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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=1746",
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"results": [
{
"id": "mp-1106089",
"created_at": "2022-09-04T14:41:05.566553Z",
"structure_string": "Ba4 In2 Ga2 O10\n1.0\n-3.006480 3.105030 7.892908\n3.006480 -3.105030 7.892908\n3.006480 3.105030 -7.892908\nBa In Ga O\n4 2 2 10\ndirect\n0.387530 0.899738 0.524886 Ba\n0.612470 0.137356 0.512209 Ba\n0.125148 0.637356 0.524886 Ba\n0.874852 0.399738 0.512209 Ba\n0.500000 0.516443 0.016443 In\n0.000000 0.016443 0.016443 In\n0.184769 0.261850 0.946619 Ga\n0.815231 0.761850 0.077081 Ga\n0.760529 0.276459 0.015678 O\n0.239471 0.255148 0.515930 O\n0.239218 0.755148 0.015678 O\n0.760782 0.776459 0.515930 O\n0.423846 0.364956 0.081288 O\n0.576154 0.657441 0.941109 O\n0.216332 0.157441 0.081288 O\n0.783668 0.864956 0.941109 O\n0.990195 0.503207 0.993402 O\n0.009805 0.003207 0.513012 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"In",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-In-O",
"density": 6.0757707860693,
"density_atomic": 0.06107329526525734,
"volume": 294.72783352889803,
"volume_molar": 9.860513885560398,
"formula_full": "Ba4 In2 Ga2 O10",
"formula_reduced": "Ba2InGaO5",
"formula_anonymous": "ABC2D5",
"energy": -115.00264159,
"energy_per_atom": -6.389035643888889,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -108.13264159,
"band_gap": 1.4145,
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"total_magnetization": 0.0012176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.418000Z",
"spacegroup": 46
},
{
"id": "mp-677520",
"created_at": "2022-09-04T14:42:38.640458Z",
"structure_string": "K2 Ba12 Zn8 Ga14 O42\n1.0\n10.971353 0.000000 0.000000\n-5.476622 9.516117 0.000000\n-0.038805 -0.022931 11.965297\nK Ba Zn Ga O\n2 12 8 14 42\ndirect\n0.666070 0.332838 0.598349 K\n0.333662 0.665539 0.097144 K\n0.268758 0.143737 0.036239 Ba\n0.397495 0.201947 0.366350 Ba\n0.800217 0.603387 0.364558 Ba\n0.874498 0.731691 0.035974 Ba\n0.127045 0.860350 0.542174 Ba\n0.800740 0.197983 0.365374 Ba\n0.196891 0.802629 0.862740 Ba\n0.858009 0.124391 0.038495 Ba\n0.199460 0.395136 0.864548 Ba\n0.145205 0.265958 0.540557 Ba\n0.604811 0.801763 0.866327 Ba\n0.734250 0.875609 0.537495 Ba\n0.340261 0.174720 0.719358 Zn\n0.527746 0.523587 0.112537 Zn\n0.474953 0.004237 0.111524 Zn\n0.833372 0.659145 0.722271 Zn\n0.994484 0.469316 0.112076 Zn\n0.004216 0.473790 0.612343 Zn\n0.469820 0.998593 0.610399 Zn\n0.440150 0.569723 0.371261 Zn\n0.570775 0.441292 0.867554 Ga\n0.561102 0.131034 0.868848 Ga\n0.666206 0.333298 0.186788 Ga\n0.002271 0.002975 0.796841 Ga\n0.868178 0.431318 0.865761 Ga\n0.822683 0.165792 0.722625 Ga\n0.166555 0.822824 0.222239 Ga\n0.133122 0.564459 0.368845 Ga\n0.429680 0.867311 0.368413 Ga\n0.331631 0.664108 0.687222 Ga\n0.179277 0.345159 0.221862 Ga\n0.656963 0.833223 0.223479 Ga\n0.527272 0.528826 0.611893 Ga\n0.999145 0.999849 0.296442 Ga\n0.157124 0.164046 0.241029 O\n0.435911 0.416595 0.971907 O\n0.478243 0.391005 0.726131 O\n0.372480 0.108086 0.576859 O\n0.376766 0.089303 0.854021 O\n0.488947 0.183045 0.154822 O\n0.712952 0.626607 0.856330 O\n0.722271 0.620147 0.580930 O\n0.694946 0.511164 0.154591 O\n0.666240 0.333768 0.885531 O\n0.667153 0.333117 0.349830 O\n0.583605 0.018758 0.973822 O\n0.624592 0.095882 0.730166 O\n0.005892 0.841133 0.240634 O\n0.005086 0.845053 0.740186 O\n0.906600 0.523344 0.728090 O\n0.815905 0.304803 0.155494 O\n0.981274 0.560964 0.972851 O\n0.016182 0.578879 0.472419 O\n0.887956 0.256377 0.586320 O\n0.905391 0.281692 0.849163 O\n0.094199 0.624424 0.229249 O\n0.259060 0.887128 0.086811 O\n0.284174 0.909629 0.346461 O\n0.836399 