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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=10195",
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"results": [
{
"id": "mp-1229241",
"created_at": "2022-09-04T14:39:44.323163Z",
"structure_string": "Ba2 Ga4 O8\n1.0\n-3.966121 -5.428456 0.399839\n-6.697760 -0.709952 -0.423520\n-0.696646 1.173566 -8.221227\nBa Ga O\n2 4 8\ndirect\n0.977190 0.984983 0.750315 Ba\n0.033955 0.036483 0.250548 Ba\n0.285324 0.255974 0.557056 Ga\n0.696360 0.834369 0.373820 Ga\n0.835788 0.696139 0.126423 Ga\n0.257364 0.284463 0.942868 Ga\n0.094893 0.155445 0.966088 O\n0.154702 0.095052 0.533854 O\n0.344082 0.341931 0.749654 O\n0.595050 0.075475 0.133006 O\n0.646765 0.646231 0.250268 O\n0.076248 0.594137 0.366411 O\n0.643850 0.007584 0.528097 O\n0.009428 0.642733 0.971591 O\n",
"nsites": 14,
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"chemical_system": "Ba-Ga-O",
"density": 4.209522370904192,
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"volume": 268.84897819282827,
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"formula_full": "Ba2 Ga4 O8",
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"updated_at": "2021-11-28T01:34:26.812000Z",
"spacegroup": 5
},
{
"id": "mp-771132",
"created_at": "2022-09-04T14:42:10.420876Z",
"structure_string": "Ba6 Ga8 O18\n1.0\n7.131163 0.000000 0.000000\n2.216289 8.054345 0.000000\n2.925955 0.095412 9.661953\nBa Ga O\n6 8 18\ndirect\n0.054884 0.055513 0.690734 Ba\n0.181555 0.566518 0.668357 Ba\n0.306128 0.218148 0.964646 Ba\n0.693872 0.781852 0.035354 Ba\n0.818445 0.433482 0.331643 Ba\n0.945116 0.944487 0.309266 Ba\n0.402227 0.174163 0.303162 Ga\n0.340843 0.550352 0.230674 Ga\n0.739356 0.258598 0.060028 Ga\n0.559629 0.190094 0.585206 Ga\n0.440371 0.809906 0.414794 Ga\n0.260644 0.741402 0.939972 Ga\n0.659157 0.449648 0.769326 Ga\n0.597773 0.825837 0.696838 Ga\n0.261046 0.017978 0.391134 O\n0.221090 0.371537 0.267588 O\n0.220898 0.727327 0.131137 O\n0.567373 0.110009 0.121667 O\n0.034410 0.808034 0.878062 O\n0.300518 0.239944 0.698278 O\n0.304339 0.648602 0.399861 O\n0.585465 0.201974 0.394036 O\n0.615286 0.476236 0.133731 O\n0.384714 0.523764 0.866269 O\n0.414535 0.798026 0.605964 O\n0.695661 0.351398 0.600139 O\n0.699482 0.760056 0.301722 O\n0.965590 0.191966 0.121938 O\n0.432627 0.889991 0.878333 O\n0.779102 0.272673 0.868863 O\n0.778910 0.628463 0.732412 O\n0.738954 0.982022 0.608866 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Ga",
"O"
],
"chemical_system": "Ba-Ga-O",
"density": 4.996215794223721,
"density_atomic": 0.05766263257177197,
"volume": 554.9521166965451,
"volume_molar": 10.44374925564544,
"formula_full": "Ba6 Ga8 O18",
"formula_reduced": "Ba3Ga4O9",
"formula_anonymous": "A3B4C9",
"energy": -210.71319834,
"energy_per_atom": -6.584787448125,
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"total_magnetization": 9.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.165000Z",
"spacegroup": 2
},
{
"id": "mp-769971",
"created_at": "2022-09-04T14:45:06.521260Z",
