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{
"id": "mp-683936",
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"structure_string": "Ba16 La4 Ge12 Sb4 Se52\n1.0\n12.692688 0.000000 0.000000\n0.000000 13.207479 0.000000\n0.000000 3.910047 16.145051\nBa La Ge Sb Se\n16 4 12 4 52\ndirect\n0.315844 0.155561 0.635835 Ba\n0.676846 0.454794 0.947718 Ba\n0.823154 0.954794 0.947718 Ba\n0.330505 0.228954 0.256730 Ba\n0.176846 0.045206 0.052282 Ba\n0.815844 0.344439 0.364165 Ba\n0.169495 0.728954 0.256730 Ba\n0.827042 0.647135 0.152044 Ba\n0.672958 0.147135 0.152044 Ba\n0.327042 0.852865 0.847956 Ba\n0.323154 0.545206 0.052282 Ba\n0.184156 0.655561 0.635835 Ba\n0.684156 0.844439 0.364165 Ba\n0.669495 0.771046 0.743270 Ba\n0.830505 0.271046 0.743270 Ba\n0.172958 0.352865 0.847956 Ba\n0.522005 0.452847 0.643372 La\n0.977995 0.952847 0.643372 La\n0.477995 0.547153 0.356628 La\n0.022005 0.047153 0.356628 La\n0.382879 0.923512 0.329945 Ge\n0.232741 0.938599 0.515012 Ge\n0.590286 0.421888 0.181059 Ge\n0.882879 0.576488 0.670055 Ge\n0.732741 0.561401 0.484988 Ge\n0.090286 0.078112 0.818941 Ge\n0.409714 0.578112 0.818941 Ge\n0.909714 0.921888 0.181059 Ge\n0.267259 0.438599 0.515012 Ge\n0.767259 0.061401 0.484988 Ge\n0.617121 0.076488 0.670055 Ge\n0.117121 0.423512 0.329945 Ge\n0.982086 0.635523 0.919229 Sb\n0.517914 0.135523 0.919229 Sb\n0.482086 0.864477 0.080771 Sb\n0.017914 0.364477 0.080771 Sb\n0.513811 0.049682 0.319543 Se\n0.491004 0.341447 0.090618 Se\n0.943729 0.836046 0.319944 Se\n0.054851 0.560468 0.083639 Se\n0.619776 0.154484 0.521147 Se\n0.056271 0.163954 0.680056 Se\n0.217844 0.984406 0.261894 Se\n0.784538 0.092604 0.336723 Se\n0.043251 0.899217 0.837643 Se\n0.554851 0.939532 0.916361 Se\n0.880224 0.654484 0.521147 Se\n0.443729 0.663954 0.680056 Se\n0.790212 0.692376 0.946481 Se\n0.715462 0.592604 0.336723 Se\n0.941947 0.715699 0.730746 Se\n0.290212 0.807624 0.053519 Se\n0.441947 0.784301 0.269254 Se\n0.282156 0.484406 0.261894 Se\n0.508996 0.658553 0.909382 Se\n0.986189 0.549682 0.319543 Se\n0.709788 0.192376 0.946481 Se\n0.013811 0.450318 0.680457 Se\n0.380224 0.845516 0.478853 Se\n0.227201 0.602640 0.850804 Se\n0.717844 0.515594 0.738106 Se\n0.209788 0.307624 0.053519 Se\n0.215462 0.907396 0.663277 Se\n0.431219 0.357449 0.496763 Se\n0.991004 0.158553 0.909382 Se\n0.068781 0.857449 0.496763 Se\n0.272799 0.102640 0.850804 Se\n0.556271 0.336046 0.319944 Se\n0.543251 0.600783 0.162357 Se\n0.445149 0.060468 0.083639 Se\n0.221695 0.116187 0.451571 Se\n0.782156 0.015594 0.738106 Se\n0.278305 0.616187 0.451571 Se\n0.956749 0.100783 0.162357 Se\n0.568781 0.642551 0.503237 Se\n0.284538 0.407396 0.663277 Se\n0.008996 0.841447 0.090618 Se\n0.721695 0.383813 0.548429 Se\n0.931219 0.142551 0.503237 Se\n0.945149 0.439532 0.916361 Se\n0.058053 0.284301 0.269254 Se\n0.486189 0.950318 0.680457 Se\n0.456749 0.399217 0.837643 Se\n0.778305 0.883813 0.548429 Se\n0.772799 0.397360 0.149196 Se\n0.558053 0.215699 0.730746 Se\n0.727201 0.897360 0.149196 Se\n0.119776 0.345516 0.478853 Se\n",
"nsites": 88,
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"elements": [
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],
"chemical_system": "Ba-Ge-La-Sb-Se",
"density": 5.041682958088773,
"density_atomic": 0.032513948787058426,
"volume": 2706.5306824567174,
"volume_molar": 18.52171447842411,
"formula_full": "Ba16 La4 Ge12 Sb4 Se52",
"formula_reduced": "Ba4LaGe3SbSe13",
"formula_anonymous": "ABC3D4E13",
"energy": -431.32316622,
"energy_per_atom": -4.901399616136364,
"energy_above_hull": null,
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"energy_uncorrected": -406.77916622,
"band_gap": 0.9686,
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"updated_at": "2021-11-28T01:37:30.901000Z",
"spacegroup": 14
},
{
"id": "mp-1245538",
"created_at": "2022-09-04T14:46:31.745501Z",