0.997191 0.238623 O\n0.308792 0.815592 0.654524 O\n0.093292 0.377960 0.346786 O\n0.109272 0.369499 0.086375 O\n0.184265 0.486933 0.653717 O\n0.329724 0.670923 0.387818 O\n0.998018 0.999823 0.952545 O\n0.335185 0.666865 0.848955 O\n0.563946 0.980293 0.472414 O\n0.528891 0.904785 0.229792 O\n0.157312 0.167766 0.742978 O\n0.374566 0.464884 0.225850 O\n0.507738 0.683344 0.653554 O\n0.423159 0.432799 0.485858 O\n0.628244 0.741309 0.086752 O\n0.636008 0.725187 0.348462 O\n0.836842 0.003390 0.742436 O\n0.998424 0.998970 0.450812 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"K",
"Ba",
"Zn",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-K-O-Zn",
"density": 5.180725663052623,
"density_atomic": 0.06243831264877997,
"volume": 1249.232989987344,
"volume_molar": 9.644944753512123,
"formula_full": "K2 Ba12 Zn8 Ga14 O42",
"formula_reduced": "KBa6Zn4(GaO3)7",
"formula_anonymous": "AB4C6D7E21",
"energy": -478.3857856400001,
"energy_per_atom": -6.133151097948719,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -449.53178564,
"band_gap": 2.4644,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0062944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.227000Z",
"spacegroup": 1
},
{
"id": "mp-1228223",
"created_at": "2022-09-04T14:40:57.086596Z",
"structure_string": "Ba5 La3 Ga4 O16\n1.0\n6.011331 0.000000 0.000000\n0.060596 7.486516 0.000000\n0.060004 0.055429 10.167639\nBa La Ga O\n5 3 4 16\ndirect\n0.256477 0.834775 0.673332 Ba\n0.759587 0.167181 0.829070 Ba\n0.741687 0.663278 0.166873 Ba\n0.240174 0.334105 0.328021 Ba\n0.266918 0.994472 0.053909 Ba\n0.763675 0.005665 0.451579 La\n0.733583 0.504393 0.546208 La\n0.236332 0.493453 0.949131 La\n0.237354 0.774805 0.339998 Ga\n0.740137 0.229313 0.167372 Ga\n0.757107 0.711146 0.828760 Ga\n0.258390 0.283874 0.660372 Ga\n0.242232 0.648086 0.180574 O\n0.742073 0.351307 0.329318 O\n0.751852 0.848834 0.671995 O\n0.252015 0.161779 0.820577 O\n0.124531 0.004711 0.316029 O\n0.655296 0.999587 0.213705 O\n0.871539 0.488828 0.779681 O\n0.374289 0.506025 0.702274 O\n0.008368 0.681764 0.446117 O\n0.512236 0.323174 0.060627 O\n0.989464 0.786339 0.935061 O\n0.492868 0.193138 0.554764 O\n0.505650 0.738734 0.428427 O\n0.995359 0.290024 0.074036 O\n0.496337 0.741233 0.922799 O\n0.994473 0.239977 0.569393 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"La",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-La-O",
"density": 5.945035670436988,
"density_atomic": 0.06119099483137979,
"volume": 457.58367023052745,
"volume_molar": 9.841547398591636,
"formula_full": "Ba5 La3 Ga4 O16",
"formula_reduced": "Ba5La3(GaO4)4",
"formula_anonymous": "A3B4C5D16",
"energy": -198.80936676,
"energy_per_atom": -7.100334527142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -187.81736676,
"band_gap": 0.0,
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"total_magnetization": 1.0001479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.573000Z",
"spacegroup": 1
},
{
"id": "mp-1228569",
"created_at": "2022-09-04T14:44:43.047052Z",
"structure_string": "Ba12 La4 Ga8 O30\n1.0\n10.348192 6.011411 0.000000\n-10.348192 6.011411 0.000000\n0.000000 0.076257 7.204231\nBa La Ga O\n12 4 8 30\ndirect\n0.000473 0.999900 0.493346 Ba\n0.999900 0.000473 0.993346 Ba\n0.669230 0.334458 0.007511 Ba\n0.334458 0.669230 0.507511 Ba\n0.521145 0.043474 0.655265 Ba\n0.043474 0.521145 0.155265 Ba\n0.828216 0.653217 0.323571 Ba\n0.345815 0.170843 0.323526 Ba\n0.825198 0.173142 0.323670 Ba\n0.170843 0.345815 0.823526 Ba\n0.653217 0.828216 0.823571 Ba\n0.173142 0.825198 0.823670 Ba\n0.957918 0.478878 0.652273 La\n0.519977 0.479939 0.647400 La\n0.478878 0.957918 0.152273 La\n0.479939 0.519977 0.147400 La\n0.818326 0.644215 