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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=1750",
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"results": [
{
"id": "mp-541715",
"created_at": "2022-09-04T14:43:05.334699Z",
"structure_string": "Ba12 Ga4 P12\n1.0\n3.383402 -9.819484 0.000000\n3.383402 9.819484 0.000000\n0.000000 0.000000 13.141565\nBa Ga P\n12 4 12\ndirect\n0.827626 0.827626 0.349168 Ba\n0.327626 0.327626 0.150832 Ba\n0.672374 0.672374 0.849168 Ba\n0.172374 0.172374 0.650832 Ba\n0.485703 0.134636 0.870363 Ba\n0.634636 0.985703 0.629637 Ba\n0.014297 0.365364 0.370363 Ba\n0.865364 0.514297 0.129637 Ba\n0.514297 0.865364 0.129637 Ba\n0.365364 0.014297 0.370363 Ba\n0.985703 0.634636 0.629637 Ba\n0.134636 0.485703 0.870363 Ba\n0.083615 0.916385 0.000000 Ga\n0.416385 0.583615 0.500000 Ga\n0.916385 0.083615 0.000000 Ga\n0.583615 0.416385 0.500000 Ga\n0.301186 0.301186 0.404902 P\n0.801186 0.801186 0.095098 P\n0.198814 0.198814 0.904902 P\n0.698814 0.698814 0.595098 P\n0.847266 0.533921 0.383172 P\n0.033921 0.347266 0.116828 P\n0.652734 0.966079 0.883172 P\n0.466079 0.152734 0.616828 P\n0.152734 0.466079 0.616828 P\n0.966079 0.652734 0.883172 P\n0.347266 0.033921 0.116828 P\n0.533921 0.847266 0.383172 P\n",
"nsites": 28,
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],
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"volume": 873.2113090334952,
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"formula_full": "Ba12 Ga4 P12",
"formula_reduced": "Ba3GaP3",
"formula_anonymous": "AB3C3",
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"updated_at": "2021-11-28T01:36:00.199000Z",
"spacegroup": 64
},
{
"id": "mp-1105728",
"created_at": "2022-09-04T14:40:09.529361Z",
"structure_string": "Ba4 Ga8 P8\n1.0\n9.781268 0.000000 0.000000\n0.000000 7.421955 0.000000\n0.000000 3.207662 6.773547\nBa Ga P\n4 8 8\ndirect\n0.398304 0.582313 0.224133 Ba\n0.898304 0.417687 0.275867 Ba\n0.601696 0.417687 0.775867 Ba\n0.101696 0.582313 0.724133 Ba\n0.711902 0.939566 0.126508 Ga\n0.211902 0.060434 0.373492 Ga\n0.288098 0.060434 0.873492 Ga\n0.788098 0.939566 0.626508 Ga\n0.012106 0.939559 0.237914 Ga\n0.512106 0.060441 0.262086 Ga\n0.987894 0.060441 0.762086 Ga\n0.487894 0.939559 0.737914 Ga\n0.112943 0.795628 0.030960 P\n0.612943 0.204372 0.469040 P\n0.887057 0.204372 0.969040 P\n0.387057 0.795628 0.530960 P\n0.321123 0.262256 0.055067 P\n0.821123 0.737744 0.444933 P\n0.678877 0.737744 0.944933 P\n0.178877 0.262256 0.555067 P\n",
"nsites": 20,
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"elements": [
"Ba",
"Ga",
"P"
],
"chemical_system": "Ba-Ga-P",
"density": 4.575314766103028,
"density_atomic": 0.040672453542113525,
"volume": 491.73330493306423,
"volume_molar": 14.806435893434577,
"formula_full": "Ba4 Ga8 P8",
"formula_reduced": "Ba(GaP)2",
"formula_anonymous": "AB2C2",
"energy": -88.33176006,
"energy_per_atom": -4.416588002999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:52.322000Z",
"spacegroup": 14
},
{
"id": "mp-605650",
"created_at": "2022-09-04T14:41:06.283104Z",