"structure_string": "Mn2 Zn2 N4\n1.0\n5.384497 0.348881 -0.470443\n-2.131785 3.956277 0.000000\n-6.505425 -3.505357 4.726735\nMn Zn N\n2 2 4\ndirect\n0.000000 0.500000 0.750000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.956115 0.125000 N\n0.500000 0.043885 0.625000 N\n0.587769 0.543885 0.418885 N\n0.412231 0.456115 0.831115 N\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Mn-N-Zn",
"density": 5.562162659046756,
"density_atomic": 0.09031012673053387,
"volume": 88.58364271672757,
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"formula_full": "Mn2 Zn2 N4",
"formula_reduced": "MnZnN2",
"formula_anonymous": "ABC2",
"energy": -56.12273136,
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"updated_at": "2021-11-28T01:37:33.467000Z",
"spacegroup": 122
},
{
"id": "mp-770635",
"created_at": "2022-09-04T14:46:31.834642Z",
"structure_string": "Li2 Ni2 O4\n1.0\n-0.001048 4.050838 -0.000045\n2.025995 -2.025990 4.225837\n4.050851 -0.001048 0.000044\nLi Ni O\n2 2 4\ndirect\n0.249995 0.500001 0.249993 Li\n0.500006 0.999999 0.500007 Li\n0.999993 0.999994 0.999999 Ni\n0.750006 0.500006 0.750001 Ni\n0.771508 0.543053 0.228478 O\n0.228479 0.456948 0.771507 O\n0.521535 0.043044 0.978479 O\n0.978478 0.956954 0.521535 O\n",
"nsites": 8,
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"elements": [
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"density": 4.676030483970313,
"density_atomic": 0.11536941852669601,
"volume": 69.34246615925201,
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"formula_full": "Li2 Ni2 O4",
"formula_reduced": "LiNiO2",
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"energy": -47.03240741,
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"updated_at": "2021-11-28T01:37:32.437000Z",
"spacegroup": 141
},
{
"id": "mp-770405",
"created_at": "2022-09-04T14:46:31.418594Z",
"structure_string": "Ba2 La2 Br10\n1.0\n4.496574 0.000000 0.000000\n0.000000 8.208502 0.000000\n0.000000 0.823620 14.251458\nBa La Br\n2 2 10\ndirect\n0.750000 0.545343 0.653886 Ba\n0.250000 0.454657 0.346114 Ba\n0.250000 0.955397 0.844073 La\n0.750000 0.044603 0.155927 La\n0.750000 0.956913 0.692746 Br\n0.250000 0.856195 0.062185 Br\n0.250000 0.700077 0.519252 Br\n0.750000 0.686520 0.882728 Br\n0.750000 0.699074 0.252455 Br\n0.250000 0.300926 0.747545 Br\n0.250000 0.313480 0.117272 Br\n0.750000 0.299923 0.480748 Br\n0.750000 0.143805 0.937815 Br\n0.250000 0.043087 0.307254 Br\n",
"nsites": 14,
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"elements": [
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"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.266402099143089,
"density_atomic": 0.026614792532056366,
"volume": 526.0232625573769,
"volume_molar": 22.627043786821158,
"formula_full": "Ba2 La2 Br10",
"formula_reduced": "BaLaBr5",
"formula_anonymous": "ABC5",
"energy": -63.92490409,
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"updated_at": "2021-11-28T01:37:34.800000Z",
"spacegroup": 11
},
{
"id": "mp-22180",
"created_at": "2022-09-04T14:46:31.420764Z",
"structure_string": "Dy1 Ge2 Pd2\n1.0\n-2.142600 2.142600 5.074276\n2.142600 -2.142600 5.074276\n2.142600 2.142600 -5.074276\nDy Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.620226 0.620226 0.000000 Ge\n0.379774 0.379774 0.000000 Ge\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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"Ge",
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],
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"density": 9.27798502352763,
"density_atomic": 0.053660377818911996,
"volume": 93.17862086013503,
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"formula_full": "Dy1 Ge2 Pd2",
"formula_reduced": "Dy(GePd)2",
"formula_anonymous": "AB2C2",
"energy": -28.19725933,
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"updated_at": "2021-11-28T01:37:35.772000Z",
