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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=10232",
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"results": [
{
"id": "mp-1112183",
"created_at": "2022-09-04T14:41:18.084005Z",
"structure_string": "K2 In1 Sb1 Br6\n1.0\n0.000000 5.861444 5.861444\n5.861444 0.000000 5.861444\n5.861444 5.861444 0.000000\nK In Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.759089 0.240911 0.240911 Br\n0.240911 0.240911 0.759089 Br\n0.240911 0.759089 0.759089 Br\n0.240911 0.759089 0.240911 Br\n0.759089 0.240911 0.759089 Br\n0.759089 0.759089 0.240911 Br\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Br-In-K-Sb",
"density": 3.2744198065137335,
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"volume": 402.7577036138036,
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"formula_full": "K2 In1 Sb1 Br6",
"formula_reduced": "K2InSbBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:14.141000Z",
"spacegroup": 225
},
{
"id": "mp-1023211",
"created_at": "2022-09-04T14:42:53.267136Z",
"structure_string": "Ca2 La2 Mg12\n1.0\n5.352721 0.000000 0.000000\n0.000000 7.316394 0.000000\n0.000000 0.000000 11.371870\nCa La Mg\n2 2 12\ndirect\n0.500000 0.000000 0.161867 Ca\n0.500000 0.500000 0.661867 Ca\n0.500000 0.000000 0.655044 La\n0.500000 0.500000 0.155044 La\n0.500000 0.256740 0.415518 Mg\n0.500000 0.743260 0.415518 Mg\n0.000000 0.251030 0.581118 Mg\n0.000000 0.748970 0.581118 Mg\n0.000000 0.000000 0.347173 Mg\n0.000000 0.000000 0.842640 Mg\n0.500000 0.756740 0.915518 Mg\n0.500000 0.243260 0.915518 Mg\n0.000000 0.751030 0.081118 Mg\n0.000000 0.248970 0.081118 Mg\n0.000000 0.500000 0.847173 Mg\n0.000000 0.500000 0.342640 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"La",
"Mg"
],
"chemical_system": "Ca-La-Mg",
"density": 2.4221974678285436,
"density_atomic": 0.03592662362141558,
"volume": 445.35217582936247,
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"formula_full": "Ca2 La2 Mg12",
"formula_reduced": "CaLaMg6",
"formula_anonymous": "ABC6",
"energy": -32.69258976,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.429000Z",
"spacegroup": 38
},
{
"id": "mp-1028092",
"created_at": "2022-09-04T14:48:24.870741Z",
"structure_string": "Li1 Mg14 Mn1\n1.0\n6.329300 -0.000000 -0.000000\n-3.164650 5.481334 0.000000\n0.000000 0.000000 10.083593\nLi Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Li\n0.167429 0.833714 0.125000 Mg\n0.167890 0.833945 0.625000 Mg\n0.666286 0.332571 0.125000 Mg\n0.666055 0.332110 0.625000 Mg\n0.666286 0.833714 0.125000 Mg\n0.666055 0.833945 0.625000 Mg\n0.330140 0.169860 0.372493 Mg\n0.330140 0.169860 0.877507 Mg\n0.330140 0.660282 0.372493 Mg\n0.330140 0.660282 0.877507 Mg\n0.839718 0.169860 0.372493 Mg\n0.839718 0.169860 0.877507 Mg\n0.833333 0.666667 0.375513 Mg\n0.833333 0.666667 0.874487 Mg\n0.166667 0.333333 0.125000 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Mn"
],
"chemical_system": "Li-Mg-Mn",
"density": 1.9088811252640474,
"density_atomic": 0.04573647895911787,
"volume": 349.83016542007533,
"volume_molar": 13.167040614086114,
"formula_full": "Li1 Mg14 Mn1",
"formula_reduced": "LiMg14Mn",
"formula_anonymous": "ABC14",
"energy": -32.69003023,
"energy_per_atom": -2.043126889375,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:34.752000Z",
"spacegroup": 187
},
{
"id": "mp-1110642",
"created_at": "2022-09-04T14:41:58.396860Z",
"structure_string": "Cs2 Na1 Ga1 Br6\n1.0\n0.000000 5.575277 5.575277\n5.575277 0.000000 5.575277\n5.575277 5.575277 0.000000\nCs Na Ga Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.768041 0.231959 0.231959 Br\n0.231959 0.231959 0.768041 Br\n0.231959 0.768041 0.768041 Br\n0.231959 0.768041 0.231959 Br\n0.768041 0.231959 0.768041 Br\n0.768041 0.768041 0.231959 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Ga",
"Br"
],
"chemical_system": "Br-Cs-Ga-Na",
"density": 4.014547976134524,
"density_atomic": 0.028851650031495295,
"volume": 346.6006273153775,
"volume_molar": 20.87277765197504,
"formula_full": "Cs2 Na1 Ga1 Br6",
