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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10161",
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"results": [
{
"id": "mp-757370",
"created_at": "2022-09-04T14:47:26.630845Z",
"structure_string": "Ti5 Fe11 O24\n1.0\n5.539158 0.000000 0.000000\n0.795190 9.113876 0.000000\n0.753697 3.304288 8.510117\nTi Fe O\n5 11 24\ndirect\n0.708944 0.426335 0.424130 Ti\n0.289337 0.570022 0.570922 Ti\n0.205235 0.929885 0.426004 Ti\n0.705200 0.929904 0.926886 Ti\n0.208345 0.422030 0.928213 Ti\n0.287706 0.073738 0.069020 Fe\n0.709122 0.178198 0.178304 Fe\n0.793668 0.572579 0.075024 Fe\n0.212528 0.675844 0.174839 Fe\n0.789285 0.072735 0.575594 Fe\n0.292023 0.319605 0.324774 Fe\n0.789320 0.823161 0.319912 Fe\n0.709690 0.679236 0.676612 Fe\n0.786725 0.321633 0.822319 Fe\n0.194514 0.173809 0.675494 Fe\n0.293083 0.824010 0.824763 Fe\n0.859687 0.374884 0.033204 O\n0.845436 0.782826 0.110049 O\n0.359549 0.284110 0.106539 O\n0.978328 0.476617 0.285239 O\n0.355002 0.882016 0.017098 O\n0.004202 0.031678 0.225177 O\n0.509895 0.522359 0.226831 O\n0.663802 0.221663 0.375458 O\n0.843067 0.280746 0.609417 O\n0.475332 0.980392 0.282224 O\n0.158990 0.109971 0.477336 O\n0.646976 0.611322 0.483840 O\n0.852097 0.874054 0.530129 O\n0.346184 0.386389 0.531297 O\n0.507836 0.023664 0.726267 O\n0.164145 0.719658 0.389417 O\n0.349403 0.784776 0.618670 O\n0.484253 0.480047 0.780576 O\n0.991099 0.968416 0.786312 O\n0.659025 0.106906 0.983571 O\n0.010280 0.535581 0.715514 O\n0.649988 0.722331 0.874072 O\n0.155790 0.229541 0.876330 O\n0.154910 0.617329 0.962621 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
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"density": 4.783573736669375,
"density_atomic": 0.09310598343465405,
"volume": 429.61793135533327,
"volume_molar": 6.468049139104587,
"formula_full": "Ti5 Fe11 O24",
"formula_reduced": "Ti5Fe11O24",
"formula_anonymous": "A5B11C24",
"energy": -334.11661819000005,
"energy_per_atom": -8.35291545475,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:07.557000Z",
"spacegroup": 1
},
{
"id": "mp-1101480",
"created_at": "2022-09-04T14:41:03.869778Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.279737 5.228877 0.000000\n-6.279737 5.228877 0.000000\n0.000000 4.882179 9.040349\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.269334 0.981197 0.753561 Na\n0.981197 0.269334 0.753561 Na\n0.509962 0.757782 0.234102 Na\n0.757782 0.509962 0.234102 Na\n0.935726 0.935726 0.651257 Mn\n0.441113 0.441113 0.666470 Mn\n0.561929 0.061289 0.342827 Mn\n0.061289 0.561929 0.342827 Mn\n0.201229 0.698573 0.568888 P\n0.698573 0.201229 0.568888 P\n0.305498 0.305498 0.430202 P\n0.796541 0.796541 0.432698 P\n0.781569 0.781569 0.917272 C\n0.272202 0.272202 0.932761 C\n0.719290 0.220670 0.076986 C\n0.220670 0.719290 0.076986 C\n0.306344 0.797742 0.942899 O\n0.797742 0.306344 0.942899 O\n0.414778 0.414778 0.870853 O\n0.925286 0.925286 0.852413 O\n0.735776 0.735776 0.818690 O\n0.230877 0.230877 0.826720 O\n0.268553 0.576576 0.675306 O\n0.094973 0.788850 0.664571 O\n0.788850 0.094973 0.664571 O\n0.576576 0.268553 0.675306 O\n0.157687 0.157687 0.574296 O\n0.575591 0.073968 0.526818 O\n0.073968 0.575591 0.526818 O\n0.651543 0.651543 0.575818 O\n0.353209 0.840814 0.426856 O\n0.431957 0.431957 0.470905 O\n0.922651 0.922651 0.472129 O\n0.840814 0.353209 0.426856 O\n0.226936 0.421680 0.330204 O\n0.421680 0.226936 0.330204 O\n0.713972 0.905776 0.330438 O\n0.905776 0.713972 0.330438 O\n0.764391 0.263143 0.178909 O\n0.263143 0.764391 0.178909 O\n0.578609 0.075102 0.141614 O\n0.075102 0.578609 0.141614 O\n0.701516 0.701516 0.053608 O\n0.187790 0.187790 0.065957 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6057249017068402,