"structure_string": "Ba2 Ga8 O14\n1.0\n4.753244 6.920672 0.000000\n-4.753244 6.920672 0.000000\n0.000000 1.479812 5.669719\nBa Ga O\n2 8 14\ndirect\n0.310018 0.689982 0.250000 Ba\n0.689982 0.310018 0.750000 Ba\n0.815384 0.944329 0.268364 Ga\n0.944329 0.815384 0.768364 Ga\n0.760324 0.587006 0.198970 Ga\n0.587006 0.760324 0.698970 Ga\n0.412994 0.239676 0.301030 Ga\n0.239676 0.412994 0.801030 Ga\n0.055671 0.184616 0.231636 Ga\n0.184616 0.055671 0.731636 Ga\n0.871575 0.756041 0.097395 O\n0.756041 0.871575 0.597395 O\n0.583766 0.660639 0.446911 O\n0.882309 0.370325 0.333072 O\n0.660639 0.583766 0.946911 O\n0.370325 0.882309 0.833072 O\n0.023425 0.976575 0.250000 O\n0.976575 0.023425 0.750000 O\n0.629675 0.117691 0.166928 O\n0.339361 0.416234 0.053089 O\n0.117691 0.629675 0.666928 O\n0.416234 0.339361 0.553089 O\n0.243959 0.128425 0.402605 O\n0.128425 0.243959 0.902605 O\n",
"nsites": 24,
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"elements": [
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"Ga",
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],
"chemical_system": "Ba-Ga-O",
"density": 4.702835117038525,
"density_atomic": 0.06434004133696578,
"volume": 373.01810041286217,
"volume_molar": 9.359864611308627,
"formula_full": "Ba2 Ga8 O14",
"formula_reduced": "BaGa4O7",
"formula_anonymous": "AB4C7",
"energy": -157.00472578,
"energy_per_atom": -6.541863574166666,
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"energy_uncorrected": -147.38672578,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.153000Z",
"spacegroup": 15
},
{
"id": "mp-1019515",
"created_at": "2022-09-04T14:40:28.432280Z",
"structure_string": "Ba12 Ga12 N20\n1.0\n4.207369 8.495823 0.000000\n-4.207369 8.495823 0.000000\n0.000000 4.001515 11.083035\nBa Ga N\n12 12 20\ndirect\n0.654727 0.345273 0.250000 Ba\n0.345273 0.654727 0.750000 Ba\n0.161594 0.838406 0.250000 Ba\n0.838406 0.161594 0.750000 Ba\n0.098795 0.278919 0.115377 Ba\n0.721081 0.901205 0.384623 Ba\n0.901205 0.721081 0.884623 Ba\n0.278919 0.098795 0.615377 Ba\n0.581203 0.830056 0.163065 Ba\n0.169944 0.418797 0.336935 Ba\n0.418797 0.169944 0.836935 Ba\n0.830056 0.581203 0.663065 Ba\n0.855585 0.984909 0.057053 Ga\n0.015091 0.144415 0.442947 Ga\n0.144415 0.015091 0.942947 Ga\n0.984909 0.855585 0.557053 Ga\n0.842633 0.352761 0.950454 Ga\n0.647239 0.157367 0.549546 Ga\n0.157367 0.647239 0.049546 Ga\n0.352761 0.842633 0.450454 Ga\n0.488651 0.352659 0.998182 Ga\n0.647341 0.511349 0.501818 Ga\n0.511349 0.647341 0.001818 Ga\n0.352659 0.488651 0.498182 Ga\n0.619198 0.471347 0.882606 N\n0.528653 0.380802 0.617394 N\n0.380802 0.528653 0.117394 N\n0.471347 0.619198 0.382606 N\n0.928858 0.131182 0.079286 N\n0.868818 0.071142 0.420714 N\n0.071142 0.868818 0.920714 N\n0.131182 0.928858 0.579286 N\n0.065022 0.249340 0.826189 N\n0.750660 0.934978 0.673811 N\n0.934978 0.750660 0.173811 N\n0.249340 0.065022 0.326189 N\n0.754743 0.547844 0.039682 N\n0.452156 0.245257 0.460318 N\n0.245257 0.452156 0.960318 N\n0.547844 0.754743 0.539682 N\n0.631783 0.094462 0.002207 N\n0.905538 0.368217 0.497793 N\n0.368217 0.905538 0.997793 N\n0.094462 0.631783 0.502207 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Ga",
"N"
],
"chemical_system": "Ba-Ga-N",
"density": 5.794256170050904,
"density_atomic": 0.05553258851573274,
"volume": 792.3275535325445,
"volume_molar": 10.84433648954413,
"formula_full": "Ba12 Ga12 N20",
"formula_reduced": "Ba3Ga3N5",
"formula_anonymous": "A3B3C5",
"energy": -254.66769793,
"energy_per_atom": -5.787902225681818,
"energy_above_hull": null,
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"energy_uncorrected": -247.44769793,