"formula_reduced": "Cs2NaGaBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.68987886,
"energy_per_atom": -3.268987886,
"energy_above_hull": null,
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"band_gap": 1.6072,
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"total_magnetization": 0.0005783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.058000Z",
"spacegroup": 225
},
{
"id": "mp-1147542",
"created_at": "2022-09-04T14:46:24.007619Z",
"structure_string": "Ba2 Cu1 S2 Br2\n1.0\n-2.347163 2.347163 8.982136\n2.347163 -2.347163 8.982136\n2.347163 2.347163 -8.982136\nBa Cu S Br\n2 1 2 2\ndirect\n0.379507 0.379507 0.000000 Ba\n0.620493 0.620493 0.000000 Ba\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 S\n0.500000 0.000000 0.500000 S\n0.183067 0.183067 0.000000 Br\n0.816933 0.816933 0.000000 Br\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"S",
"Br"
],
"chemical_system": "Ba-Br-Cu-S",
"density": 4.71591450224777,
"density_atomic": 0.03536485821654659,
"volume": 197.93660580052386,
"volume_molar": 17.02860145267696,
"formula_full": "Ba2 Cu1 S2 Br2",
"formula_reduced": "Ba2Cu(SBr)2",
"formula_anonymous": "AB2C2D2",
"energy": -32.68986056,
"energy_per_atom": -4.66998008,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -30.61586056,
"band_gap": 0.0,
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"total_magnetization": 0.0001093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.513000Z",
"spacegroup": 139
},
{
"id": "mp-1205879",
"created_at": "2022-09-04T14:47:57.178311Z",
"structure_string": "Pr3 Cd3 Au3\n1.0\n4.002585 -6.932680 0.000000\n4.002585 6.932680 0.000000\n0.000000 0.000000 4.047711\nPr Cd Au\n3 3 3\ndirect\n0.591483 0.000000 0.000000 Pr\n0.000000 0.591483 0.000000 Pr\n0.408517 0.408517 0.000000 Pr\n0.255488 0.000000 0.500000 Cd\n0.000000 0.255488 0.500000 Cd\n0.744512 0.744512 0.500000 Cd\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Cd",
"Au"
],
"chemical_system": "Au-Cd-Pr",
"density": 9.985661332617742,
"density_atomic": 0.04006464499170776,
"volume": 224.63695864178362,
"volume_molar": 15.031059831545772,
"formula_full": "Pr3 Cd3 Au3",
"formula_reduced": "PrCdAu",
"formula_anonymous": "ABC",
"energy": -32.68959496,
"energy_per_atom": -3.632177217777778,
"energy_above_hull": null,
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"energy_uncorrected": -32.68959496,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.794000Z",
"spacegroup": 189
},
{
"id": "mp-676414",
"created_at": "2022-09-04T14:47:01.712984Z",
"structure_string": "Al4 C1 O1\n1.0\n2.929652 0.000000 0.000000\n-0.001650 5.123208 0.000000\n-0.131582 -0.113719 5.177765\nAl C O\n4 1 1\ndirect\n0.028720 0.782584 0.602442 Al\n0.552210 0.918682 0.085968 Al\n0.541116 0.225534 0.575511 Al\n0.044238 0.452543 0.028101 Al\n0.534267 0.568458 0.776855 C\n0.547039 0.286937 0.219450 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Al",
"C",
"O"
],
"chemical_system": "Al-C-O",
"density": 2.90458464520529,
"density_atomic": 0.07720597128122304,
"volume": 77.7141962005112,
"volume_molar": 7.800097142828927,
"formula_full": "Al4 C1 O1",
"formula_reduced": "Al4CO",
"formula_anonymous": "ABC4",
"energy": -32.68349837,
"energy_per_atom": -5.447249728333333,
"energy_above_hull": null,
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"energy_uncorrected": -31.996498370000005,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.656000Z",
"spacegroup": 1
},
{
"id": "mp-1028087",
"created_at": "2022-09-04T14:42:48.745743Z",
"structure_string": "Y1 Mg14 Cu1\n1.0\n6.405755 -0.000000 -0.000000\n-3.202877 5.547546 -0.000000\n0.000000 0.000000 10.239678\nY Mg Cu\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.179187 0.839593 0.125000 Mg\n0.162795 0.831397 0.625000 Mg\n0.660407 0.320813 0.125000 Mg\n0.668603 0.337205 0.625000 Mg\n0.660407 0.839593 0.125000 Mg\n0.668603 0.831397 0.625000 Mg\n0.329206 0.170794 0.388926 Mg\n0.329206 0.170794 0.861074 Mg\n0.329206 0.658412 0.388926 Mg\n0.329206 0.658412 0.861074 Mg\n0.841588 0.170794 0.388926 Mg\n0.841588 0.170794 0.861074 Mg\n0.833333 0.666667 0.369105 Mg\n0.833333 0.666667 0.880895 Mg\n0.166667 0.333333 0.625000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Y",
