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{
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"results": [
{
"id": "mp-1218909",
"created_at": "2022-09-04T14:39:18.855277Z",
"structure_string": "Sn1 Te5 Pb4\n1.0\n18.775811 -2.329464 0.000000\n18.775811 2.329464 0.000000\n18.486801 0.000000 4.024386\nSn Te Pb\n1 5 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.699239 0.699239 0.699239 Te\n0.500000 0.500000 0.500000 Te\n0.099948 0.099948 0.099948 Te\n0.300761 0.300761 0.300761 Te\n0.900052 0.900052 0.900052 Te\n0.600032 0.600032 0.600032 Pb\n0.199982 0.199982 0.199982 Pb\n0.800018 0.800018 0.800018 Pb\n0.399968 0.399968 0.399968 Pb\n",
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"density": 7.478831519575706,
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"volume": 352.03377540912055,
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"formula_full": "Sn1 Te5 Pb4",
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{
"id": "mp-1018654",
"created_at": "2022-09-04T14:40:40.349263Z",
"structure_string": "Ba2 Mg2 Sn2\n1.0\n5.002261 0.000000 0.000000\n0.000000 5.002261 0.000000\n0.000000 0.000000 8.441304\nBa Mg Sn\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.640638 Mg\n0.500000 0.000000 0.359362 Mg\n0.000000 0.500000 0.302619 Sn\n0.500000 0.000000 0.697381 Sn\n",
"nsites": 6,
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"density": 4.407831900566198,
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"formula_full": "Ba2 Mg2 Sn2",
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"spacegroup": 129
},
{
"id": "mp-669328",
"created_at": "2022-09-04T14:44:01.772691Z",
"structure_string": "Re4 Te12 Br20\n1.0\n8.893907 0.000000 0.000000\n0.000000 11.633709 0.000000\n0.000000 3.515482 12.250615\nRe Te Br\n4 12 20\ndirect\n0.860995 0.222707 0.212481 Re\n0.079740 0.365041 0.281596 Re\n0.579740 0.634959 0.718404 Re\n0.360995 0.777293 0.787519 Re\n0.815776 0.071297 0.081634 Te\n0.283511 0.638446 0.654450 Te\n0.455397 0.566798 0.914841 Te\n0.260320 0.387583 0.450063 Te\n0.965686 0.166799 0.421417 Te\n0.783511 0.361554 0.345550 Te\n0.151164 0.191670 0.190490 Te\n0.465686 0.833201 0.578583 Te\n0.651164 0.808330 0.809510 Te\n0.315776 0.928703 0.918366 Te\n0.760320 0.612417 0.549937 Te\n0.955397 0.433202 0.085159 Te\n0.988403 0.887401 0.143068 Br\n0.569571 0.420072 0.681367 Br\n0.622492 0.275587 0.083279 Br\n0.938029 0.794778 0.492872 Br\n0.593859 0.666577 0.373980 Br\n0.093859 0.333423 0.626020 Br\n0.438029 0.205222 0.507128 Br\n0.682574 0.037337 0.298430 Br\n0.955108 0.163224 0.898172 Br\n0.234143 0.994578 0.351167 Br\n0.455108 0.836776 0.101828 Br\n0.122492 0.724413 0.916721 Br\n0.488403 0.112599 0.856932 Br\n0.354978 0.446236 0.221738 Br\n0.182574 0.962663 0.701570 Br\n0.748443 0.593407 0.105026 Br\n0.734143 0.005422 0.648833 Br\n0.248443 0.406593 0.894974 Br\n0.854978 0.553764 0.778262 Br\n0.069571 0.579928 0.318633 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Re",
"Te",
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],
"chemical_system": "Br-Re-Te",
"density": 5.075188173016218,
"density_atomic": 0.0284010128935566,
"volume": 1267.5604259229572,
"volume_molar": 21.203964740871115,
"formula_full": "Re4 Te12 Br20",
"formula_reduced": "ReTe3Br5",
"formula_anonymous": "AB3C5",
"energy": -140.98260034,
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"updated_at": "2021-11-28T01:36:32.968000Z",
"spacegroup": 4
},
{
"id": "mp-10643",
