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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=1747",
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"results": [
{
"id": "mp-1016570",
"created_at": "2022-09-04T14:42:08.610355Z",
"structure_string": "Ba2 Mg12 Ga2\n1.0\n5.076550 0.000000 0.000000\n0.000000 7.082358 0.000000\n0.000000 0.000000 11.928135\nBa Mg Ga\n2 12 2\ndirect\n0.000000 0.500000 0.328526 Ba\n0.000000 0.000000 0.828526 Ba\n0.000000 0.264187 0.079797 Mg\n0.000000 0.735813 0.079797 Mg\n0.000000 0.500000 0.837327 Mg\n0.500000 0.283711 0.929170 Mg\n0.500000 0.716289 0.929170 Mg\n0.500000 0.500000 0.666334 Mg\n0.000000 0.764187 0.579797 Mg\n0.000000 0.235813 0.579797 Mg\n0.000000 0.000000 0.337327 Mg\n0.500000 0.783711 0.429170 Mg\n0.500000 0.216289 0.429170 Mg\n0.500000 0.000000 0.166334 Mg\n0.500000 0.500000 0.149880 Ga\n0.500000 0.000000 0.649880 Ga\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "Ba2 Mg12 Ga2",
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"spacegroup": 38
},
{
"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,
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"elements": [
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],
"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,
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"is_theoretical": false,
"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,
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"elements": [
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"Ga",
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],
"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,
"energy_per_atom": -3.3917833975,
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"updated_at": "2021-11-28T01:37:42.309000Z",
"spacegroup": 167
},
{
"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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"Ga",
"N"
],
"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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"updated_at": "2021-11-28T01:38:10.699000Z",
"spacegroup": 52
},
{
"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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"elements": [
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"Ga",
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],
"chemical_system": "Ba-Ga-N",
"density": 5.208624128130707,
"density_atomic": 0.04192464576952373,
"volume": 333.93245769954757,
"volume_molar": 14.364201889995865,
"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-1214620",
"created_at": "2022-09-04T14:43:09.457038Z",
"structure_string": "Ba20 Na4 Ga8 Sb24\n1.0\n10.862836 0.000000 0.000000\n0.000000 12.822969 0.000000\n0.000000 0.000000 14.455107\nBa Na Ga Sb\n20 4 8 24\ndirect\n0.025499 0.921291 0.754995 Ba\n0.974501 0.078709 0.245005 Ba\n0.974501 0.578709 0.254995 Ba\n0.525499 0.078709 0.245005 Ba\n0.025499 0.421291 0.745005 Ba\n0.474501 0.921291 0.754995 Ba\n0.474501 0.421291 0.745005 Ba\n0.525499 0.578709 0.254995 Ba\n0.250000 0.835452 0.190305 Ba\n0.750000 0.164548 0.809695 Ba\n0.750000 0.664548 0.690305 Ba\n0.250000 0.335452 0.309695 Ba\n0.518976 0.671236 0.967336 Ba\n0.481024 0.328764 0.032664 Ba\n0.481024 0.828764 0.467336 Ba\n0.018976 0.328764 0.032664 Ba\n0.518976 0.171236 0.532664 Ba\n0.981024 0.671236 0.967336 Ba\n0.981024 0.171236 0.532664 Ba\n0.018976 0.828764 0.467336 Ba\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.250000 0.691192 0.806621 Ga\n0.750000 0.308808 0.193379 Ga\n0.750000 0.808808 0.306621 Ga\n0.250000 0.191192 0.693379 Ga\n0.250000 0.591989 0.577867 Ga\n0.750000 0.408011 0.422133 Ga\n0.750000 0.908011 0.077867 