075556 0.972760 0.343290 O\n0.618317 0.069867 0.312224 O\n0.692295 0.782122 0.736470 O\n0.323874 0.065965 0.434333 O\n0.580264 0.241744 0.010615 O\n0.419736 0.758256 0.989385 O\n0.676126 0.934035 0.565667 O\n0.307705 0.217878 0.263530 O\n0.381683 0.930133 0.687776 O\n0.924444 0.027240 0.656710 O\n0.424444 0.972760 0.843290 O\n0.776301 0.404092 0.111866 O\n0.008426 0.360987 0.241361 O\n0.881683 0.069867 0.812224 O\n0.176126 0.065965 0.934333 O\n0.919736 0.241744 0.510615 O\n0.118413 0.534994 0.077866 O\n0.618413 0.465006 0.422134 O\n0.192295 0.217878 0.763530 O\n0.508426 0.639013 0.258639 O\n0.276301 0.595908 0.388134 O\n",
"nsites": 48,
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"elements": [
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"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 3.907541259130661,
"density_atomic": 0.07416957340790631,
"volume": 647.1656475090809,
"volume_molar": 8.119422134033812,
"formula_full": "Li4 P8 W4 O32",
"formula_reduced": "LiP2WO8",
"formula_anonymous": "ABC2D8",
"energy": -381.25023104,
"energy_per_atom": -7.942713146666667,
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"updated_at": "2021-11-28T01:37:38.537000Z",
"spacegroup": 14
},
{
"id": "mp-6732",
"created_at": "2022-09-04T14:43:04.626947Z",
"structure_string": "La4 Mg2 Ir2 O12\n1.0\n5.717538 0.000000 0.000000\n0.000000 5.598411 0.000000\n0.000000 5.588133 7.963727\nLa Mg Ir O\n4 2 2 12\ndirect\n0.548562 0.738263 0.750782 La\n0.048562 0.261737 0.749218 La\n0.951438 0.738263 0.250782 La\n0.451438 0.261737 0.249218 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.522922 0.839100 0.248104 O\n0.022922 0.160900 0.251896 O\n0.477078 0.160900 0.751896 O\n0.977078 0.839100 0.748104 O\n0.794263 0.661208 0.547019 O\n0.294263 0.338792 0.952981 O\n0.205737 0.338792 0.452981 O\n0.705737 0.661208 0.047019 O\n0.210995 0.750707 0.047182 O\n0.710995 0.249293 0.452818 O\n0.789005 0.249293 0.952818 O\n0.289005 0.750707 0.547182 O\n",
"nsites": 20,
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],
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"density": 7.691007941857725,
"density_atomic": 0.07845846257302924,
"volume": 254.91195397034417,
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"formula_full": "La4 Mg2 Ir2 O12",
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"energy": -158.85538281,
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"updated_at": "2021-11-28T01:36:04.352000Z",
"spacegroup": 14
},
{
"id": "mp-1229033",
"created_at": "2022-09-04T14:39:21.309768Z",
"structure_string": "Al1 Si2 O6\n1.0\n-2.556675 -4.428290 0.000000\n-2.713882 4.519053 0.000000\n0.000000 0.000000 -5.828554\nAl Si O\n1 2 6\ndirect\n0.500000 0.000000 0.666667 Al\n0.500000 0.500000 0.002319 Si\n0.000000 0.500000 0.331014 Si\n0.785634 0.571267 0.166667 O\n0.800314 0.220474 0.488895 O\n0.420161 0.220474 0.844438 O\n0.214366 0.428733 0.166667 O\n0.199686 0.779526 0.488895 O\n0.579839 0.779526 0.844438 O\n",
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"elements": [
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"volume": 137.38838048095275,
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"formula_full": "Al1 Si2 O6",
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},
{
"id": "mp-684265",
"created_at": "2022-09-04T14:47:20.976387Z",