"created_at": "2022-09-04T14:43:08.520340Z",
"structure_string": "Sm2 Se2\n1.0\n2.326790 -4.030118 0.000000\n2.326790 4.030118 0.000000\n0.000000 0.000000 7.509929\nSm Se\n2 2\ndirect\n0.666667 0.333333 0.498570 Sm\n0.333333 0.666667 0.998570 Sm\n0.666667 0.333333 0.876430 Se\n0.333333 0.666667 0.376430 Se\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Se-Sm",
"density": 5.407297302951275,
"density_atomic": 0.02840005712610692,
"volume": 140.84478711569128,
"volume_molar": 21.204678333073183,
"formula_full": "Sm2 Se2",
"formula_reduced": "SmSe",
"formula_anonymous": "AB",
"energy": -22.46862445,
"energy_per_atom": -5.6171561125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:03.835000Z",
"spacegroup": 186
},
{
"id": "mp-1210155",
"created_at": "2022-09-04T14:41:45.775429Z",
"structure_string": "Na4 Al4 Br16\n1.0\n7.662034 0.000000 0.000000\n0.000000 7.696717 0.000000\n0.000000 0.000000 14.330153\nNa Al Br\n4 4 16\ndirect\n0.551466 0.750000 0.849147 Na\n0.448534 0.250000 0.150853 Na\n0.051466 0.250000 0.650853 Na\n0.948534 0.750000 0.349147 Na\n0.796980 0.750000 0.601388 Al\n0.203020 0.250000 0.398612 Al\n0.296980 0.250000 0.898612 Al\n0.703020 0.750000 0.101388 Al\n0.088516 0.750000 0.557068 Br\n0.911484 0.250000 0.442932 Br\n0.588516 0.250000 0.942932 Br\n0.411484 0.750000 0.057068 Br\n0.736225 0.507261 0.695449 Br\n0.263775 0.492739 0.304551 Br\n0.236225 0.492739 0.804551 Br\n0.263775 0.007261 0.304551 Br\n0.763775 0.507261 0.195449 Br\n0.736225 0.992739 0.695449 Br\n0.763775 0.992739 0.195449 Br\n0.236225 0.007261 0.804551 Br\n0.873262 0.750000 0.968849 Br\n0.126738 0.250000 0.031151 Br\n0.373262 0.250000 0.531151 Br\n0.626738 0.750000 0.468849 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Al",
"Br"
],
"chemical_system": "Al-Br-Na",
"density": 2.9048634149588834,
"density_atomic": 0.028399508327026157,
"volume": 845.0850530099001,
"volume_molar": 21.205088097490332,
"formula_full": "Na4 Al4 Br16",
"formula_reduced": "NaAlBr4",
"formula_anonymous": "ABC4",
"energy": -86.72547503999999,
"energy_per_atom": -3.6135614599999997,
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"updated_at": "2021-11-28T01:35:21.720000Z",
"spacegroup": 62
},
{
"id": "mp-1227380",
"created_at": "2022-09-04T14:39:31.616661Z",
"structure_string": "Ca1 Y2 Te4\n1.0\n4.422032 0.000000 0.000000\n0.000000 7.543797 0.000000\n0.000000 2.379212 7.388848\nCa Y Te\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.759831 0.244902 Te\n0.000000 0.254051 0.237766 Te\n0.500000 0.240169 0.755098 Te\n0.000000 0.745949 0.762234 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ca",
"Y",
"Te"
],
"chemical_system": "Ca-Te-Y",
"density": 4.906419283375589,
"density_atomic": 0.028399417558141894,
"volume": 246.48392825905523,
"volume_molar": 21.205155872196748,
"formula_full": "Ca1 Y2 Te4",
"formula_reduced": "Ca(YTe2)2",
"formula_anonymous": "AB2C4",
"energy": -39.59146586,
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"total_magnetization": 9e-06,
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"updated_at": "2021-11-28T01:34:26.683000Z",
"spacegroup": 10
},
{
"id": "mp-568616",
"created_at": "2022-09-04T14:45:42.210846Z",
"structure_string": "Nb4 Br10\n1.0\n5.290974 -7.687882 0.000000\n5.290974 7.687882 0.000000\n0.000000 0.000000 6.059831\nNb Br\n4 10\ndirect\n0.864621 0.864621 0.000000 Nb\n0.864621 0.864621 0.500000 Nb\n0.135379 0.135379 0.500000 Nb\n0.135379 0.135379 0.000000 Nb\n0.039968 0.318041 0.750000 Br\n0.387477 0.251030 0.750000 Br\n0.887604 0.112396 0.250000 Br\n0.112396 0.887604 0.750000 Br\n0.251030 0.387477 0.250000 Br\n0.748970 0.612523 0.750000 Br\n0.318041 0.039968 0.250000 Br\n0.612523 0.748970 0.250000 Br\n0.681959 0.960032 0.750000 Br\n0.960032 0.681959 0.250000 Br\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Nb",