"density_atomic": 0.07411184118459307,
"volume": 593.697299874221,
"volume_molar": 8.125747065169294,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.11874801,
"energy_per_atom": -7.593607909318181,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.656000Z",
"spacegroup": 8
},
{
"id": "mp-1203564",
"created_at": "2022-09-04T14:40:18.799808Z",
"structure_string": "Ca2 Al4 Si8 O33\n1.0\n6.654241 7.488337 0.000000\n-6.654241 7.488337 0.000000\n0.000000 2.569194 7.008197\nCa Al Si O\n2 4 8 33\ndirect\n0.752200 0.752200 0.282538 Ca\n0.247800 0.247800 0.717462 Ca\n0.822728 0.435803 0.267145 Al\n0.435803 0.822728 0.267145 Al\n0.177272 0.564197 0.732855 Al\n0.564197 0.177272 0.732855 Al\n0.855897 0.622150 0.847790 Si\n0.622150 0.855897 0.847790 Si\n0.144103 0.377850 0.152210 Si\n0.377850 0.144103 0.152210 Si\n0.694115 0.459948 0.685007 Si\n0.459948 0.694115 0.685007 Si\n0.305885 0.540052 0.314993 Si\n0.540052 0.305885 0.314993 Si\n0.763285 0.763285 0.778804 O\n0.236715 0.236715 0.221196 O\n0.839197 0.591945 0.079108 O\n0.591945 0.839197 0.079108 O\n0.160803 0.408055 0.920892 O\n0.408055 0.160803 0.920892 O\n0.760554 0.522860 0.455510 O\n0.522860 0.760554 0.455510 O\n0.239446 0.477140 0.544490 O\n0.477140 0.239446 0.544490 O\n0.800720 0.490462 0.801776 O\n0.490462 0.800720 0.801776 O\n0.199280 0.509538 0.198224 O\n0.509538 0.199280 0.198224 O\n0.014349 0.648949 0.731871 O\n0.648949 0.014349 0.731871 O\n0.985651 0.351051 0.268129 O\n0.351051 0.985651 0.268129 O\n0.545828 0.545828 0.742443 O\n0.454172 0.454172 0.257557 O\n0.702592 0.325962 0.266054 O\n0.325962 0.702592 0.266054 O\n0.297408 0.674038 0.733946 O\n0.674038 0.297408 0.733946 O\n0.920846 0.079154 0.000000 O\n0.079154 0.920846 0.000000 O\n0.938610 0.938610 0.962866 O\n0.061390 0.061390 0.037134 O\n0.000000 0.000000 0.500000 O\n0.016669 0.261654 0.631039 O\n0.261654 0.016669 0.631039 O\n0.983331 0.738346 0.368961 O\n0.738346 0.983331 0.368961 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.2366675540024072,
"density_atomic": 0.06729420304459512,
"volume": 698.4256871108738,
"volume_molar": 8.948974038683831,
"formula_full": "Ca2 Al4 Si8 O33",
"formula_reduced": "Ca2Al4Si8O33",
"formula_anonymous": "A2B4C8D33",
"energy": -334.12546525000005,
"energy_per_atom": -7.109052452127661,
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"energy_uncorrected": -318.78046525,
"band_gap": 0.3051,
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"updated_at": "2021-11-28T01:34:53.909000Z",
"spacegroup": 12
},
{
"id": "mp-867996",
"created_at": "2022-09-04T14:46:19.350673Z",
"structure_string": "Rb2 U5 P4 O28\n1.0\n7.940001 6.594239 0.000000\n-7.940001 6.594239 0.000000\n0.000000 6.459103 6.987780\nRb U P O\n2 5 4 28\ndirect\n0.651077 0.651077 0.432851 Rb\n0.213658 0.213658 0.429040 Rb\n0.731589 0.264777 0.697075 U\n0.264777 0.731589 0.697075 U\n0.123599 0.670963 0.202478 U\n0.670963 0.123599 0.202478 U\n0.710863 0.710863 0.909377 U\n0.948201 0.513041 0.716030 P\n0.513041 0.948201 0.716030 P\n0.853009 0.478752 0.183905 P\n0.478752 0.853009 0.183905 P\n0.881517 0.199367 0.616087 O\n0.199367 0.881517 0.616087 O\n0.593947 0.345945 0.765666 O\n0.345945 0.593947 0.765666 O\n0.115698 0.554757 0.679282 O\n0.554757 0.115698 0.679282 O\n0.037704 0.598501 0.021479 O\n0.598501 0.037704 0.021479 O\n0.841389 0.456010 0.364605 O\n0.456010 0.841389 0.364605 O\n0.955133 0.537537 0.538580 O\n0.537537 0.955133 0.538580 O\n0.832642 0.327179 0.868729 O\n0.327179 0.832642 0.868729 O\n0.039709 0.811639 0.174604 O\n0.811639 0.039709 0.174604 O\n0.193153 0.519150 0.240472 O\n0.519150 0.193153 0.240472 O\n0.814402 0.317890 0.203704 O\n0.317890 0.814402 0.203704 O\n0.534859 0.534859 0.011480 O\n0.886918 0.886918 0.809362 O\n0.876389 0.610853 0.778904 O\n0.610853 0.876389 0.778904 O\n0.744550 0.553411 0.151729 O\n0.553411 0.744550 0.151729 O\n0.803252 0.803252 0.599988 O\n0.349471 0.349471 0.592847 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Rb",
