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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10140",
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"results": [
{
"id": "mp-1281748",
"created_at": "2022-09-04T14:44:21.649283Z",
"structure_string": "Li4 Ni4 O8\n1.0\n-0.000188 4.034353 -0.000054\n2.072966 -2.017328 4.112461\n6.218961 2.016957 -4.113412\nLi Ni O\n4 4 8\ndirect\n0.250147 0.625542 0.125155 Li\n0.249984 0.125199 0.625141 Li\n0.499837 0.249432 0.249838 Li\n0.500004 0.749782 0.749853 Li\n0.999898 0.499569 0.499765 Ni\n0.750134 0.375432 0.875239 Ni\n0.999626 0.999300 0.000056 Ni\n0.750430 0.875766 0.374954 Ni\n0.770373 0.656586 0.115644 O\n0.770488 0.155893 0.614782 O\n0.230654 0.845773 0.384586 O\n0.230181 0.345086 0.884837 O\n0.519949 0.529865 0.490100 O\n0.519490 0.029204 0.990341 O\n0.979444 0.218420 0.259427 O\n0.979361 0.719151 0.760281 O\n",
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"spacegroup": 74
},
{
"id": "mp-1255599",
"created_at": "2022-09-04T14:44:20.620136Z",
"structure_string": "Mg14 Si8\n1.0\n6.397334 0.186670 1.305852\n0.089360 4.208070 -1.256378\n-1.369338 2.390466 15.347904\nMg Si\n14 8\ndirect\n0.179464 0.414126 0.893173 Mg\n0.725744 0.797858 0.654222 Mg\n0.956733 0.219837 0.511040 Mg\n0.077362 0.319705 0.698943 Mg\n0.703688 0.395614 0.861376 Mg\n0.049958 0.104859 0.294683 Mg\n0.534240 0.130064 0.331753 Mg\n0.441008 0.235940 0.542563 Mg\n0.411936 0.957565 0.977577 Mg\n0.904478 0.961184 0.988894 Mg\n0.622380 0.501894 0.073613 Mg\n0.104970 0.527258 0.110194 Mg\n0.245486 0.668724 0.414451 Mg\n0.738869 0.680433 0.430680 Mg\n0.784363 0.046894 0.162630 Si\n0.996004 0.876610 0.813379 Si\n0.497112 0.328367 0.715767 Si\n0.367410 0.582608 0.242977 Si\n0.395051 0.046176 0.158889 Si\n0.382313 0.863331 0.796886 Si\n0.123033 0.756239 0.582737 Si\n0.758383 0.588294 0.247204 Si\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.1308783907728484,
"density_atomic": 0.049971128898006215,
"volume": 440.2542124854372,
"volume_molar": 12.051240171682968,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -63.569483000000005,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.666000Z",
"spacegroup": 8
},
{
"id": "mp-5908",
"created_at": "2022-09-04T14:44:20.784731Z",
"structure_string": "Ce2 As2 S2\n1.0\n3.945954 0.000000 0.000000\n0.000000 3.945954 0.000000\n0.000000 0.000000 8.395190\nCe As S\n2 2 2\ndirect\n0.500000 0.000000 0.288409 Ce\n0.000000 0.500000 0.711591 Ce\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.500000 0.000000 0.634032 S\n0.000000 0.500000 0.365968 S\n",
"nsites": 6,
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"elements": [
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"As",
"S"
],
"chemical_system": "As-Ce-S",
"density": 6.278007675452942,
"density_atomic": 0.045900422650757194,
"volume": 130.7177505891881,
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"formula_full": "Ce2 As2 S2",
"formula_reduced": "CeAsS",
"formula_anonymous": "ABC",
"energy": -39.84170945,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.359000Z",
"spacegroup": 129
},
{
"id": "mp-978853",
"created_at": "2022-09-04T14:44:20.796650Z",
"structure_string": "Sr1 Ge2 Ir2\n1.0\n-2.117349 2.117349 5.417803\n2.117349 -2.117349 5.417803\n2.117349 2.117349 -5.417803\nSr Ge Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.370150 0.370150 0.000000 Ge\n0.629850 0.629850 0.000000 Ge\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ge-Ir-Sr",
"density": 10.551184011364969,
"density_atomic": 0.05146380672622891,
"volume": 97.15565788979448,
"volume_molar": 11.70170094885494,
"formula_full": "Sr1 Ge2 Ir2",
"formula_reduced": "Sr(GeIr)2",
"formula_anonymous": "AB2C2",
"energy": -31.8768606,