0.818336 Ga\n0.357904 0.180812 0.827240 Ga\n0.819855 0.176306 0.821792 Ga\n0.180812 0.357904 0.327240 Ga\n0.644215 0.818326 0.318336 Ga\n0.176306 0.819855 0.321792 Ga\n0.661440 0.331542 0.458747 Ga\n0.331542 0.661440 0.958747 Ga\n0.747541 0.504688 0.644388 O\n0.497226 0.259918 0.645379 O\n0.759002 0.257227 0.646527 O\n0.259918 0.497226 0.145379 O\n0.504688 0.747541 0.144388 O\n0.257227 0.759002 0.146527 O\n0.331681 0.397222 0.455875 O\n0.606956 0.931142 0.439930 O\n0.066452 0.676732 0.471906 O\n0.603749 0.667379 0.452943 O\n0.070077 0.391222 0.472504 O\n0.324846 0.933521 0.442516 O\n0.667379 0.603749 0.952943 O\n0.391222 0.070077 0.972504 O\n0.933521 0.324846 0.942516 O\n0.397222 0.331681 0.955875 O\n0.931142 0.606956 0.939930 O\n0.676732 0.066452 0.971906 O\n0.099082 0.196967 0.222904 O\n0.808040 0.897991 0.220975 O\n0.091266 0.897639 0.219067 O\n0.897991 0.808040 0.720975 O\n0.196967 0.099081 0.722904 O\n0.897639 0.091266 0.719067 O\n0.583462 0.172707 0.310573 O\n0.822928 0.413779 0.329903 O\n0.581291 0.416743 0.319643 O\n0.413779 0.822928 0.829903 O\n0.172707 0.583462 0.810573 O\n0.416743 0.581291 0.819643 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"La",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-La-O",
"density": 6.004977621808708,
"density_atomic": 0.06024697344553822,
"volume": 896.3105847767551,
"volume_molar": 9.995756492969505,
"formula_full": "Ba12 La4 Ga8 O30",
"formula_reduced": "Ba6La2Ga4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -374.22986177,
"energy_per_atom": -6.930182625370371,
"energy_above_hull": null,
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"energy_uncorrected": -353.61986177,
"band_gap": 3.4214,
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"total_magnetization": 0.0001229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.443000Z",
"spacegroup": 9
},
{
"id": "mp-1227901",
"created_at": "2022-09-04T14:46:18.442455Z",
"structure_string": "Ba2 La2 Ga6 O14\n1.0\n0.000000 0.000000 5.474526\n8.252362 0.094648 0.000000\n0.094648 8.252362 0.000000\nBa La Ga O\n2 2 6 14\ndirect\n0.505246 0.335922 0.835922 Ba\n0.505246 0.664078 0.164078 Ba\n0.486961 0.161901 0.338099 La\n0.486961 0.838099 0.661901 La\n0.006968 0.500000 0.500000 Ga\n0.006968 0.000000 0.000000 Ga\n0.968281 0.862287 0.362287 Ga\n0.029775 0.648527 0.851473 Ga\n0.968281 0.137713 0.637713 Ga\n0.029775 0.351473 0.148527 Ga\n0.301295 0.123060 0.623060 O\n0.698672 0.341012 0.158988 O\n0.301295 0.876940 0.376940 O\n0.698672 0.658988 0.841012 O\n0.203304 0.405174 0.340090 O\n0.810686 0.075888 0.831159 O\n0.203304 0.594826 0.659910 O\n0.810686 0.924112 0.168841 O\n0.810686 0.668841 0.424112 O\n0.203304 0.840090 0.905174 O\n0.810686 0.331159 0.575888 O\n0.203304 0.159910 0.094826 O\n0.155542 0.500000 0.000000 O\n0.794103 0.000000 0.500000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"La",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-La-O",
"density": 5.322263777402571,
"density_atomic": 0.06438212542975405,
"volume": 372.7742729802526,
"volume_molar": 9.353746431640607,
"formula_full": "Ba2 La2 Ga6 O14",
"formula_reduced": "BaLaGa3O7",
"formula_anonymous": "ABC3D7",
"energy": -169.43532525999998,
"energy_per_atom": -7.059805219166666,
"energy_above_hull": null,
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"energy_uncorrected": -159.81732526,
"band_gap": 3.3009,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.171000Z",
"spacegroup": 35
},
{
"id": "mp-541280",
"created_at": "2022-09-04T14:43:14.780333Z",