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"updated_at": "2021-11-28T01:34:58.625000Z",
"spacegroup": 15
},
{
"id": "mp-16859",
"created_at": "2022-09-04T14:46:51.797880Z",
"structure_string": "Ba12 Ga10 N2\n1.0\n14.317498 -3.990129 0.000000\n14.317498 3.990129 0.000000\n13.205494 0.000000 6.821058\nBa Ga N\n12 10 2\ndirect\n0.789695 0.238348 0.363929 Ba\n0.238348 0.363929 0.789695 Ba\n0.363929 0.789695 0.238348 Ba\n0.710305 0.136071 0.261652 Ba\n0.136071 0.261652 0.710305 Ba\n0.261652 0.710305 0.136071 Ba\n0.210305 0.761652 0.636071 Ba\n0.761652 0.636071 0.210305 Ba\n0.636071 0.210305 0.761652 Ba\n0.289695 0.863929 0.738348 Ba\n0.863929 0.738348 0.289695 Ba\n0.738348 0.289695 0.863929 Ba\n0.250000 0.452037 0.047963 Ga\n0.197671 0.197671 0.197671 Ga\n0.697671 0.697671 0.697671 Ga\n0.302329 0.302329 0.302329 Ga\n0.802329 0.802329 0.802329 Ga\n0.452037 0.047963 0.250000 Ga\n0.047963 0.250000 0.452037 Ga\n0.750000 0.547963 0.952037 Ga\n0.547963 0.952037 0.750000 Ga\n0.952037 0.750000 0.547963 Ga\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Ga",
"N"
],
"chemical_system": "Ba-Ga-N",
"density": 5.056402828250829,
"density_atomic": 0.030794661596829555,
"volume": 779.3558609025567,
"volume_molar": 19.555794568692406,
"formula_full": "Ba12 Ga10 N2",
"formula_reduced": "Ba6Ga5N",
"formula_anonymous": "AB5C6",
"energy": -81.40280154,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:42.309000Z",
"spacegroup": 167
},
{
"id": "mp-1029573",
"created_at": "2022-09-04T14:47:57.636168Z",
"structure_string": "Ba6 Ga2 N6\n1.0\n4.077455 -7.062359 0.000000\n4.077455 7.062359 0.000000\n0.000000 0.000000 5.798153\nBa Ga N\n6 2 6\ndirect\n0.934174 0.638227 0.250000 Ba\n0.704054 0.065826 0.250000 Ba\n0.361773 0.295946 0.250000 Ba\n0.065826 0.361773 0.750000 Ba\n0.295946 0.934174 0.750000 Ba\n0.638227 0.704054 0.750000 Ba\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.890393 0.581482 0.750000 N\n0.691090 0.109607 0.750000 N\n0.418518 0.308910 0.750000 N\n0.109607 0.418518 0.250000 N\n0.308910 0.890393 0.250000 N\n0.581482 0.691090 0.250000 N\n",
"nsites": 14,
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],
"chemical_system": "Ba-Ga-N",
"density": 5.208624128130707,
"density_atomic": 0.04192464576952373,
"volume": 333.93245769954757,
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"formula_full": "Ba6 Ga2 N6",
"formula_reduced": "Ba3GaN3",
"formula_anonymous": "AB3C3",
"energy": -76.6239126,
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"updated_at": "2021-11-28T01:38:19.627000Z",
"spacegroup": 176
},
{
"id": "mp-18297",
"created_at": "2022-09-04T14:47:25.635310Z",
"structure_string": "Ba12 Ga8 N16\n1.0\n6.284779 0.000000 0.000000\n0.000000 10.198745 0.000000\n0.000000 0.000000 10.645459\nBa Ga N\n12 8 16\ndirect\n0.250000 0.592965 0.500000 Ba\n0.250000 0.907035 0.000000 Ba\n0.750000 0.407035 0.500000 Ba\n0.750000 0.092965 0.000000 Ba\n0.391975 0.588275 0.154526 Ba\n0.391975 0.911725 0.345474 Ba\n0.108025 0.588275 0.845474 Ba\n0.108025 0.911725 0.654526 Ba\n0.608025 0.411725 0.845474 Ba\n0.608025 0.088275 0.654526 Ba\n0.891975 0.411725 0.154526 Ba\n0.891975 0.088275 0.345474 Ba\n0.835858 0.750000 0.250000 Ga\n0.664142 0.750000 0.750000 Ga\n0.164142 0.250000 0.750000 Ga\n0.335858 0.250000 0.250000 Ga\n0.250000 0.230502 0.000000 Ga\n0.750000 0.730502 0.500000 Ga\n0.750000 