"structure_string": "Ba5 Ga5 Pb1\n1.0\n3.068676 -5.315102 0.000000\n3.068676 5.315102 0.000000\n0.000000 0.000000 10.887344\nBa Ga Pb\n5 5 1\ndirect\n0.666667 0.333333 0.832493 Ba\n0.333333 0.666667 0.705540 Ba\n0.333333 0.666667 0.294460 Ba\n0.666667 0.333333 0.167507 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.173221 Ga\n0.183242 0.816758 0.000000 Ga\n0.183242 0.366484 0.000000 Ga\n0.000000 0.000000 0.826779 Ga\n0.633516 0.816758 0.000000 Ga\n0.666667 0.333333 0.500000 Pb\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Pb"
],
"chemical_system": "Ba-Ga-Pb",
"density": 5.809161319310882,
"density_atomic": 0.030972631407283766,
"volume": 355.152258629635,
"volume_molar": 19.44342629726897,
"formula_full": "Ba5 Ga5 Pb1",
"formula_reduced": "Ba5Ga5Pb",
"formula_anonymous": "AB5C5",
"energy": -33.64610997,
"energy_per_atom": -3.05873727,
"energy_above_hull": null,
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"energy_uncorrected": -33.64610997,
"band_gap": 0.0,
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"total_magnetization": 0.0093751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.591000Z",
"spacegroup": 187
},
{
"id": "mp-1228477",
"created_at": "2022-09-04T14:46:24.854370Z",
"structure_string": "Ba4 Pr2 Ga2 S10\n1.0\n-8.242475 -0.089659 0.000000\n0.089659 8.242475 0.000000\n-4.076408 4.076408 -6.845546\nBa Pr Ga S\n4 2 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.750000 0.750000 0.500000 Ba\n0.841477 0.658523 0.000000 Ba\n0.158523 0.341477 0.000000 Ba\n0.666450 0.166450 0.000000 Pr\n0.333550 0.833550 0.000000 Pr\n0.752229 0.252229 0.495541 Ga\n0.247771 0.747771 0.504459 Ga\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n0.221596 0.000695 0.277709 S\n0.500695 0.721596 0.277709 S\n0.010737 0.510737 0.292550 S\n0.696713 0.196713 0.292550 S\n0.778404 0.999305 0.722291 S\n0.499305 0.278404 0.722291 S\n0.989263 0.489263 0.707450 S\n0.303287 0.803287 0.707450 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Ga",
"S"
],
"chemical_system": "Ba-Ga-Pr-S",
"density": 4.610808939713284,
"density_atomic": 0.03870798154242872,
"volume": 465.02037261410237,
"volume_molar": 15.557878556387632,
"formula_full": "Ba4 Pr2 Ga2 S10",
"formula_reduced": "Ba2PrGaS5",
"formula_anonymous": "ABC2D5",
"energy": -100.14008088,
"energy_per_atom": -5.563337826666666,
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"energy_uncorrected": -95.11008088,
"band_gap": 1.817,
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"total_magnetization": 0.0011351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.579000Z",
"spacegroup": 69
},
{
"id": "mp-504985",
"created_at": "2022-09-04T14:39:35.262315Z",
"structure_string": "Ba4 Ga8 Pt8\n1.0\n6.470474 0.000000 0.000000\n0.000000 8.470812 0.000000\n0.000000 1.183544 8.605336\nBa Ga Pt\n4 8 8\ndirect\n0.890372 0.502171 0.766245 Ba\n0.390372 0.997829 0.233755 Ba\n0.609628 0.002171 0.766245 Ba\n0.109628 0.497829 0.233755 Ba\n0.845926 0.808092 0.440023 Ga\n0.078613 0.874211 0.924053 Ga\n0.654074 0.308092 0.440023 Ga\n0.154074 0.191908 0.559977 Ga\n0.578613 0.625789 0.075947 Ga\n0.921387 0.125789 0.075947 Ga\n0.345926 0.691908 0.559977 Ga\n0.421387 0.374211 0.924053 Ga\n0.904486 0.104901 0.372800 Pt\n0.095514 0.895099 0.627200 Pt\n0.169484 0.173427 0.853599 Pt\n0.404486 0.395099 0.627200 Pt\n0.330516 0.673427 0.853599 Pt\n0.830516 0.826573 0.146401 Pt\n0.669484 0.326573 0.146401 Pt\n0.595514 0.604901 0.372800 Pt\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Pt"
