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{
"count": 146323,
"next": null,
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12193",
"results": [
{
"id": "mp-1175979",
"created_at": "2022-09-04T14:39:23.207803Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.129949 0.000000 0.000000\n2.394358 7.312153 0.000000\n0.828262 0.787902 7.708611\nLi Mn Co O\n9 2 5 16\ndirect\n0.502259 0.939885 0.192958 Li\n0.500523 0.557144 0.324624 Li\n0.507334 0.807198 0.564727 Li\n0.499529 0.447996 0.671579 Li\n0.501198 0.686005 0.934560 Li\n0.496886 0.313352 0.062912 Li\n0.492947 0.188003 0.439356 Li\n0.497121 0.062216 0.810091 Li\n0.000877 0.502533 0.496785 Li\n0.995342 0.000891 0.002934 Mn\n0.003823 0.623216 0.126186 Mn\n0.991682 0.257555 0.259350 Co\n0.004535 0.868459 0.380078 Co\n0.997103 0.126215 0.622956 Co\n0.004028 0.739286 0.742707 Co\n0.003437 0.374764 0.866249 Co\n0.217773 0.153997 0.036057 O\n0.223282 0.788157 0.146566 O\n0.229990 0.034210 0.403740 O\n0.243295 0.669467 0.533558 O\n0.217523 0.910307 0.794616 O\n0.229008 0.536884 0.914503 O\n0.230933 0.420558 0.263898 O\n0.226571 0.274606 0.667811 O\n0.780549 0.720691 0.329015 O\n0.764092 0.329879 0.460178 O\n0.767018 0.596900 0.727787 O\n0.770215 0.203787 0.854370 O\n0.778336 0.474352 0.089931 O\n0.771685 0.088231 0.207558 O\n0.771125 0.965448 0.594568 O\n0.779982 0.837812 0.977791 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -206.46214481,
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"updated_at": "2021-11-28T01:34:35.416000Z",
"spacegroup": 1
},
{
"id": "mp-973528",
"created_at": "2022-09-04T14:39:23.209396Z",
"structure_string": "K3 Si1\n1.0\n0.000000 4.271744 4.271744\n4.271744 0.000000 4.271744\n4.271744 4.271744 0.000000\nK Si\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "K-Si",
"density": 1.5484932156237479,
"density_atomic": 0.02565750022317684,
"volume": 155.8998330003612,
"volume_molar": 23.47126846971671,
"formula_full": "K3 Si1",
"formula_reduced": "K3Si",
"formula_anonymous": "AB3",
"energy": -7.48202645,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.260000Z",
"spacegroup": 225
},
{
"id": "mp-30449",
"created_at": "2022-09-04T14:39:23.213050Z",
"structure_string": "Mg1 Cu1 Bi1\n1.0\n0.000000 3.216197 3.216197\n3.216197 0.000000 3.216197\n3.216197 3.216197 0.000000\nMg Cu Bi\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cu\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 3,
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"elements": [
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"Cu",
"Bi"
],
"chemical_system": "Bi-Cu-Mg",
"density": 7.4080007002854105,
"density_atomic": 0.045088245026686125,
"volume": 66.53618916026576,
"volume_molar": 13.356343225236888,
"formula_full": "Mg1 Cu1 Bi1",
"formula_reduced": "MgCuBi",
"formula_anonymous": "ABC",
"energy": -9.91645526,
"energy_per_atom": -3.3054850866666663,
"energy_above_hull": null,
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"energy_uncorrected": -9.91645526,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0009904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.352000Z",
"spacegroup": 216
},
{
"id": "mp-752898",
"created_at": "2022-09-04T14:39:23.224883Z",