0.769498 0.000000 Ga\n0.250000 0.269498 0.500000 Ga\n0.478698 0.171300 0.403004 N\n0.478698 0.328700 0.096996 N\n0.021302 0.171300 0.596996 N\n0.021302 0.328700 0.903004 N\n0.521302 0.828700 0.596996 N\n0.521302 0.671300 0.903004 N\n0.978698 0.828700 0.403004 N\n0.978698 0.671300 0.096996 N\n0.137706 0.370208 0.353874 N\n0.137706 0.129792 0.146126 N\n0.362294 0.370208 0.646126 N\n0.362294 0.129792 0.853874 N\n0.862294 0.870208 0.853874 N\n0.637706 0.629792 0.353874 N\n0.637706 0.870208 0.146126 N\n0.862294 0.629792 0.646126 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Ga-N",
"density": 5.913181459132421,
"density_atomic": 0.0527595843317818,
"volume": 682.3404781510758,
"volume_molar": 11.414306682420788,
"formula_full": "Ba12 Ga8 N16",
"formula_reduced": "Ba3(GaN2)2",
"formula_anonymous": "A2B3C4",
"energy": -204.16835468,
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"total_magnetization": 7.24e-05,
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"updated_at": "2021-11-28T01:38:10.699000Z",
"spacegroup": 52
},
{
"id": "mp-1096236",
"created_at": "2022-09-04T14:41:22.901171Z",
"structure_string": "Ba2 Ga1 Hg1\n1.0\n-6.824689 6.919959 9.552362\n6.824689 -6.919959 9.552362\n6.824689 6.919959 -9.552362\nBa Ga Hg\n2 1 1\ndirect\n0.231248 0.000000 0.231248 Ba\n0.768752 0.000000 0.768752 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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],
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"density": 0.5014898550690652,
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"volume": 1804.5010968031927,
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"formula_full": "Ba2 Ga1 Hg1",
"formula_reduced": "Ba2GaHg",
"formula_anonymous": "ABC2",
"energy": -3.2186426,
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"updated_at": "2021-11-28T01:35:11.568000Z",
"spacegroup": 71
},
{
"id": "mp-1103816",
"created_at": "2022-09-04T14:43:57.053921Z",
"structure_string": "Ba2 Ga2 H10\n1.0\n4.611658 0.000000 0.000000\n0.000000 5.024557 0.000000\n0.000000 0.025949 8.598595\nBa Ga H\n2 2 10\ndirect\n0.758243 0.754192 0.339949 Ba\n0.258243 0.245808 0.660051 Ba\n0.170822 0.255985 0.144144 Ga\n0.670822 0.744015 0.855856 Ga\n0.822135 0.255858 0.157770 H\n0.322135 0.744142 0.842230 H\n0.271870 0.008623 0.250124 H\n0.771870 0.991377 0.749876 H\n0.271575 0.522729 0.231791 H\n0.771575 0.477271 0.768209 H\n0.295645 0.239271 0.974026 H\n0.795645 0.760729 0.025974 H\n0.761219 0.253496 0.482858 H\n0.261219 0.746504 0.517142 H\n",
"nsites": 14,
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"elements": [
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"density": 3.535218873542003,
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"volume": 199.24267496377948,
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"formula_full": "Ba2 Ga2 H10",
"formula_reduced": "BaGaH5",
"formula_anonymous": "ABC5",
"energy": -48.93054065,
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"updated_at": "2021-11-28T01:36:10.180000Z",
"spacegroup": 4
},
{
"id": "mp-1206799",
"created_at": "2022-09-04T14:44:02.983130Z",
"structure_string": "Ba1 Ga2 H2\n1.0\n2.285229 -3.958133 0.000000\n2.285229 3.958133 0.000000\n0.000000 0.000000 4.919158\nBa Ga H\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.468396 Ga\n0.666667 0.333333 0.531604 Ga\n0.333333 0.666667 0.124515 H\n0.666667 0.333333 0.875485 H\n",