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"energy_uncorrected": -31.8768606,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:21.366000Z",
"spacegroup": 139
},
{
"id": "mp-1038976",
"created_at": "2022-09-04T14:44:20.861235Z",
"structure_string": "Ce1 Mg5\n1.0\n1.590900 -2.755519 0.000000\n1.590900 2.755519 0.000000\n0.000000 0.000000 16.136789\nCe Mg\n1 5\ndirect\n0.666667 0.333333 0.000000 Ce\n0.000000 0.000000 0.821234 Mg\n0.666667 0.333333 0.661784 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.338216 Mg\n0.000000 0.000000 0.178766 Mg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ce-Mg",
"density": 3.07087041237121,
"density_atomic": 0.042408981509953404,
"volume": 141.47946464104066,
"volume_molar": 14.200154178629829,
"formula_full": "Ce1 Mg5",
"formula_reduced": "CeMg5",
"formula_anonymous": "AB5",
"energy": -14.02745951,
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"total_magnetization": 0.0009405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.454000Z",
"spacegroup": 187
},
{
"id": "mp-1074738",
"created_at": "2022-09-04T14:44:20.862040Z",
"structure_string": "Mg8 Si4\n1.0\n4.621584 0.000000 0.000000\n0.000000 6.142438 0.000000\n0.000000 0.000000 7.974263\nMg Si\n8 4\ndirect\n0.250000 0.766238 0.082291 Mg\n0.750000 0.233762 0.917709 Mg\n0.750000 0.733762 0.582291 Mg\n0.250000 0.266238 0.417709 Mg\n0.250000 0.995522 0.741931 Mg\n0.750000 0.004478 0.258069 Mg\n0.750000 0.504478 0.241931 Mg\n0.250000 0.495522 0.758069 Mg\n0.250000 0.258569 0.083670 Si\n0.750000 0.741431 0.916330 Si\n0.750000 0.241431 0.583670 Si\n0.250000 0.758569 0.416330 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2503847922282443,
"density_atomic": 0.05301015308973213,
"volume": 226.37172882121624,
"volume_molar": 11.36035345871594,
"formula_full": "Mg8 Si4",
"formula_reduced": "Mg2Si",
"formula_anonymous": "AB2",
"energy": -34.21975855,
"energy_per_atom": -2.8516465458333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:41.698000Z",
"spacegroup": 62
},
{
"id": "mp-1185246",
"created_at": "2022-09-04T14:44:21.650674Z",
"structure_string": "Li1 Yb2 Cd1\n1.0\n0.000000 3.832413 3.832413\n3.832413 0.000000 3.832413\n3.832413 3.832413 0.000000\nLi Yb Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Yb",
"Cd"
],
"chemical_system": "Cd-Li-Yb",
"density": 6.865282724320901,
"density_atomic": 0.03553146232948679,
"volume": 112.57628416493532,
"volume_molar": 16.948755736974988,
"formula_full": "Li1 Yb2 Cd1",
"formula_reduced": "LiYb2Cd",
"formula_anonymous": "ABC2",
"energy": -6.64133649,
"energy_per_atom": -1.6603341225,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:41.535000Z",
"spacegroup": 225
},
{
"id": "mp-9886",
"created_at": "2022-09-04T14:44:18.015371Z",
"structure_string": "La1 P2 Ru2\n1.0\n-2.026759 2.026759 5.438861\n2.026759 -2.026759 5.438861\n2.026759 2.026759 -5.438861\nLa P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.642716 0.642716 0.000000 P\n0.357284 0.357284 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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"P",
"Ru"
],
"chemical_system": "La-P-Ru",
"density": 7.488148043278911,
"density_atomic": 0.05594970909584589,
"volume": 89.36596956088975,
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"formula_full": "La1 P2 Ru2",
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"formula_anonymous": "AB2C2",
"energy": -39.54958952,
"energy_per_atom": -7.909917903999999,
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"updated_at": "2021-11-28T01:36:28.072000Z",
"spacegroup": 139
},
{
"id": "mp-1227393",
"created_at": "2022-09-04T14:44:18.007283Z",
