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{
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"results": [
{
"id": "mp-6770",
"created_at": "2022-09-04T14:45:14.598946Z",
"structure_string": "Ba2 La4 Mn2 S10\n1.0\n-4.014239 4.014239 6.888766\n4.014239 -4.014239 6.888766\n4.014239 4.014239 -6.888766\nBa La Mn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.337113 0.162887 0.500000 La\n0.162887 0.662887 0.825774 La\n0.837113 0.337113 0.174226 La\n0.662887 0.837113 0.500000 La\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.484691 0.984691 0.198990 S\n0.214298 0.714298 0.198990 S\n0.515309 0.015309 0.801010 S\n0.015309 0.214298 0.500000 S\n0.714298 0.515309 0.500000 S\n0.984691 0.785702 0.500000 S\n0.285702 0.484691 0.500000 S\n0.785702 0.285702 0.801010 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
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"elements": [
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"volume": 444.02546321537307,
"volume_molar": 14.855465780595438,
"formula_full": "Ba2 La4 Mn2 S10",
"formula_reduced": "BaLa2MnS5",
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"updated_at": "2021-11-28T01:36:51.831000Z",
"spacegroup": 140
},
{
"id": "mp-684803",
"created_at": "2022-09-04T14:43:07.563266Z",
"structure_string": "Ba3 La3 Mn2 W3 O18\n1.0\n13.969205 -2.914305 0.000000\n13.969205 2.914305 0.000000\n13.361213 0.000000 5.010974\nBa La Mn W O\n3 3 2 3 18\ndirect\n0.916341 0.916341 0.916341 Ba\n0.190027 0.190027 0.190027 Ba\n0.085437 0.085437 0.085437 Ba\n0.820354 0.820354 0.820354 La\n0.639591 0.639591 0.639591 La\n0.366202 0.366202 0.366202 La\n0.724409 0.724409 0.724409 Mn\n0.276594 0.276594 0.276594 Mn\n0.999640 0.999640 0.999640 W\n0.553108 0.553108 0.553108 W\n0.447400 0.447400 0.447400 W\n0.854682 0.854682 0.363456 O\n0.854682 0.363456 0.854682 O\n0.363456 0.854682 0.854682 O\n0.887580 0.429500 0.429500 O\n0.429500 0.429500 0.887580 O\n0.429500 0.887580 0.429500 O\n0.692464 0.199261 0.692464 O\n0.692464 0.692464 0.199261 O\n0.199261 0.692464 0.692464 O\n0.795161 0.307873 0.307873 O\n0.307873 0.307873 0.795161 O\n0.307873 0.795161 0.307873 O\n0.565453 0.114784 0.565453 O\n0.565453 0.565453 0.114784 O\n0.114784 0.565453 0.565453 O\n0.641960 0.139376 0.139376 O\n0.139376 0.641960 0.139376 O\n0.139376 0.139376 0.641960 O\n",
"nsites": 29,
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"elements": [
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"La",
"Mn",
"W",
"O"
],
"chemical_system": "Ba-La-Mn-O-W",
"density": 7.236727454375725,
"density_atomic": 0.07107864837923235,
"volume": 407.99875435550877,
"volume_molar": 8.47250320218461,
"formula_full": "Ba3 La3 Mn2 W3 O18",
"formula_reduced": "Ba3La3Mn2(WO6)3",
"formula_anonymous": "A2B3C3D3E18",
"energy": -249.66897563,
"energy_per_atom": -8.609275021724137,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -220.65297563,
"band_gap": 1.4413999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.879000Z",
"spacegroup": 160
},
{
"id": "mp-560825",
"created_at": "2022-09-04T14:40:37.711571Z",