"nsites": 5,
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"density": 5.202159540578896,
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"volume": 88.9899325390823,
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"formula_full": "Ba1 Ga2 H2",
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"formula_anonymous": "AB2C2",
"energy": -17.27562672,
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"updated_at": "2021-11-28T01:36:23.411000Z",
"spacegroup": 164
},
{
"id": "mp-1182080",
"created_at": "2022-09-04T14:44:23.242202Z",
"structure_string": "Ba2 Ga2 H8\n1.0\n4.707316 0.000000 0.000000\n0.000000 5.179693 0.000000\n0.000000 0.020094 8.754418\nBa Ga H\n2 2 8\ndirect\n0.257286 0.755046 0.319212 Ba\n0.757286 0.244954 0.680788 Ba\n0.671095 0.255788 0.148469 Ga\n0.171095 0.744212 0.851531 Ga\n0.331037 0.255876 0.161976 H\n0.831037 0.744124 0.838024 H\n0.771202 0.011424 0.250000 H\n0.271202 0.988576 0.750000 H\n0.770619 0.517047 0.232817 H\n0.270619 0.482953 0.767183 H\n0.789373 0.240496 0.979194 H\n0.289373 0.759504 0.020806 H\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ga",
"H"
],
"chemical_system": "Ba-Ga-H",
"density": 3.2841663537725228,
"density_atomic": 0.05621815566207761,
"volume": 213.45417434415575,
"volume_molar": 10.71209236425072,
"formula_full": "Ba2 Ga2 H8",
"formula_reduced": "BaGaH4",
"formula_anonymous": "ABC4",
"energy": -39.89297037,
"energy_per_atom": -3.3244141975,
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"updated_at": "2021-11-28T01:36:36.769000Z",
"spacegroup": 4
},
{
"id": "mp-643683",
"created_at": "2022-09-04T14:48:28.040895Z",
"structure_string": "Ba10 Ga12 H4\n1.0\n3.903739 -6.761475 0.000000\n3.903739 6.761475 0.000000\n0.000000 0.000000 14.468098\nBa Ga H\n10 12 4\ndirect\n0.690837 0.022841 0.763084 Ba\n0.977159 0.667996 0.763084 Ba\n0.332004 0.309163 0.763084 Ba\n0.977159 0.309163 0.263084 Ba\n0.332004 0.022841 0.263084 Ba\n0.690837 0.667996 0.263084 Ba\n0.666667 0.333333 0.530886 Ba\n0.666667 0.333333 0.030886 Ba\n0.000000 0.000000 0.498386 Ba\n0.000000 0.000000 0.998386 Ba\n0.141451 0.458883 0.589409 Ga\n0.541117 0.682568 0.589409 Ga\n0.317432 0.858549 0.589409 Ga\n0.541117 0.858549 0.089409 Ga\n0.317432 0.458883 0.089409 Ga\n0.141451 0.682568 0.089409 Ga\n0.125605 0.473826 0.934005 Ga\n0.526174 0.651779 0.934005 Ga\n0.348221 0.874395 0.934005 Ga\n0.526174 0.874395 0.434005 Ga\n0.348221 0.473826 0.434005 Ga\n0.125605 0.651779 0.434005 Ga\n0.000000 0.000000 0.816367 H\n0.000000 0.000000 0.316367 H\n0.666667 0.333333 0.718704 H\n0.666667 0.333333 0.218704 H\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Ga",
"H"
],
"chemical_system": "Ba-Ga-H",
"density": 4.813474704445513,
"density_atomic": 0.03404157853180425,
"volume": 763.7718672683998,
"volume_molar": 17.690544973916694,
"formula_full": "Ba10 Ga12 H4",
"formula_reduced": "Ba5(Ga3H)2",
"formula_anonymous": "A2B5C6",
"energy": -82.28742704999999,
"energy_per_atom": -3.164901040384615,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -81.57142705,
"band_gap": 0.3734999999999999,
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"total_magnetization": 0.0147954,
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"updated_at": "2021-11-28T01:39:17.332000Z",
"spacegroup": 158
}
]
}