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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10418",
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"results": [
{
"id": "mp-1103144",
"created_at": "2022-09-04T14:47:28.942731Z",
"structure_string": "C2 Br2 N6 O2\n1.0\n0.000000 5.404259 0.000000\n0.679085 0.000000 6.939403\n6.342047 0.000000 -1.226401\nC Br N O\n2 2 6 2\ndirect\n0.250840 0.723249 0.852587 C\n0.750840 0.276751 0.147413 C\n0.765690 0.225875 0.774286 Br\n0.265690 0.774125 0.225714 Br\n0.127307 0.868718 0.969692 N\n0.627307 0.131282 0.030308 N\n0.390129 0.614069 0.978235 N\n0.890129 0.385931 0.021765 N\n0.725634 0.762383 0.475158 N\n0.225634 0.237617 0.524842 N\n0.241400 0.694102 0.659143 O\n0.741400 0.305898 0.340857 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-N-O",
"density": 2.054709524245836,
"density_atomic": 0.0495167212558462,
"volume": 242.34237840582423,
"volume_molar": 12.16183262394215,
"formula_full": "C2 Br2 N6 O2",
"formula_reduced": "CBrN3O",
"formula_anonymous": "ABCD3",
"energy": -66.71322921000001,
"energy_per_atom": -5.559435767500001,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.905000Z",
"spacegroup": 4
},
{
"id": "mp-1193560",
"created_at": "2022-09-04T14:47:28.953519Z",
"structure_string": "Nb2 Pb4 Se4 Cl2 O16\n1.0\n5.504001 0.000000 0.000000\n0.000000 8.757760 0.000000\n0.000000 4.169096 10.176901\nNb Pb Se Cl O\n2 4 4 2 16\ndirect\n0.483039 0.341168 0.067615 Nb\n0.983039 0.658832 0.932385 Nb\n0.933363 0.185322 0.796181 Pb\n0.433363 0.814678 0.203819 Pb\n0.977482 0.691532 0.517274 Pb\n0.477482 0.308468 0.482726 Pb\n0.484484 0.883064 0.798444 Se\n0.984484 0.116936 0.201556 Se\n0.489058 0.484059 0.726721 Se\n0.989058 0.515941 0.273279 Se\n0.004525 0.138861 0.547764 Cl\n0.504525 0.861139 0.452236 Cl\n0.697769 0.825318 0.928736 O\n0.197769 0.174682 0.071264 O\n0.212909 0.876162 0.884148 O\n0.712909 0.123838 0.115852 O\n0.536045 0.089425 0.734188 O\n0.036045 0.910575 0.265812 O\n0.714233 0.439438 0.630843 O\n0.214233 0.560562 0.369157 O\n0.236505 0.420972 0.664479 O\n0.736505 0.579028 0.335521 O\n0.553790 0.319203 0.871118 O\n0.053790 0.680797 0.128882 O\n0.289040 0.531086 0.963506 O\n0.789040 0.468914 0.036494 O\n0.423137 0.326852 0.233125 O\n0.923137 0.673148 0.766875 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Nb",
"Pb",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-Pb-Se",
"density": 5.610169936645304,
"density_atomic": 0.05707828793389954,
"volume": 490.55430731254353,
"volume_molar": 10.550668175215838,
"formula_full": "Nb2 Pb4 Se4 Cl2 O16",
"formula_reduced": "NbPb2Se2ClO8",
"formula_anonymous": "ABC2D2E8",
"energy": -183.79564178,
"energy_per_atom": -6.564130063571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.57564178,
"band_gap": 2.3641000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.820000Z",
"spacegroup": 4
},
{
"id": "mp-1199985",
"created_at": "2022-09-04T14:47:28.996557Z",
"structure_string": "Pb14 Cl4 O16\n1.0\n20.136284 0.000000 0.000000\n0.000000 5.927975 0.000000\n0.000000 2.867816 6.705944\nPb Cl O\n14 4 16\ndirect\n0.995644 0.964097 0.344890 Pb\n0.495644 0.035903 0.655110 Pb\n0.034867 0.602618 0.050677 Pb\n0.534867 0.397382 0.949323 Pb\n0.866153 0.170381 0.998778 Pb\n0.366153 0.829619 0.001222 Pb\n0.863749 0.497450 0.348409 Pb\n0.363749 0.502550 0.651591 Pb\n0.146216 0.400369 0.490564 Pb\n0.646216 0.599631 0.509436 Pb\n0.163710 0.015340 0.181331 Pb\n0.663710 0.984660 0.818669 Pb\n0.225021 0.757727 0.798151 Pb\n0.725021 0.242273 0.201849 Pb\n0.063462 0.236453 0.820690 Cl\n0.563462 0.763547 0.179310 Cl\n0.932282 0.799194 0.672518 Cl\n0.432282 0.200806 0.327482 Cl\n0.074341 0.723285 0.314535 O\n0.574341 0.276715 0.685465 O\n0.076939 0.213754 0.300334 O\n0.576939 0.786246 0.699666 O\n0.936352 0.290142 0.200997 O\n0.436352 0.709858 0.799003 O\n0.936089 0.811369 0.175674 O\n0.436089 0.188631 0.824326 O\n0.305268 0.508698 0.911459 O\n0.805268 0.491302 0.088541 O\n0.288549 0.054764 0.769495 O\n0.788549 0.945236 0.230505 O\n0.161223 0.688152 0.042946 O\n0.661223 0.311848 0.957054 O\n0.193635 0.754090 0.521536 O\n0.693635 0.245910 0.478464 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pb",