"structure_string": "Ba4 La4 Mn2 W4 O24\n1.0\n-3.026161 4.947684 0.000000\n-8.089319 -4.947684 3.315879\n2.440296 4.891853 8.180357\nBa La Mn W O\n4 4 2 4 24\ndirect\n0.297860 0.567380 0.404280 Ba\n0.797860 0.067380 0.404280 Ba\n0.202140 0.932620 0.595720 Ba\n0.702140 0.432620 0.595720 Ba\n0.060304 0.646565 0.879392 La\n0.560304 0.146565 0.879392 La\n0.439696 0.853435 0.120608 La\n0.939696 0.353435 0.120608 La\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.372271 0.209243 0.255458 W\n0.627729 0.790757 0.744542 W\n0.872271 0.709243 0.255458 W\n0.127729 0.290757 0.744542 W\n0.426360 0.691400 0.647841 O\n0.926360 0.191400 0.647841 O\n0.073640 0.808600 0.352159 O\n0.573640 0.308600 0.352159 O\n0.676079 0.941120 0.647841 O\n0.176079 0.441120 0.647841 O\n0.925799 0.691400 0.647841 O\n0.425799 0.191400 0.647841 O\n0.823921 0.558880 0.352159 O\n0.323921 0.058880 0.352159 O\n0.574201 0.808600 0.352159 O\n0.074201 0.308600 0.352159 O\n0.329759 0.890080 0.885477 O\n0.829759 0.390080 0.885477 O\n0.784764 0.890080 0.885477 O\n0.284764 0.390080 0.885477 O\n0.942739 0.837422 0.114523 O\n0.442739 0.337422 0.114523 O\n0.715236 0.609920 0.114523 O\n0.215236 0.109920 0.114523 O\n0.170241 0.609920 0.114523 O\n0.670241 0.109920 0.114523 O\n0.557261 0.662578 0.885477 O\n0.057261 0.162578 0.885477 O\n",
"nsites": 38,
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"elements": [
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"La",
"Mn",
"W",
"O"
],
"chemical_system": "Ba-La-Mn-O-W",
"density": 7.19089505179997,
"density_atomic": 0.07049988291364892,
"volume": 539.007987382673,
"volume_molar": 8.54205781784937,
"formula_full": "Ba4 La4 Mn2 W4 O24",
"formula_reduced": "Ba2La2Mn(WO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -327.92853759,
"energy_per_atom": -8.629698357631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -290.35253759,
"band_gap": 1.5090000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.591000Z",
"spacegroup": 166
},
{
"id": "mp-41283",
"created_at": "2022-09-04T14:44:09.986676Z",
"structure_string": "Ba1 La1 Ta1 Mn1 O6\n1.0\n0.000000 4.126637 4.126637\n4.126637 0.000000 4.126637\n4.126637 4.126637 0.000000\nBa La Ta Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Mn\n0.758783 0.241217 0.758783 O\n0.758783 0.241217 0.241217 O\n0.758783 0.758783 0.241217 O\n0.241217 0.241217 0.758783 O\n0.241217 0.758783 0.758783 O\n0.241217 0.758783 0.241217 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ta",
"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O-Ta",
"density": 7.184819598001877,
"density_atomic": 0.07115103155700463,
"volume": 140.5461000518063,
"volume_molar": 8.463883977810209,
"formula_full": "Ba1 La1 Ta1 Mn1 O6",
"formula_reduced": "BaLaTaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -89.43725780000001,
"energy_per_atom": -8.943725780000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -83.6472578,
"band_gap": 1.0025000000000004,
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"updated_at": "2021-11-28T01:36:28.781000Z",
"spacegroup": 216
},
{
"id": "mp-743694",
"created_at": "2022-09-04T14:44:00.094830Z",
"structure_string": "Ba2 La4 Mn5 Sn1 O18\n1.0\n-5.620745 0.000000 0.000000\n-0.005210 -5.686978 0.000000\n2.710416 2.789639 12.037932\nBa La Mn Sn O\n2 4 5 1 18\ndirect\n0.584214 0.089061 0.173061 Ba\n0.916140 0.416744 0.827601 Ba\n0.749819 0.248913 0.500336 La\n0.086958 0.589931 0.179908 La\n0.412279 0.913806 0.819032 La\n0.249200 0.742292 0.500170 La\n0.332346 0.329644 0.662830 Mn\n0.668494 0.669712 0.337033 Mn\n0.169174 0.171038 0.340081 Mn\n0.500591 0.503544 0.000711 Mn\n0.829477 0.827644 0.659653 Mn\n0.998781 0.001048 0.999970 Sn\n0.597325 0.575951 0.671184 O\n0.952575 0.905914 0.358520 O\n0.123103 0.624423 0.676771 O\n0.081832 0.015785 0.170371 O\n0.250730 0.308190 0.502340 O\n0.230784 0.718504 0.989899 O\n0.282667 0.241317 0.010628 O\n0.451536 0.953864 0.364372 O\n0.414632 0.340185 0.823908 O\n0.589998 0.620333 0.176527 O\n0.547121 0.043780 0.641109 O\n0.693228 0.771746 0.973549 O\n0.796638 0.309982 0.026041 O\n0.751089 0.684996 0.500524 O\n0.911156 0.946003 0.826413 O\n0.905233 0.403845 0.328780 O\n0.045652 0.084760 0.635158 O\n0.377230 0.447045 0.323520 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"La",