"spacegroup": 139
},
{
"id": "mp-1235226",
"created_at": "2022-09-04T14:46:31.424202Z",
"structure_string": "Li1 V1 Fe1 P4 O14\n1.0\n4.954098 -0.006385 0.114466\n-0.021882 8.095027 -0.035347\n-2.157884 -0.003952 6.692589\nLi V Fe P O\n1 1 1 4 14\ndirect\n0.691825 0.698009 0.931834 Li\n0.199979 0.494140 0.718514 V\n0.787311 0.012372 0.276626 Fe\n0.387572 0.188194 0.504928 P\n0.237849 0.767907 0.105796 P\n0.762445 0.276835 0.896914 P\n0.612774 0.689489 0.494525 P\n0.024674 0.329840 0.830919 O\n0.143416 0.657325 0.918625 O\n0.158977 0.057951 0.465937 O\n0.265056 0.364182 0.513130 O\n0.438759 0.675134 0.646063 O\n0.581217 0.431531 0.903776 O\n0.581207 0.153476 0.730238 O\n0.406571 0.641987 0.278592 O\n0.440415 0.902229 0.082379 O\n0.573505 0.187368 0.367654 O\n0.720808 0.863427 0.489001 O\n0.844515 0.557880 0.534769 O\n0.853402 0.178670 0.084436 O\n0.968332 0.821957 0.151121 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Fe-Li-O-P-V",
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"volume": 270.39402756823273,
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"formula_full": "Li1 V1 Fe1 P4 O14",
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"updated_at": "2021-11-28T01:37:30.191000Z",
"spacegroup": 1
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{
"id": "mp-1025278",
"created_at": "2022-09-04T14:46:31.426303Z",
"structure_string": "V2 Cr1 Te4\n1.0\n1.973343 7.062700 0.000000\n-1.973343 7.062700 0.000000\n0.000000 3.047707 6.108995\nV Cr Te\n2 1 4\ndirect\n0.742719 0.742719 0.299655 V\n0.257281 0.257281 0.700345 V\n0.000000 0.000000 0.000000 Cr\n0.888848 0.888848 0.452334 Te\n0.111152 0.111152 0.547666 Te\n0.639679 0.639679 0.018714 Te\n0.360321 0.360321 0.981286 Te\n",
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"elements": [
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],
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"formula_full": "V2 Cr1 Te4",
"formula_reduced": "V2CrTe4",
"formula_anonymous": "AB2C4",
"energy": -43.95958515,
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{
"id": "mp-1194348",
"created_at": "2022-09-04T14:46:31.427216Z",
"structure_string": "Eu12 Ga4 P12\n1.0\n3.128978 -9.215622 0.000000\n3.128978 9.215622 0.000000\n0.000000 0.000000 12.175542\nEu Ga P\n12 4 12\ndirect\n0.820319 0.820319 0.648409 Eu\n0.179681 0.179681 0.351591 Eu\n0.679681 0.679681 0.148409 Eu\n0.320319 0.320319 0.851591 Eu\n0.132960 0.486121 0.131452 Eu\n0.513879 0.867040 0.868548 Eu\n0.013879 0.367040 0.631452 Eu\n0.632960 0.986121 0.368548 Eu\n0.867040 0.513879 0.868548 Eu\n0.486121 0.132960 0.131452 Eu\n0.986121 0.632960 0.368548 Eu\n0.367040 0.013879 0.631452 Eu\n0.913258 0.086742 0.000000 Ga\n0.413258 0.586742 0.500000 Ga\n0.086742 0.913258 0.000000 Ga\n0.586742 0.413258 0.500000 Ga\n0.285186 0.285186 0.606564 P\n0.714814 0.714814 0.393436 P\n0.214814 0.214814 0.106564 P\n0.785186 0.785186 0.893436 P\n0.550875 0.873528 0.623018 P\n0.126472 0.449125 0.376982 P\n0.626472 0.949125 0.123018 P\n0.050875 0.373528 0.876982 P\n0.449125 0.126472 0.376982 P\n0.873528 0.550875 0.623018 P\n0.373528 0.050875 0.876982 P\n0.949125 0.626472 0.123018 P\n",
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"elements": [
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"density": 5.850982643603153,
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"volume": 702.1751589952825,
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"formula_full": "Eu12 Ga4 P12",
"formula_reduced": "Eu3GaP3",
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"energy": -229.13880828000003,
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"spacegroup": 64
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{
"id": "mp-1187065",
"created_at": "2022-09-04T14:46:31.480149Z",