Ga\n0.250000 0.091989 0.922133 Ga\n0.250000 0.544206 0.116089 Sb\n0.750000 0.455794 0.883911 Sb\n0.750000 0.955794 0.616089 Sb\n0.250000 0.044206 0.383911 Sb\n0.059415 0.674305 0.679421 Sb\n0.940585 0.325695 0.320579 Sb\n0.940585 0.825695 0.179421 Sb\n0.559415 0.325695 0.320579 Sb\n0.059415 0.174305 0.820579 Sb\n0.440585 0.674305 0.679421 Sb\n0.440585 0.174305 0.820579 Sb\n0.559415 0.825695 0.179421 Sb\n0.250000 0.858768 0.933914 Sb\n0.750000 0.141232 0.066086 Sb\n0.750000 0.641232 0.433914 Sb\n0.250000 0.358768 0.566086 Sb\n0.250000 0.507651 0.915733 Sb\n0.750000 0.492349 0.084267 Sb\n0.750000 0.992349 0.415733 Sb\n0.250000 0.007651 0.584267 Sb\n0.250000 0.123188 0.113266 Sb\n0.750000 0.876812 0.886734 Sb\n0.750000 0.376812 0.613266 Sb\n0.250000 0.623188 0.386734 Sb\n",
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"elements": [
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"density": 5.210885704517697,
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"volume": 2013.506917581207,
"volume_molar": 21.652896569478123,
"formula_full": "Ba20 Na4 Ga8 Sb24",
"formula_reduced": "Ba5Na(GaSb3)2",
"formula_anonymous": "AB2C5D6",
"energy": -215.75087532,
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"updated_at": "2021-11-28T01:36:00.939000Z",
"spacegroup": 62
},
{
"id": "mp-12881",
"created_at": "2022-09-04T14:47:11.390524Z",
"structure_string": "Ba3 Nb1 Ga3 Si2 O14\n1.0\n4.326840 -7.494306 0.000000\n4.326840 7.494306 0.000000\n0.000000 0.000000 5.271185\nBa Nb Ga Si O\n3 1 3 2 14\ndirect\n0.571689 0.571689 0.000000 Ba\n0.000000 0.428311 0.000000 Ba\n0.428311 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Nb\n0.258128 0.258128 0.500000 Ga\n0.000000 0.741872 0.500000 Ga\n0.741872 0.000000 0.500000 Ga\n0.666667 0.333333 0.519391 Si\n0.333333 0.666667 0.480609 Si\n0.109707 0.217553 0.773381 O\n0.782447 0.892154 0.773381 O\n0.107846 0.890293 0.773381 O\n0.892154 0.782447 0.226619 O\n0.890293 0.107846 0.226619 O\n0.217553 0.109707 0.226619 O\n0.301801 0.476579 0.353818 O\n0.523421 0.825221 0.353818 O\n0.174779 0.698199 0.353818 O\n0.333333 0.666667 0.786067 O\n0.666667 0.333333 0.213933 O\n0.476579 0.301801 0.646182 O\n0.698199 0.174779 0.646182 O\n0.825221 0.523421 0.646182 O\n",
"nsites": 23,
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"elements": [
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"volume_molar": 8.950835557612695,
"formula_full": "Ba3 Nb1 Ga3 Si2 O14",
"formula_reduced": "Ba3NbGa3(SiO7)2",
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"energy": -174.65365885,
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"updated_at": "2021-11-28T01:37:59Z",
"spacegroup": 150
},
{
"id": "mp-1522797",
"created_at": "2022-09-04T14:40:19.538751Z",
"structure_string": "Ba1 Ti1 Nb1 Ga1 O6\n1.0\n-0.000000 -4.042636 -4.042636\n4.042636 -0.000000 -4.042636\n4.042636 -4.042636 0.000000\nBa Ti Nb Ga O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Ga\n0.748240 0.251760 0.251760 O\n0.251760 0.748240 0.748240 O\n0.748240 0.251760 0.748240 O\n0.251760 0.748240 0.251760 O\n0.748240 0.748240 0.251760 O\n0.251760 0.251760 0.748240 O\n",
"nsites": 10,
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"elements": [
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"formula_full": "Ba1 Ti1 Nb1 Ga1 O6",
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"energy": -81.66716065,
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},
{
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{
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{
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{
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}