"Mn",
"Sn",
"O"
],
"chemical_system": "Ba-La-Mn-O-Sn",
"density": 6.523451324300687,
"density_atomic": 0.07796396861047873,
"volume": 384.7931362997324,
"volume_molar": 7.724261434262846,
"formula_full": "Ba2 La4 Mn5 Sn1 O18",
"formula_reduced": "Ba2La4Mn5SnO18",
"formula_anonymous": "AB2C4D5E18",
"energy": -246.94124849,
"energy_per_atom": -8.231374949666666,
"energy_above_hull": null,
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"energy_uncorrected": -226.23524849,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:09.928000Z",
"spacegroup": 1
},
{
"id": "mp-743838",
"created_at": "2022-09-04T14:39:26.679745Z",
"structure_string": "Ba4 La8 Mn11 Sn1 O36\n1.0\n5.627340 0.000000 0.000000\n-0.045868 9.771938 0.000000\n-2.736803 -4.859321 13.821275\nBa La Mn Sn O\n4 8 11 1 36\ndirect\n0.292445 0.622428 0.581865 Ba\n0.127315 0.125329 0.253439 Ba\n0.955847 0.621759 0.914901 Ba\n0.456750 0.128383 0.914031 Ba\n0.541506 0.865581 0.086818 La\n0.042936 0.383838 0.084634 La\n0.208955 0.875424 0.418245 La\n0.708483 0.375105 0.418156 La\n0.870967 0.871585 0.742860 La\n0.625810 0.624517 0.251534 La\n0.375465 0.375178 0.749459 La\n0.792723 0.128159 0.585211 La\n0.500159 0.499277 0.000076 Mn\n0.667532 0.999732 0.335145 Mn\n0.332782 0.000710 0.665418 Mn\n0.166621 0.500728 0.333941 Mn\n0.085286 0.749297 0.170062 Mn\n0.832599 0.499030 0.665775 Mn\n0.749555 0.750658 0.497769 Mn\n0.583215 0.254555 0.168541 Mn\n0.250648 0.248501 0.500940 Mn\n0.415086 0.746286 0.830883 Mn\n0.916679 0.250977 0.831201 Mn\n0.000195 0.000751 0.000033 Sn\n0.322666 0.624619 0.100516 O\n0.366977 0.882866 0.251633 O\n0.133086 0.650593 0.265629 O\n0.039437 0.858329 0.078157 O\n0.970938 0.629585 0.422029 O\n0.810682 0.132998 0.096371 O\n0.814824 0.600556 0.090405 O\n0.016925 0.899615 0.580463 O\n0.849288 0.399994 0.250366 O\n0.835007 0.866248 0.234950 O\n0.800524 0.652046 0.597479 O\n0.637312 0.155120 0.272949 O\n0.700204 0.851850 0.401476 O\n0.537877 0.369359 0.077749 O\n0.635995 0.623140 0.756680 O\n0.487584 0.121094 0.433870 O\n0.489648 0.601632 0.410980 O\n0.327443 0.097269 0.086321 O\n0.686940 0.884327 0.915318 O\n0.532413 0.379916 0.582556 O\n0.513203 0.883615 0.563932 O\n0.347601 0.382409 0.231858 O\n0.466678 0.651173 0.937905 O\n0.300726 0.151181 0.600617 O\n0.370276 0.864973 0.738429 O\n0.205861 0.362988 0.410945 O\n0.134721 0.125520 0.752473 O\n0.154007 0.596964 0.749736 O\n0.982589 0.095666 0.423524 O\n0.198564 0.387145 0.916185 O\n0.001181 0.363454 0.565480 O\n0.168276 0.871725 0.893293 O\n0.965286 0.157511 0.933703 O\n0.867439 0.350606 0.734985 O\n0.654058 0.099150 0.741897 O\n0.674205 0.376979 0.898203 O\n",
"nsites": 60,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Ba-La-Mn-O-Sn",
"density": 6.466124797848295,
"density_atomic": 0.07894402833078998,
"volume": 760.0321552960153,
"volume_molar": 7.6283677021979726,
"formula_full": "Ba4 La8 Mn11 Sn1 O36",
"formula_reduced": "Ba4La8Mn11SnO36",
"formula_anonymous": "AB4C8D11E36",
"energy": -498.82129299,
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"energy_above_hull": null,
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"energy_uncorrected": -455.74129299,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.846000Z",
"spacegroup": 1
},
{
"id": "mp-1227906",
"created_at": "2022-09-04T14:48:27.144698Z",