"density": 3.943202497713808,
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"volume": 492.98402276034756,
"volume_molar": 21.205851267813262,
"formula_full": "Nb4 Br10",
"formula_reduced": "Nb2Br5",
"formula_anonymous": "A2B5",
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"spacegroup": 63
},
{
"id": "mp-1193282",
"created_at": "2022-09-04T14:46:22.890441Z",
"structure_string": "Cs12 Fe4 S12\n1.0\n3.769055 -9.644084 0.000000\n3.769055 9.644084 0.000000\n0.000000 0.000000 13.562638\nCs Fe S\n12 4 12\ndirect\n0.875002 0.875002 0.684407 Cs\n0.124998 0.124998 0.315593 Cs\n0.624998 0.624998 0.184407 Cs\n0.375002 0.375002 0.815593 Cs\n0.167580 0.521545 0.125219 Cs\n0.478455 0.832420 0.874781 Cs\n0.978455 0.332420 0.625219 Cs\n0.667580 0.021545 0.374781 Cs\n0.832420 0.478455 0.874781 Cs\n0.521545 0.167580 0.125219 Cs\n0.021545 0.667580 0.374781 Cs\n0.332420 0.978455 0.625219 Cs\n0.926287 0.073713 0.000000 Fe\n0.426287 0.573713 0.500000 Fe\n0.073713 0.926287 0.000000 Fe\n0.573713 0.426287 0.500000 Fe\n0.289870 0.289870 0.560668 S\n0.710130 0.710130 0.439332 S\n0.210130 0.210130 0.060668 S\n0.789870 0.789870 0.939332 S\n0.733323 0.014532 0.117397 S\n0.985468 0.266677 0.882603 S\n0.485468 0.766677 0.617397 S\n0.233323 0.514532 0.382603 S\n0.266677 0.985468 0.882603 S\n0.014532 0.733323 0.117397 S\n0.514532 0.233323 0.382603 S\n0.766677 0.485468 0.617397 S\n",
"nsites": 28,
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"elements": [
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"Fe",
"S"
],
"chemical_system": "Cs-Fe-S",
"density": 3.7102312684752876,
"density_atomic": 0.028398173364997965,
"volume": 985.978909281231,
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"formula_full": "Cs12 Fe4 S12",
"formula_reduced": "Cs3FeS3",
"formula_anonymous": "AB3C3",
"energy": -125.47192311,
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"updated_at": "2021-11-28T01:37:32.447000Z",
"spacegroup": 64
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{
"id": "mp-1100426",
"created_at": "2022-09-04T14:42:54.912716Z",
"structure_string": "Sr1 Li1 Sb1\n1.0\n0.000000 3.752120 3.752120\n3.752120 0.000000 3.752120\n3.752120 3.752120 0.000000\nSr Li Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 3,
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"elements": [
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"Li",
"Sb"
],
"chemical_system": "Li-Sb-Sr",
"density": 3.400068175055444,
"density_atomic": 0.028396257160686427,
"volume": 105.64772614305626,
"volume_molar": 21.207515926913892,
"formula_full": "Sr1 Li1 Sb1",
"formula_reduced": "SrLiSb",
"formula_anonymous": "ABC",
"energy": -9.02756605,
"energy_per_atom": -3.0091886833333334,
"energy_above_hull": null,
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"energy_uncorrected": -8.83556605,
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"total_magnetization": 9.81e-05,
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"updated_at": "2021-11-28T01:35:55.858000Z",
"spacegroup": 216
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{
"id": "mp-770392",
"created_at": "2022-09-04T14:41:19.923549Z",