"structure_string": "Ba1 Tb2 Mn2 O7\n1.0\n-1.970078 1.970078 10.051807\n1.970078 -1.970078 10.051807\n1.970078 1.970078 -10.051807\nBa Tb Mn O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Ba\n0.682588 0.682588 0.000000 Tb\n0.317412 0.317412 0.000000 Tb\n0.896927 0.896927 0.000000 Mn\n0.103073 0.103073 0.000000 Mn\n0.887861 0.387861 0.500000 O\n0.387861 0.887861 0.500000 O\n0.112139 0.612139 0.500000 O\n0.612139 0.112139 0.500000 O\n0.790526 0.790526 0.000000 O\n0.209474 0.209474 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"Mn",
"O"
],
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"formula_full": "Ba1 Tb2 Mn2 O7",
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"spacegroup": 139
},
{
"id": "mp-1021656",
"created_at": "2022-09-04T14:44:22.350212Z",
"structure_string": "Li1 Ce1 Mg6\n1.0\n6.752393 -0.013909 0.000000\n-3.388242 5.868607 0.000000\n0.000000 0.000000 5.213423\nLi Ce Mg\n1 1 6\ndirect\n0.176684 0.338342 0.250000 Li\n0.174473 0.837236 0.250000 Ce\n0.659196 0.345772 0.250000 Mg\n0.659196 0.813423 0.250000 Mg\n0.335875 0.180108 0.750000 Mg\n0.335875 0.655768 0.750000 Mg\n0.830477 0.165239 0.750000 Mg\n0.828222 0.664112 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.356949560463722,
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"volume": 206.3473541213951,
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"formula_full": "Li1 Ce1 Mg6",
"formula_reduced": "LiCeMg6",
"formula_anonymous": "ABC6",
"energy": -16.68422028,
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{
"id": "mp-1208547",
"created_at": "2022-09-04T14:44:22.352109Z",
"structure_string": "Tb4 Ga18 Rh6\n1.0\n3.791052 -6.552880 0.000000\n3.791052 6.552880 0.000000\n0.000000 0.000000 9.545004\nTb Ga Rh\n4 18 6\ndirect\n0.996973 0.667724 0.250000 Tb\n0.003027 0.332276 0.750000 Tb\n0.667724 0.996973 0.250000 Tb\n0.332276 0.003027 0.750000 Tb\n0.124889 0.124889 0.250000 Ga\n0.875111 0.875111 0.750000 Ga\n0.000525 0.333804 0.077191 Ga\n0.999475 0.666196 0.922809 Ga\n0.999475 0.666196 0.577191 Ga\n0.333804 0.000525 0.422809 Ga\n0.000525 0.333804 0.422809 Ga\n0.666196 0.999475 0.577191 Ga\n0.666196 0.999475 0.922809 Ga\n0.333804 0.000525 0.077191 Ga\n0.334157 0.334157 0.561408 Ga\n0.665843 0.665843 0.438592 Ga\n0.665843 0.665843 0.061408 Ga\n0.334157 0.334157 0.938592 Ga\n0.337291 0.546620 0.250000 Ga\n0.662709 0.453380 0.750000 Ga\n0.546620 0.337291 0.250000 Ga\n0.453380 0.662709 0.750000 Ga\n0.671631 0.328369 0.000000 Rh\n0.328369 0.671631 0.000000 Rh\n0.328369 0.671631 0.500000 Rh\n0.671631 0.328369 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 28,
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],
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"density": 8.782218933383083,
"density_atomic": 0.059041851007177744,
"volume": 474.2398742985891,
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"formula_full": "Tb4 Ga18 Rh6",
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"formula_anonymous": "A2B3C9",
"energy": -137.24330109,
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"updated_at": "2021-11-28T01:36:33.987000Z",
"spacegroup": 63
},
{
"id": "mp-1025464",
"created_at": "2022-09-04T14:44:20.669495Z",
"structure_string": "Sc3 Ni1 C4\n1.0\n-1.725991 2.186262 5.949225\n1.725991 -2.186262 5.949225\n1.725991 2.186262 -5.949225\nSc Ni C\n3 1 4\ndirect\n0.187109 0.687109 0.500000 Sc\n0.812891 0.312891 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Ni\n0.457807 0.124164 0.333644 C\n0.542193 0.875836 0.666356 C\n0.790520 0.124164 0.666356 C\n0.209480 0.875836 0.333644 C\n",
"nsites": 8,
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"formula_full": "Sc3 Ni1 C4",
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"updated_at": "2021-11-28T01:36:40.250000Z",
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}
]
}