"structure_string": "Ba1 La1 Mn1 Sn1 O6\n1.0\n-5.698357 -0.000051 -0.000087\n-0.000086 0.073532 -5.713897\n-2.849259 -4.211697 -2.804075\nBa La Mn Sn O\n1 1 1 1 6\ndirect\n0.752314 0.255850 0.495383 Ba\n0.246817 0.727135 0.506385 La\n0.504204 0.509290 0.991594 Mn\n0.000189 0.999145 0.999629 Sn\n0.761200 0.806993 0.477594 O\n0.235712 0.136470 0.528578 O\n0.283204 0.317759 0.915864 O\n0.230117 0.714797 0.084549 O\n0.800919 0.317766 0.915868 O\n0.685324 0.714794 0.084556 O\n",
"nsites": 10,
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"elements": [
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"Mn",
"Sn",
"O"
],
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"density": 6.553935305663477,
"density_atomic": 0.07230333408819574,
"volume": 138.30620850488003,
"volume_molar": 8.328994555982968,
"formula_full": "Ba1 La1 Mn1 Sn1 O6",
"formula_reduced": "BaLaMnSnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.17231576,
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"updated_at": "2021-11-28T01:39:08.404000Z",
"spacegroup": 8
},
{
"id": "mp-1227930",
"created_at": "2022-09-04T14:40:30.583389Z",
"structure_string": "Ba2 La2 Sm2 Mn6 O18\n1.0\n2.810834 -4.868507 0.000000\n2.810834 4.868507 0.000000\n0.000000 0.000000 13.532326\nBa La Sm Mn O\n2 2 2 6 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.831352 La\n0.666667 0.333333 0.168648 La\n0.333333 0.666667 0.330243 Sm\n0.666667 0.333333 0.669757 Sm\n0.000000 0.000000 0.251763 Mn\n0.333333 0.666667 0.582225 Mn\n0.666667 0.333333 0.916539 Mn\n0.000000 0.000000 0.748237 Mn\n0.333333 0.666667 0.083461 Mn\n0.666667 0.333333 0.417775 Mn\n0.755135 0.097093 0.327580 O\n0.097093 0.755135 0.672420 O\n0.478112 0.478112 0.000000 O\n0.341958 0.244865 0.327580 O\n0.658042 0.902907 0.672420 O\n0.000000 0.521888 0.000000 O\n0.902907 0.658042 0.327580 O\n0.244865 0.341958 0.672420 O\n0.521888 0.000000 0.000000 O\n0.656810 0.767519 0.175321 O\n0.000000 0.473488 0.500000 O\n0.343190 0.110709 0.824679 O\n0.110709 0.343190 0.175321 O\n0.473488 0.000000 0.500000 O\n0.767519 0.656810 0.824679 O\n0.232481 0.889291 0.175321 O\n0.526512 0.526512 0.500000 O\n0.889291 0.232481 0.824679 O\n",
"nsites": 30,
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"elements": [
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"Mn",
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],
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"density_atomic": 0.08100052067185227,
"volume": 370.36798962731876,
"volume_molar": 7.434693888446445,
"formula_full": "Ba2 La2 Sm2 Mn6 O18",
"formula_reduced": "BaLaSmMn3O9",
"formula_anonymous": "ABCD3E9",
"energy": -251.08508126,
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"updated_at": "2021-11-28T01:35:05.498000Z",
"spacegroup": 150
},
{
"id": "mp-1227869",
"created_at": "2022-09-04T14:41:32.566430Z",
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{
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"formula_full": "Ba1 La1 Mn1 Ru1 O6",
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{
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},
{
"id": "mp-1227855",
"created_at": "2022-09-04T14:45:35.115409Z",
"structure_string": "Ba1 La1 Mn1 Ru1 O6\n1.0\n0.000000 4.061397 4.061397\n4.061397 0.000000 4.061397\n4.061397 4.061397 0.000000\nBa La Mn Ru O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ru\n0.743562 0.256438 0.256438 O\n0.256438 0.743562 0.743562 O\n0.743562 0.256438 0.743562 O\n0.256438 0.743562 0.256438 O\n0.256438 0.256438 0.743562 O\n0.743562 0.743562 0.256438 O\n",
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]
}