"structure_string": "Ba4 La4 Br20\n1.0\n7.651368 0.000000 0.000000\n0.000000 10.897374 0.000000\n0.000000 0.000000 11.826192\nBa La Br\n4 4 20\ndirect\n0.250000 0.626256 0.172934 Ba\n0.750000 0.126256 0.327066 Ba\n0.250000 0.873744 0.672934 Ba\n0.750000 0.373744 0.827066 Ba\n0.250000 0.151451 0.029514 La\n0.750000 0.651451 0.470486 La\n0.250000 0.348549 0.529514 La\n0.750000 0.848549 0.970486 La\n0.981076 0.338322 0.061196 Br\n0.518924 0.338322 0.061196 Br\n0.000524 0.963066 0.144528 Br\n0.499476 0.963066 0.144528 Br\n0.250000 0.188637 0.294288 Br\n0.750000 0.688637 0.205712 Br\n0.999476 0.463066 0.355472 Br\n0.500524 0.463066 0.355472 Br\n0.018924 0.838322 0.438804 Br\n0.481076 0.838322 0.438804 Br\n0.981076 0.161678 0.561196 Br\n0.518924 0.161678 0.561196 Br\n0.000524 0.536934 0.644528 Br\n0.499476 0.536934 0.644528 Br\n0.250000 0.311363 0.794288 Br\n0.750000 0.811363 0.705712 Br\n0.500524 0.036934 0.855472 Br\n0.999476 0.036934 0.855472 Br\n0.481076 0.661678 0.938804 Br\n0.018924 0.661678 0.938804 Br\n",
"nsites": 28,
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"elements": [
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"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.551880567882774,
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"volume": 986.065744961648,
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"formula_full": "Ba4 La4 Br20",
"formula_reduced": "BaLaBr5",
"formula_anonymous": "ABC5",
"energy": -127.82375725,
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"spacegroup": 62
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{
"id": "mp-1112670",
"created_at": "2022-09-04T14:41:29.069143Z",
"structure_string": "Cs2 Li1 Tl1 Br6\n1.0\n0.000000 5.604985 5.604985\n5.604985 0.000000 5.604985\n5.604985 5.604985 0.000000\nCs Li Tl 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 Li\n0.000000 0.000000 0.000000 Tl\n0.749796 0.250204 0.250204 Br\n0.250204 0.250204 0.749796 Br\n0.250204 0.749796 0.749796 Br\n0.250204 0.749796 0.250204 Br\n0.749796 0.250204 0.749796 Br\n0.749796 0.749796 0.250204 Br\n",
"nsites": 10,
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"elements": [
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"Li",
"Tl",
"Br"
],
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"density": 4.510322461784112,
"density_atomic": 0.02839531169564622,
"volume": 352.17081281531676,
"volume_molar": 21.208222063374492,
"formula_full": "Cs2 Li1 Tl1 Br6",
"formula_reduced": "Cs2LiTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.52427573,
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"updated_at": "2021-11-28T01:35:27.695000Z",
"spacegroup": 225
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{
"id": "mp-1186614",
"created_at": "2022-09-04T14:42:26.322324Z",
"structure_string": "Pm1 Nd1\n1.0\n1.836402 -3.180741 0.000000\n1.836402 3.180741 0.000000\n0.000000 0.000000 6.029256\nPm Nd\n1 1\ndirect\n0.666667 0.333333 0.000000 Pm\n0.000000 0.000000 0.500000 Nd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pm",
"Nd"
],
"chemical_system": "Nd-Pm",
"density": 6.81899966851447,
"density_atomic": 0.028394891378415766,
"volume": 70.4352051693457,
"volume_molar": 21.208535999463972,
"formula_full": "Pm1 Nd1",
"formula_reduced": "PmNd",
"formula_anonymous": "AB",
"energy": -9.46403948,
"energy_per_atom": -4.73201974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.46403948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.339000Z",
"spacegroup": 187
}
]
}