],
"chemical_system": "Ba-Ga-Pt",
"density": 9.39220435330071,
"density_atomic": 0.04240343349847136,
"volume": 471.6599187827797,
"volume_molar": 14.202012108800337,
"formula_full": "Ba4 Ga8 Pt8",
"formula_reduced": "Ba(GaPt)2",
"formula_anonymous": "AB2C2",
"energy": -96.7421274,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.974000Z",
"spacegroup": 14
},
{
"id": "mp-29301",
"created_at": "2022-09-04T14:47:44.142499Z",
"structure_string": "Ba8 Ga4 S14\n1.0\n7.221752 0.000000 0.000000\n0.000000 9.145723 0.000000\n0.000000 3.896624 11.318840\nBa Ga S\n8 4 14\ndirect\n0.750000 0.990647 0.387873 Ba\n0.250000 0.009353 0.612127 Ba\n0.750000 0.923985 0.932707 Ba\n0.250000 0.076015 0.067293 Ba\n0.750000 0.468774 0.183244 Ba\n0.250000 0.531226 0.816756 Ba\n0.750000 0.370090 0.609233 Ba\n0.250000 0.629910 0.390767 Ba\n0.750000 0.731540 0.688123 Ga\n0.250000 0.268460 0.311877 Ga\n0.750000 0.312747 0.920051 Ga\n0.250000 0.687253 0.079949 Ga\n0.750000 0.989896 0.656714 S\n0.250000 0.010104 0.343286 S\n0.750000 0.163818 0.113377 S\n0.250000 0.836182 0.886623 S\n0.750000 0.582444 0.889030 S\n0.250000 0.417556 0.110970 S\n0.499842 0.315027 0.411734 S\n0.999842 0.684973 0.588266 S\n0.500158 0.684973 0.588266 S\n0.000158 0.315027 0.411734 S\n0.502667 0.758506 0.165420 S\n0.002667 0.241494 0.834580 S\n0.997333 0.758506 0.165420 S\n0.497333 0.241494 0.834580 S\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Ba-Ga-S",
"density": 4.0568293656701435,
"density_atomic": 0.034778497292682,
"volume": 747.5883670646934,
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"formula_full": "Ba8 Ga4 S14",
"formula_reduced": "Ba4Ga2S7",
"formula_anonymous": "A2B4C7",
"energy": -134.04961018,
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"updated_at": "2021-11-28T01:38:19.202000Z",
"spacegroup": 11
},
{
"id": "mp-18421",
"created_at": "2022-09-04T14:46:14.962047Z",
"structure_string": "Ba8 Ga8 S20\n1.0\n7.525682 7.827525 0.000000\n-7.525682 7.827525 0.000000\n0.000000 2.286001 8.337260\nBa Ga S\n8 8 20\ndirect\n0.018969 0.277563 0.610558 Ba\n0.722437 0.981031 0.889442 Ba\n0.981031 0.722437 0.389442 Ba\n0.277563 0.018969 0.110558 Ba\n0.432488 0.268338 0.605240 Ba\n0.731662 0.567512 0.894760 Ba\n0.567512 0.731662 0.394760 Ba\n0.268338 0.432488 0.105240 Ba\n0.232033 0.622820 0.615553 Ga\n0.377180 0.767967 0.884447 Ga\n0.767967 0.377180 0.384447 Ga\n0.622820 0.232033 0.115553 Ga\n0.227703 0.976490 0.587298 Ga\n0.023510 0.772297 0.912702 Ga\n0.772297 0.023510 0.412702 Ga\n0.976490 0.227703 0.087298 Ga\n0.967425 0.032575 0.250000 S\n0.032575 0.967425 0.750000 S\n0.034050 0.613580 0.765131 S\n0.386420 0.965950 0.734869 S\n0.965950 0.386420 0.234869 S\n0.613580 0.034050 0.265131 S\n0.242053 0.477437 0.462595 S\n0.522563 0.757947 0.037405 S\n0.757947 0.522563 0.537405 S\n0.477437 0.242053 0.962595 S\n0.838598 0.746030 0.087636 S\n0.253970 0.161402 0.412364 S\n0.161402 0.253970 0.912364 S\n0.746030 0.838598 0.587636 S\n0.261481 0.816146 0.441635 S\n0.183854 0.738519 0.058365 S\n0.399590 0.600410 0.750000 S\n0.600410 0.399590 0.250000 S\n0.816146 0.261481 0.941635 S\n0.738519 0.183854 0.558365 S\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.8843535692470352,