"structure_string": "Mg4 Al8 Si10 O36\n1.0\n-9.449961 0.000000 0.000000\n0.010035 9.835780 0.000000\n-0.004159 -4.876196 -8.619453\nMg Al Si O\n4 8 10 36\ndirect\n0.752490 0.330557 0.662519 Mg\n0.247580 0.332018 0.665651 Mg\n0.751664 0.667284 0.329004 Mg\n0.247516 0.665869 0.324497 Mg\n0.249386 0.502962 0.002567 Al\n0.248653 0.498851 0.497490 Al\n0.751696 0.498309 0.497022 Al\n0.749077 0.998373 0.495969 Al\n0.250804 0.998618 0.496969 Al\n0.001251 0.363668 0.103148 Al\n0.999944 0.887671 0.263248 Al\n0.499273 0.741757 0.104492 Al\n0.500078 0.268337 0.899046 Si\n0.999748 0.102951 0.729348 Si\n0.999836 0.624939 0.890657 Si\n0.500241 0.626638 0.730425 Si\n0.500671 0.113598 0.378330 Si\n0.999147 0.732254 0.624496 Si\n0.999245 0.266128 0.378777 Si\n0.501014 0.897981 0.632756 Si\n0.500274 0.375083 0.266696 Si\n0.750477 0.501638 0.001812 Si\n0.999186 0.217559 0.911201 O\n0.507019 0.081462 0.776435 O\n0.648186 0.351893 0.875769 O\n0.362093 0.347577 0.863979 O\n0.850509 0.515245 0.867897 O\n0.138039 0.508761 0.856190 O\n0.857334 0.134832 0.650547 O\n0.142113 0.134332 0.650663 O\n0.500659 0.693261 0.911758 O\n0.993109 0.684644 0.762524 O\n0.640002 0.145730 0.492166 O\n0.359513 0.144013 0.488907 O\n0.359446 0.515527 0.648778 O\n0.641060 0.514929 0.648825 O\n0.860078 0.351240 0.494488 O\n0.140557 0.349601 0.490659 O\n0.501004 0.771642 0.693041 O\n0.998748 0.083504 0.316832 O\n0.999004 0.919277 0.690581 O\n0.501417 0.234978 0.309573 O\n0.857558 0.654755 0.515385 O\n0.142710 0.656144 0.519764 O\n0.642898 0.483601 0.343136 O\n0.358755 0.483001 0.344919 O\n0.640152 0.866562 0.523064 O\n0.359697 0.869998 0.527603 O\n0.993074 0.313113 0.245827 O\n0.500680 0.303065 0.078324 O\n0.849413 0.855691 0.348286 O\n0.148814 0.857528 0.350662 O\n0.846111 0.477632 0.124128 O\n0.144298 0.487824 0.138328 O\n0.652767 0.645397 0.123280 O\n0.359056 0.648256 0.138190 O\n0.505825 0.938014 0.239989 O\n0.999051 0.763926 0.063380 O\n",
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],
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"density": 2.4248307422815425,
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"volume": 801.1586540151193,
"volume_molar": 8.318431354433082,
"formula_full": "Mg4 Al8 Si10 O36",
"formula_reduced": "Mg2Al4Si5O18",
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"energy": -460.68287676000006,
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"spacegroup": 1
},
{
"id": "mp-5724",
"created_at": "2022-09-04T14:43:19.192305Z",
"structure_string": "Al2 P2 O8\n1.0\n8.462430 0.000000 0.000000\n0.000000 5.106487 0.000000\n0.000000 2.473127 4.497617\nAl P O\n2 2 8\ndirect\n0.067308 0.602531 0.647213 Al\n0.567308 0.397469 0.352787 Al\n0.441802 0.725601 0.694503 P\n0.941802 0.274399 0.305497 P\n0.547045 0.537546 0.602797 O\n0.047045 0.462454 0.397203 O\n0.465770 0.059860 0.480194 O\n0.965770 0.940140 0.519806 O\n0.267886 0.648455 0.685976 O\n0.767886 0.351545 0.314024 O\n0.986890 0.341351 0.989256 O\n0.486890 0.658649 0.010744 O\n",
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"elements": [
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],
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"formula_full": "Al2 P2 O8",
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"formula_anonymous": "ABC4",
"energy": -95.31378168,
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