"structure_string": "Sn1 Ge1 O3\n1.0\n3.864235 0.000000 0.000000\n0.000000 3.864235 0.000000\n0.000000 0.000000 3.864235\nSn Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 6.887929191489851,
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"volume": 57.701963183861174,
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"spacegroup": 221
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{
"id": "mp-757359",
"created_at": "2022-09-04T14:46:31.507001Z",
"structure_string": "Li2 Fe4 P4 O16\n1.0\n5.245504 0.000000 0.000000\n0.000000 8.537250 0.000000\n0.000000 2.828808 8.305463\nLi Fe P O\n2 4 4 16\ndirect\n0.824332 0.094371 0.032298 Li\n0.175668 0.594371 0.032298 Li\n0.806101 0.338462 0.266933 Fe\n0.316941 0.502453 0.742988 Fe\n0.193899 0.838462 0.266933 Fe\n0.683059 0.002453 0.742988 Fe\n0.311077 0.231516 0.125325 P\n0.813666 0.359264 0.638634 P\n0.688923 0.731516 0.125325 P\n0.186334 0.859264 0.638634 P\n0.183740 0.076260 0.103383 O\n0.348671 0.998241 0.668772 O\n0.601523 0.202534 0.155297 O\n0.185238 0.286394 0.257443 O\n0.784077 0.199549 0.791191 O\n0.725580 0.307850 0.496259 O\n0.094451 0.418118 0.620941 O\n0.816260 0.576260 0.103383 O\n0.272508 0.380956 0.964139 O\n0.651329 0.498241 0.668772 O\n0.398477 0.702534 0.155297 O\n0.814762 0.786394 0.257443 O\n0.215923 0.699549 0.791191 O\n0.274420 0.807850 0.496259 O\n0.905549 0.918118 0.620941 O\n0.727492 0.880956 0.964139 O\n",
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},
{
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"structure_string": "Ti1 Ga1 Ru2\n1.0\n0.000000 3.055376 3.055376\n3.055376 0.000000 3.055376\n3.055376 3.055376 0.000000\nTi Ga Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
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],
"chemical_system": "Ga-Ru-Ti",
"density": 9.306974001125747,
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"volume": 57.04584064592839,
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"formula_full": "Ti1 Ga1 Ru2",
"formula_reduced": "TiGaRu2",
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"spacegroup": 225
},
{
"id": "mp-31127",
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"structure_string": "Sr6 P8 O26\n1.0\n7.361690 0.000000 0.000000\n-0.596959 7.827609 0.000000\n-2.347652 -2.426081 9.756265\nSr P O\n6 8 26\ndirect\n0.785774 0.770535 0.374099 Sr\n0.214226 0.229465 0.625901 Sr\n0.706700 0.220916 0.136102 Sr\n0.293300 0.779084 0.863898 Sr\n0.750619 0.015960 0.756816 Sr\n0.249381 0.984040 0.243184 Sr\n0.137988 0.463298 0.347724 P\n0.862012 0.536702 0.652276 P\n0.826148 0.810497 0.021602 P\n0.173852 0.189503 0.978398 P\n0.671251 0.189820 0.488395 P\n0.328749 0.810180 0.511605 P\n0.638377 0.460980 0.858813 P\n0.361623 0.539020 0.141187 P\n0.454397 0.509673 0.788404 O\n0.545603 0.490327 0.211596 O\n0.790756 0.469488 0.770822 O\n0.209244 0.530512 0.229178 O\n0.182845 0.283446 0.363425 O\n0.817155 0.716554 0.636575 O\n0.991297 0.808261 0.956354 O\n0.008703 0.191739 0.043646 O\n0.744477 0.401218 0.514739 O\n0.255523 0.598782 0.485261 O\n0.932645 0.487422 0.317176 O\n0.067355 0.512578 0.682824 O\n0.525908 0.180925 0.571354 O\n0.474092 0.819075 0.428646 O\n0.336357 0.099229 0.046163 O\n0.663643 0.900771 0.953837 O\n0.155047 0.897018 0.456214 O\n0.844953 0.102982 0.543786 O\n0.118193 0.120226 0.821936 O\n0.881807 0.879774 0.178064 O\n0.263693 0.397051 0.000851 O\n0.736307 0.602949 0.999149 O\n0.400462 0.871681 0.667167 O\n0.599538 0.128319 0.332833 O\n0.366380 0.716912 0.107537 O\n0.633620 0.283088 0.892463 O\n",
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"elements": [
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],
"chemical_system": "O-P-Sr",
"density": 3.5133490330917354,
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"formula_full": "Sr6 P8 O26",
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"updated_at": "2021-11-28T01:37:34.074000Z",
"spacegroup": 2
}
]
}