"structure_string": "Li2 Cu6 F14\n1.0\n3.669861 5.914656 0.000000\n-3.669861 5.914656 0.000000\n0.000000 3.371338 6.081944\nLi Cu F\n2 6 14\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.983089 0.366411 0.312016 F\n0.870922 0.307312 0.001887 F\n0.602950 0.683851 0.101842 F\n0.307312 0.870922 0.501887 F\n0.897674 0.102326 0.750000 F\n0.683851 0.602950 0.601842 F\n0.366411 0.983089 0.812016 F\n0.633589 0.016911 0.187984 F\n0.316149 0.397050 0.398158 F\n0.102326 0.897674 0.250000 F\n0.692688 0.129078 0.498113 F\n0.397050 0.316149 0.898158 F\n0.129078 0.692688 0.998113 F\n0.016911 0.633589 0.687984 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 4.158035101783192,
"density_atomic": 0.08332420180614034,
"volume": 264.02893184845095,
"volume_molar": 7.227360874108267,
"formula_full": "Li2 Cu6 F14",
"formula_reduced": "LiCu3F7",
"formula_anonymous": "AB3C7",
"energy": -99.84271857,
"energy_per_atom": -4.538305389545455,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -93.37471857,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.993909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.832000Z",
"spacegroup": 15
},
{
"id": "mp-570061",
"created_at": "2022-09-04T14:39:23.227646Z",
"structure_string": "Nd24 N8 Cl48\n1.0\n10.579504 0.000000 0.000000\n0.000000 11.360329 0.000000\n0.000000 0.000000 16.512510\nNd N Cl\n24 8 48\ndirect\n0.987754 0.712642 0.548147 Nd\n0.655648 0.462431 0.676911 Nd\n0.487754 0.712642 0.951853 Nd\n0.844352 0.962431 0.676911 Nd\n0.512246 0.212642 0.548147 Nd\n0.640243 0.020698 0.938801 Nd\n0.512246 0.287358 0.048147 Nd\n0.344352 0.962431 0.823089 Nd\n0.859757 0.520698 0.938801 Nd\n0.359757 0.979302 0.061199 Nd\n0.344352 0.537569 0.323089 Nd\n0.640243 0.479302 0.438801 Nd\n0.012246 0.212642 0.951853 Nd\n0.859757 0.979302 0.438801 Nd\n0.140243 0.479302 0.061199 Nd\n0.012246 0.287358 0.451853 Nd\n0.487754 0.787358 0.451853 Nd\n0.655648 0.037569 0.176911 Nd\n0.155648 0.037569 0.323089 Nd\n0.987754 0.787358 0.048147 Nd\n0.844352 0.537569 0.176911 Nd\n0.359757 0.520698 0.561199 Nd\n0.155648 0.462431 0.823089 Nd\n0.140243 0.020698 0.561199 Nd\n0.951495 0.592576 0.060487 N\n0.451495 0.592576 0.439513 N\n0.048505 0.407424 0.939513 N\n0.048505 0.092576 0.439513 N\n0.548505 0.407424 0.560487 N\n0.951495 0.907424 0.560487 N\n0.548505 0.092576 0.060487 N\n0.451495 0.907424 0.939513 N\n0.471378 0.316082 0.374903 Cl\n0.631181 0.933721 0.339850 Cl\n0.251523 0.785558 0.544251 Cl\n0.896003 0.423420 0.772305 Cl\n0.028622 0.683918 0.874903 Cl\n0.834035 0.783597 0.185581 Cl\n0.471378 0.183918 0.874903 Cl\n0.334035 0.716403 0.814419 Cl\n0.528622 0.683918 0.625097 Cl\n0.528622 0.816082 0.125097 Cl\n0.971378 0.183918 0.625097 Cl\n0.356020 0.470817 0.945738 Cl\n0.396003 0.423420 0.727695 Cl\n0.368819 0.433721 0.160150 Cl\n0.131181 0.566279 0.660150 Cl\n0.368819 0.066279 0.660150 Cl\n0.971378 0.316082 0.125097 Cl\n0.251523 0.714442 0.044251 Cl\n0.643980 0.529183 0.054262 Cl\n0.165965 0.216403 0.814419 Cl\n0.603997 0.576580 0.272305 Cl\n0.896003 0.076580 0.272305 Cl\n0.103997 0.576580 0.227695 Cl\n0.165965 0.283597 0.314419 Cl\n0.748477 0.214442 0.455749 Cl\n0.748477 0.285558 0.955749 Cl\n0.868819 0.433721 0.339850 Cl\n0.834035 0.716403 0.685581 Cl\n0.356020 0.029183 0.445738 Cl\n0.028622 0.816082 0.374903 Cl\n0.751523 0.714442 0.455749 Cl\n0.603997 0.923420 0.772305 Cl\n0.643980 0.970817 0.554262 Cl\n0.856020 0.029183 0.054262 Cl\n0.665965 0.283597 0.185581 Cl\n0.631181 0.566279 0.839850 Cl\n0.131181 0.933721 0.160150 Cl\n0.868819 0.066279 0.839850 Cl\n0.751523 0.785558 0.955749 Cl\n0.248477 0.285558 0.544251 Cl\n0.143980 0.529183 0.445738 Cl\n0.143980 0.970817 0.945738 Cl\n0.334035 0.783597 0.314419 Cl\n0.103997 0.923420 0.727695 Cl\n0.665965 0.216403 0.685581 Cl\n0.396003 0.076580 0.227695 Cl\n0.856020 0.470817 0.554262 Cl\n0.248477 0.214442 0.044251 Cl\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Nd",