"structure_string": "Ba4 La4 Ga4 O16\n1.0\n5.965652 0.000000 0.000000\n0.000000 7.326805 0.000000\n0.000000 0.000000 10.086542\nBa La Ga O\n4 4 4 16\ndirect\n0.510072 0.417893 0.079526 Ba\n0.010072 0.082107 0.920474 Ba\n0.489928 0.917893 0.420474 Ba\n0.989928 0.582107 0.579526 Ba\n0.513235 0.253753 0.700508 La\n0.013235 0.246247 0.299492 La\n0.486765 0.753753 0.799492 La\n0.986765 0.746247 0.200508 La\n0.485651 0.467615 0.416098 Ga\n0.985651 0.032385 0.583902 Ga\n0.514349 0.967615 0.083902 Ga\n0.014349 0.532385 0.916098 Ga\n0.497250 0.598843 0.576200 O\n0.997250 0.901157 0.423800 O\n0.502750 0.098843 0.923800 O\n0.002750 0.401157 0.076200 O\n0.256994 0.558349 0.304391 O\n0.756994 0.941651 0.695609 O\n0.743006 0.058349 0.195609 O\n0.243006 0.441651 0.804391 O\n0.351068 0.247897 0.463654 O\n0.851068 0.252103 0.536346 O\n0.648932 0.747897 0.036346 O\n0.148932 0.752103 0.963654 O\n0.747546 0.511683 0.319797 O\n0.247546 0.988317 0.680203 O\n0.252454 0.011683 0.180203 O\n0.752454 0.488317 0.819797 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"La",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-La-O",
"density": 6.1762999870371305,
"density_atomic": 0.06351015626628723,
"volume": 440.8743679137048,
"volume_molar": 9.482169646615564,
"formula_full": "Ba4 La4 Ga4 O16",
"formula_reduced": "BaLaGaO4",
"formula_anonymous": "ABCD4",
"energy": -205.97285542,
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"energy_above_hull": null,
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"energy_uncorrected": -194.98085542,
"band_gap": 3.9478,
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"updated_at": "2021-11-28T01:36:05.701000Z",
"spacegroup": 19
},
{
"id": "mp-1228109",
"created_at": "2022-09-04T14:39:25.694619Z",
"structure_string": "Ba8 Li13 Ga1 Sb12\n1.0\n2.487775 9.155265 0.000000\n-2.487775 9.155265 0.000000\n0.000000 2.572087 21.049169\nBa Li Ga Sb\n8 13 1 12\ndirect\n0.117335 0.117335 0.959639 Ba\n0.614519 0.614519 0.454159 Ba\n0.387385 0.387385 0.541422 Ba\n0.884071 0.884071 0.044241 Ba\n0.566910 0.566910 0.669161 Ba\n0.069523 0.069523 0.172288 Ba\n0.928338 0.928338 0.830884 Ba\n0.431036 0.431036 0.327505 Ba\n0.887092 0.887092 0.658284 Li\n0.383836 0.383836 0.158982 Li\n0.617154 0.617154 0.841591 Li\n0.115930 0.115930 0.340862 Li\n0.187817 0.187817 0.544737 Li\n0.690230 0.690230 0.045707 Li\n0.309637 0.309637 0.955084 Li\n0.811150 0.811150 0.452504 Li\n0.750303 0.750303 0.753238 Li\n0.249955 0.249955 0.248948 Li\n0.741024 0.741024 0.173268 Li\n0.259238 0.259238 0.829557 Li\n0.758915 0.758915 0.326562 Li\n0.240605 0.240605 0.672151 Ga\n0.748825 0.748825 0.598150 Sb\n0.249348 0.249348 0.091009 Sb\n0.750449 0.750449 0.904736 Sb\n0.250487 0.250487 0.412636 Sb\n0.023415 0.023415 0.563147 Sb\n0.523698 0.523698 0.060769 Sb\n0.478095 0.478095 0.935550 Sb\n0.975931 0.975931 0.438694 Sb\n0.371694 0.371694 0.724667 Sb\n0.875843 0.875843 0.227214 Sb\n0.125690 0.125690 0.768706 Sb\n0.624519 0.624519 0.273943 Sb\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ga",
"Sb"
],
"chemical_system": "Ba-Ga-Li-Sb",
"density": 4.710010245706101,
"density_atomic": 0.03545944612391914,
"volume": 958.841824014429,
"volume_molar": 16.983177737617766,
"formula_full": "Ba8 Li13 Ga1 Sb12",
"formula_reduced": "Ba8Li13GaSb12",
"formula_anonymous": "AB8C12D13",
"energy": -123.22756277000002,
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"band_gap": 0.7191000000000001,
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"updated_at": "2021-11-28T01:34:23.925000Z",
"spacegroup": 8
},
{
"id": "mp-1197353",
"created_at": "2022-09-04T14:47:10.110256Z",
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{
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{
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{
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{
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}