"density": 6.842793819256591,
"density_atomic": 0.042474991769414355,
"volume": 800.4710203259633,
"volume_molar": 14.178085760893449,
"formula_full": "Pb14 Cl4 O16",
"formula_reduced": "Pb7(ClO4)2",
"formula_anonymous": "A2B7C8",
"energy": -184.77176188,
"energy_per_atom": -5.434463584705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.32376188,
"band_gap": 1.2132,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.047000Z",
"spacegroup": 4
},
{
"id": "mp-771830",
"created_at": "2022-09-04T14:47:29.041128Z",
"structure_string": "Sr8 Y4 I28\n1.0\n14.610409 0.000000 0.000000\n0.000000 8.310701 0.000000\n0.000000 2.748334 14.656373\nSr Y I\n8 4 28\ndirect\n0.537759 0.750945 0.771659 Sr\n0.127711 0.758226 0.655248 Sr\n0.796518 0.771194 0.157952 Sr\n0.369480 0.621177 0.266504 Sr\n0.869480 0.378823 0.733496 Sr\n0.296518 0.228806 0.842048 Sr\n0.627711 0.241774 0.344752 Sr\n0.037759 0.249055 0.228341 Sr\n0.845830 0.852073 0.554163 Y\n0.074970 0.842726 0.054009 Y\n0.574970 0.157274 0.945991 Y\n0.345830 0.147927 0.445837 Y\n0.695351 0.886385 0.904049 I\n0.418812 0.925695 0.997047 I\n0.512116 0.954677 0.511628 I\n0.163800 0.883780 0.866459 I\n0.253129 0.844762 0.404422 I\n0.749624 0.879994 0.371258 I\n0.918114 0.792390 0.749514 I\n0.003369 0.834596 0.250943 I\n0.340167 0.606526 0.701189 I\n0.588030 0.603600 0.199740 I\n0.689795 0.614696 0.627455 I\n0.716433 0.422448 0.887967 I\n0.966611 0.551200 0.539519 I\n0.445432 0.443680 0.952805 I\n0.945432 0.556320 0.047195 I\n0.466611 0.448800 0.460481 I\n0.216433 0.577552 0.112033 I\n0.189795 0.385304 0.372545 I\n0.088030 0.396400 0.800260 I\n0.840167 0.393474 0.298811 I\n0.503369 0.165404 0.749057 I\n0.418114 0.207610 0.250486 I\n0.249624 0.120006 0.628742 I\n0.753129 0.155238 0.595578 I\n0.663800 0.116220 0.133541 I\n0.012116 0.045323 0.488372 I\n0.918812 0.074305 0.002953 I\n0.195351 0.113615 0.095951 I\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sr",
"Y",
"I"
],
"chemical_system": "I-Sr-Y",
"density": 4.3014498912758405,
"density_atomic": 0.022476746676555907,
"volume": 1779.6169781866834,
"volume_molar": 26.792759853815138,
"formula_full": "Sr8 Y4 I28",
"formula_reduced": "Sr2YI7",
"formula_anonymous": "AB2C7",
"energy": -154.0975924,
"energy_per_atom": -3.85243981,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.4855924,
"band_gap": 2.9672,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.652000Z",
"spacegroup": 4
},
{
"id": "mp-1223825",
"created_at": "2022-09-04T14:47:29.222388Z",
"structure_string": "K6 Ni2 N10 O20\n1.0\n11.152218 0.000000 0.000000\n0.000000 7.237351 0.000000\n0.000000 1.017104 7.249936\nK Ni N O\n6 2 10 20\ndirect\n0.250313 0.773505 0.686962 K\n0.750313 0.226495 0.313038 K\n0.506116 0.274592 0.803713 K\n0.006116 0.725408 0.196287 K\n0.491728 0.724619 0.195546 K\n0.991728 0.275381 0.804454 K\n0.250222 0.241229 0.290316 Ni\n0.750222 0.758771 0.709684 Ni\n0.254978 0.997485 0.168974 N\n0.754978 0.002515 0.831026 N\n0.249970 0.436831 0.052078 N\n0.749970 0.563169 0.947922 N\n0.249656 0.321276 0.623203 N\n0.749656 0.678724 0.376797 N\n0.444583 0.222772 0.301431 N\n0.944583 0.777228 0.698569 N\n0.556661 0.776493 0.698057 N\n0.056661 0.223507 0.301943 N\n0.153313 0.502956 0.981277 O\n0.653313 0.497044 0.018723 O\n0.846724 0.497719 0.018756 O\n0.346724 0.502281 0.981244 O\n0.247901 0.841917 0.273585 O\n0.747901 0.158083 0.726415 O\n0.249626 0.154668 0.583319 O\n0.749626 0.845332 0.416681 O\n0.502927 0.119408 0.207417 O\n0.002927 0.880592 0.792583 O\n0.500155 0.880761 0.793181 O\n0.000155 0.119239 0.206819 O\n0.250075 0.443632 0.481047 O\n0.750075 0.556368 0.518953 O\n0.503577 0.312505 0.406678 O\n0.003577 0.687495 0.593322 O\n0.495999 0.688726 0.592976 O\n0.995999 0.311274 0.407024 O\n0.269673 0.995962 0.000188 O\n0.769673 0.004038 0.999812 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"K",