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"volume": 982.2536865680902,
"volume_molar": 16.431305451505445,
"formula_full": "Ba8 Ga8 S20",
"formula_reduced": "Ba2Ga2S5",
"formula_anonymous": "A2B2C5",
"energy": -182.37542586,
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"updated_at": "2021-11-28T01:37:30.044000Z",
"spacegroup": 15
},
{
"id": "mp-28252",
"created_at": "2022-09-04T14:41:59.879005Z",
"structure_string": "Ba20 Ga8 S32\n1.0\n6.140946 -11.383255 0.000000\n6.140946 11.383255 0.000000\n0.000000 0.000000 12.029547\nBa Ga S\n20 8 32\ndirect\n0.007181 0.507181 0.750000 Ba\n0.492819 0.992819 0.250000 Ba\n0.992819 0.492819 0.250000 Ba\n0.507181 0.007181 0.750000 Ba\n0.064049 0.259677 0.505020 Ba\n0.435951 0.240323 0.005020 Ba\n0.759677 0.564049 0.994980 Ba\n0.740323 0.935951 0.494980 Ba\n0.935951 0.740323 0.494980 Ba\n0.564049 0.759677 0.994980 Ba\n0.240323 0.435951 0.005020 Ba\n0.259677 0.064049 0.505020 Ba\n0.394131 0.597044 0.340418 Ba\n0.105869 0.902956 0.840418 Ba\n0.097044 0.894131 0.159582 Ba\n0.402956 0.605869 0.659582 Ba\n0.605869 0.402956 0.659582 Ba\n0.894131 0.097044 0.159582 Ba\n0.902956 0.105869 0.840418 Ba\n0.597044 0.394131 0.340418 Ba\n0.750202 0.249798 0.500000 Ga\n0.749798 0.250202 0.000000 Ga\n0.249798 0.750202 0.500000 Ga\n0.250202 0.749798 0.000000 Ga\n0.187469 0.187469 0.232525 Ga\n0.312531 0.312531 0.732525 Ga\n0.687469 0.687469 0.267475 Ga\n0.812531 0.812531 0.767475 Ga\n0.144839 0.144839 0.041216 S\n0.355161 0.355161 0.541216 S\n0.644839 0.644839 0.458784 S\n0.855161 0.855161 0.958784 S\n0.835985 0.652446 0.741922 S\n0.664015 0.847554 0.241922 S\n0.152446 0.335985 0.758078 S\n0.347554 0.164015 0.258078 S\n0.164015 0.347554 0.258078 S\n0.335985 0.152446 0.758078 S\n0.847554 0.664015 0.241922 S\n0.652446 0.835985 0.741922 S\n0.959319 0.335278 0.003419 S\n0.540681 0.164722 0.503419 S\n0.030815 0.030815 0.348139 S\n0.835278 0.459319 0.496581 S\n0.040681 0.664722 0.996581 S\n0.459319 0.835278 0.496581 S\n0.164722 0.540681 0.503419 S\n0.335278 0.959319 0.003419 S\n0.812758 0.186466 0.352186 S\n0.687242 0.313534 0.852186 S\n0.686466 0.312758 0.147814 S\n0.813534 0.187242 0.647814 S\n0.187242 0.813534 0.647814 S\n0.312758 0.686466 0.147814 S\n0.313534 0.687242 0.852186 S\n0.186466 0.812758 0.352186 S\n0.969185 0.969185 0.651861 S\n0.530815 0.530815 0.151861 S\n0.469185 0.469185 0.848139 S\n0.664722 0.040681 0.996581 S\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Ba-Ga-S",
"density": 4.275594409595212,
"density_atomic": 0.03567551393747488,
"volume": 1681.8258064945148,
"volume_molar": 16.880319567517482,
"formula_full": "Ba20 Ga8 S32",
"formula_reduced": "Ba5(GaS4)2",
"formula_anonymous": "A2B5C8",
"energy": -310.91165263,
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"spacegroup": 64
},
{
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{
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{
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{
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]
}