"N",
"Cl"
],
"chemical_system": "Cl-N-Nd",
"density": 4.414201036499993,
"density_atomic": 0.04031073133128428,
"volume": 1984.5831955401352,
"volume_molar": 14.939299191841624,
"formula_full": "Nd24 N8 Cl48",
"formula_reduced": "Nd3NCl6",
"formula_anonymous": "AB3C6",
"energy": -475.03626098,
"energy_per_atom": -5.93795326225,
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"updated_at": "2021-11-28T01:34:35.631000Z",
"spacegroup": 61
},
{
"id": "mp-1228843",
"created_at": "2022-09-04T14:39:23.247430Z",
"structure_string": "Al1 Sb3 Pb4 O13\n1.0\n6.389333 -3.753919 0.000000\n6.389333 3.753919 0.000000\n4.183796 0.000000 6.116481\nAl Sb Pb O\n1 3 4 13\ndirect\n0.499197 0.499197 0.499197 Al\n0.001075 0.499844 0.499844 Sb\n0.499844 0.499844 0.001075 Sb\n0.499844 0.001075 0.499844 Sb\n0.997647 0.997647 0.997647 Pb\n0.506595 0.997728 0.997728 Pb\n0.997728 0.997728 0.506595 Pb\n0.997728 0.506595 0.997728 Pb\n0.817377 0.430744 0.430744 O\n0.425861 0.824421 0.824421 O\n0.430744 0.430744 0.817377 O\n0.824421 0.824421 0.425861 O\n0.824421 0.425861 0.824421 O\n0.430744 0.817377 0.430744 O\n0.185345 0.567007 0.567007 O\n0.571723 0.177944 0.177944 O\n0.567007 0.567007 0.185345 O\n0.177944 0.177944 0.571723 O\n0.177944 0.571723 0.177944 O\n0.567007 0.185345 0.567007 O\n0.124804 0.124804 0.124804 O\n",
"nsites": 21,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "Al-O-Pb-Sb",
"density": 8.087710746432489,
"density_atomic": 0.07157267470713052,
"volume": 293.4080651020835,
"volume_molar": 8.414022229352337,
"formula_full": "Al1 Sb3 Pb4 O13",
"formula_reduced": "AlSb3Pb4O13",
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"energy": -136.88140087,
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"spacegroup": 160
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{
"id": "mp-6939",
"created_at": "2022-09-04T14:39:23.256015Z",
"structure_string": "Sr2 B4 Ir4\n1.0\n0.000000 4.734301 5.394584\n3.051539 0.000000 5.394584\n3.051539 4.734301 0.000000\nSr B Ir\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.826017 0.173983 0.826017 B\n0.076017 0.423983 0.076017 B\n0.173983 0.826017 0.173983 B\n0.423983 0.076017 0.423983 B\n0.130853 0.130853 0.869147 Ir\n0.380853 0.380853 0.119147 Ir\n0.119147 0.119147 0.380853 Ir\n0.869147 0.869147 0.130853 Ir\n",
"nsites": 10,
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"elements": [
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],
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"density": 10.518610192941285,
"density_atomic": 0.06415599624384587,
"volume": 155.870075838145,
"volume_molar": 9.386715369691842,
"formula_full": "Sr2 B4 Ir4",
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"formula_anonymous": "AB2C2",
"energy": -71.7199425,
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"updated_at": "2021-11-28T01:34:30.195000Z",
"spacegroup": 70
}
]
}