"Ni",
"N",
"O"
],
"chemical_system": "K-N-Ni-O",
"density": 2.304342175846823,
"density_atomic": 0.06493943979324138,
"volume": 585.1605760842255,
"volume_molar": 9.273471990478672,
"formula_full": "K6 Ni2 N10 O20",
"formula_reduced": "K3Ni(NO2)5",
"formula_anonymous": "AB3C5D10",
"energy": -242.55277851,
"energy_per_atom": -6.382967855526315,
"energy_above_hull": null,
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"total_magnetization": 3.99985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.682000Z",
"spacegroup": 4
},
{
"id": "mp-763619",
"created_at": "2022-09-04T14:47:29.533088Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n-0.001010 4.758585 -0.000322\n0.105532 -0.001267 5.439105\n9.862563 -0.002190 0.410333\nLi Fe Si O\n4 2 4 12\ndirect\n0.799207 0.345810 0.337086 Li\n0.299493 0.654255 0.662862 Li\n0.296852 0.162229 0.487128 Li\n0.796808 0.837697 0.512955 Li\n0.808303 0.739610 0.863800 Fe\n0.306223 0.259611 0.136723 Fe\n0.790644 0.873109 0.181191 Si\n0.290851 0.127202 0.818737 Si\n0.292698 0.690676 0.341283 Si\n0.792434 0.309466 0.658665 Si\n0.706861 0.726690 0.051908 O\n0.207835 0.273204 0.948225 O\n0.703813 0.158716 0.186672 O\n0.203251 0.841634 0.813180 O\n0.138267 0.864171 0.215927 O\n0.637985 0.135702 0.783785 O\n0.643869 0.717045 0.319544 O\n0.143645 0.283241 0.680525 O\n0.213073 0.402176 0.324574 O\n0.712733 0.597792 0.675362 O\n0.211843 0.801312 0.484023 O\n0.711904 0.198650 0.515846 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.889223369278685,
"density_atomic": 0.08625382526634102,
"volume": 255.06115157289258,
"volume_molar": 6.981882532634793,
"formula_full": "Li4 Fe2 Si4 O12",
"formula_reduced": "Li2Fe(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -165.10917261,
"energy_per_atom": -7.5049623913636365,
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"updated_at": "2021-11-28T01:38:13.467000Z",
"spacegroup": 4
},
{
"id": "mp-720941",
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{
"id": "mp-1221250",
"created_at": "2022-09-04T14:47:34.125058Z",
"structure_string": "Na6 Ag2 Te4 S12\n1.0\n12.242002 0.000000 0.000000\n0.000000 5.848022 0.000000\n0.000000 0.391903 8.375654\nNa Ag Te S\n6 2 4 12\ndirect\n0.081902 0.745766 0.386502 Na\n0.581902 0.254234 0.613498 Na\n0.917342 0.254515 0.114758 Na\n0.417342 0.745485 0.885242 Na\n0.263767 0.242072 0.121492 Na\n0.763767 0.757928 0.878508 Na\n0.729451 0.726523 0.379942 Ag\n0.229451 0.273477 0.620058 Ag\n0.092198 0.791560 0.930600 Te\n0.592198 0.208440 0.069400 Te\n0.910925 0.211995 0.567051 Te\n0.410925 0.788005 0.432949 Te\n0.237650 0.738674 0.119028 S\n0.737650 0.261326 0.880972 S\n0.765039 0.282146 0.380731 S\n0.265039 0.717854 0.619269 S\n0.102651 0.197409 0.872503 S\n0.602651 0.802591 0.127497 S\n0.893130 0.804517 0.593653 S\n0.393130 0.195483 0.406347 S\n0.939031 0.757053 0.103367 S\n0.439031 0.242947 0.896633 S\n0.066914 0.248881 0.399020 S\n0.566914 0.751119 0.600980 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Ag",
"Te",
"S"
],
"chemical_system": "Ag-Na-S-Te",
"density": 3.458445591828604,
"density_atomic": 0.040024975025272226,
"volume": 599.6256083819197,
"volume_molar": 15.045957570735652,
"formula_full": "Na6 Ag2 Te4 S12",
"formula_reduced": "Na3Ag(TeS3)2",
"formula_anonymous": "AB2C3D6",
"energy": -93.92977441,
"energy_per_atom": -3.9137406004166664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.89377441,
"band_gap": 1.2393,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.486000Z",
"spacegroup": 4
}
]
}