"density": 2.248502542380746,
"density_atomic": 0.04397060553044808,
"volume": 363.8794555358254,
"volume_molar": 13.695833130680638,
"formula_full": "Y1 Mg14 Cu1",
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"updated_at": "2021-11-28T01:35:56.010000Z",
"spacegroup": 187
},
{
"id": "mp-1008527",
"created_at": "2022-09-04T14:42:13.651610Z",
"structure_string": "B2 C1 N1\n1.0\n2.525461 0.000000 0.000000\n0.000000 2.525461 0.000000\n0.000000 0.000000 3.968271\nB C N\n2 1 1\ndirect\n0.000000 0.500000 0.730474 B\n0.500000 0.000000 0.269526 B\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 N\n",
"nsites": 4,
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"elements": [
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"chemical_system": "B-C-N",
"density": 3.125595154250968,
"density_atomic": 0.15804375356682066,
"volume": 25.30944697101747,
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"formula_full": "B2 C1 N1",
"formula_reduced": "B2CN",
"formula_anonymous": "ABC2",
"energy": -32.67849664,
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"updated_at": "2021-11-28T01:35:38.918000Z",
"spacegroup": 115
},
{
"id": "mp-1112943",
"created_at": "2022-09-04T14:43:18.814150Z",
"structure_string": "Cs2 Ag1 Sb1 Br6\n1.0\n0.000000 5.689253 5.689253\n5.689253 0.000000 5.689253\n5.689253 5.689253 0.000000\nCs Ag Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.751554 0.248446 0.248446 Br\n0.248446 0.248446 0.751554 Br\n0.248446 0.751554 0.751554 Br\n0.248446 0.751554 0.248446 Br\n0.751554 0.248446 0.751554 Br\n0.751554 0.751554 0.248446 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sb",
"Br"
],
"chemical_system": "Ag-Br-Cs-Sb",
"density": 4.395385730695127,
"density_atomic": 0.027152152410641724,
"volume": 368.29492736939363,
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"formula_full": "Cs2 Ag1 Sb1 Br6",
"formula_reduced": "Cs2AgSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.67772011,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:08.131000Z",
"spacegroup": 225
},
{
"id": "mp-1028354",
"created_at": "2022-09-04T14:40:55.233131Z",
"structure_string": "Mg14 Ni1 B1\n1.0\n6.289788 -0.076559 0.000000\n-3.211196 5.561955 0.000000\n0.000000 0.000000 9.591309\nMg Ni B\n14 1 1\ndirect\n0.181768 0.340883 0.625000 Mg\n0.178417 0.839208 0.625000 Mg\n0.763704 0.387514 0.125000 Mg\n0.661506 0.332202 0.625000 Mg\n0.763704 0.876189 0.125000 Mg\n0.661506 0.829303 0.625000 Mg\n0.306205 0.143826 0.313376 Mg\n0.306205 0.143826 0.936624 Mg\n0.306205 0.662380 0.313376 Mg\n0.306205 0.662380 0.936624 Mg\n0.835004 0.167503 0.375478 Mg\n0.835004 0.167503 0.874522 Mg\n0.827070 0.663535 0.375556 Mg\n0.827070 0.663535 0.874444 Mg\n0.130765 0.315382 0.125000 Ni\n0.109662 0.804830 0.125000 B\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "B-Mg-Ni",
"density": 2.0422802117946968,
"density_atomic": 0.048022126950011575,
"volume": 333.1797447592259,
"volume_molar": 12.540345758255818,
"formula_full": "Mg14 Ni1 B1",
"formula_reduced": "Mg14NiB",
"formula_anonymous": "ABC14",
"energy": -32.67532125,
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"updated_at": "2021-11-28T01:34:59.551000Z",
"spacegroup": 38
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{
"id": "mp-1543",
"created_at": "2022-09-04T14:45:09.612256Z",
"structure_string": "Ge4 Pt2\n1.0\n2.983373 0.000000 0.000000\n0.000000 5.842736 0.000000\n0.000000 0.000000 6.283324\nGe Pt\n4 2\ndirect\n0.000000 0.832016 0.372486 Ge\n0.000000 0.167984 0.627514 Ge\n0.500000 0.332016 0.127514 Ge\n0.500000 0.667984 0.872486 Ge\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ge-Pt",
"density": 10.32070676394595,
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"formula_full": "Ge4 Pt2",
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"energy": -32.67511227,
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"updated_at": "2021-11-28T01:36:58.338000Z",
"spacegroup": 58
}
]
}