"U",
"P",
"O"
],
"chemical_system": "O-P-Rb-U",
"density": 4.386490011553691,
"density_atomic": 0.05329790609081323,
"volume": 731.7360635809723,
"volume_molar": 11.299019420648525,
"formula_full": "Rb2 U5 P4 O28",
"formula_reduced": "Rb2U5(PO7)4",
"formula_anonymous": "A2B4C5D28",
"energy": -334.1271848299999,
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"updated_at": "2021-11-28T01:37:19.916000Z",
"spacegroup": 8
},
{
"id": "mp-1214368",
"created_at": "2022-09-04T14:46:18.530238Z",
"structure_string": "Ba4 V8 Zn4 O28\n1.0\n5.563893 0.000000 0.000000\n0.000000 7.555653 0.000000\n0.000000 0.000000 15.428615\nBa V Zn O\n4 8 4 28\ndirect\n0.250000 0.647276 0.289756 Ba\n0.750000 0.352724 0.710244 Ba\n0.750000 0.147276 0.210244 Ba\n0.250000 0.852724 0.789756 Ba\n0.250000 0.305564 0.056516 V\n0.750000 0.694436 0.943484 V\n0.750000 0.805564 0.443484 V\n0.250000 0.194436 0.556516 V\n0.250000 0.172486 0.359381 V\n0.750000 0.827514 0.640619 V\n0.750000 0.672486 0.140619 V\n0.250000 0.327514 0.859381 V\n0.250000 0.850890 0.047673 Zn\n0.750000 0.149110 0.952327 Zn\n0.750000 0.350890 0.452327 Zn\n0.250000 0.649110 0.547673 Zn\n0.997641 0.308048 0.356428 O\n0.002359 0.691952 0.643572 O\n0.002359 0.808048 0.143572 O\n0.497641 0.691952 0.643572 O\n0.997641 0.191952 0.856428 O\n0.502359 0.308048 0.356428 O\n0.502359 0.191952 0.856428 O\n0.497641 0.808048 0.143572 O\n0.998023 0.168768 0.049962 O\n0.001977 0.831232 0.950038 O\n0.001977 0.668768 0.450038 O\n0.498023 0.831232 0.950038 O\n0.998023 0.331232 0.549962 O\n0.501977 0.168768 0.049962 O\n0.501977 0.331232 0.549962 O\n0.498023 0.668768 0.450038 O\n0.250000 0.051391 0.461251 O\n0.750000 0.948609 0.538749 O\n0.750000 0.551391 0.038749 O\n0.250000 0.448609 0.961251 O\n0.250000 0.041077 0.270498 O\n0.750000 0.958923 0.729502 O\n0.750000 0.541077 0.229502 O\n0.250000 0.458923 0.770498 O\n0.250000 0.418495 0.150934 O\n0.750000 0.581505 0.849066 O\n0.750000 0.918495 0.349066 O\n0.250000 0.081505 0.650934 O\n",
"nsites": 44,
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"elements": [
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"V",
"Zn",
"O"
],
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"density": 4.266444171129026,
"density_atomic": 0.06783830072121652,
"volume": 648.6011520368012,
"volume_molar": 8.877198715144948,
"formula_full": "Ba4 V8 Zn4 O28",
"formula_reduced": "BaV2ZnO7",
"formula_anonymous": "ABC2D7",
"energy": -334.13890741,
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"updated_at": "2021-11-28T01:37:28.134000Z",
"spacegroup": 62
},
{
"id": "mp-769517",
"created_at": "2022-09-04T14:46:13.018580Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.275990 5.246699 0.000000\n-6.275990 5.246699 0.000000\n0.000000 4.921102 9.050631\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.761050 0.471072 0.756504 Na\n0.471072 0.761050 0.756504 Na\n0.508211 0.758485 0.233865 Na\n0.758485 0.508211 0.233865 Na\n0.943959 0.943959 0.654609 Mn\n0.428069 0.428069 0.660903 Mn\n0.562339 0.062768 0.343193 Mn\n0.062768 0.562339 0.343193 Mn\n0.200025 0.702296 0.568291 P\n0.702296 0.200025 0.568291 P\n0.301353 0.301353 0.428044 P\n0.795947 0.795947 0.436065 P\n0.780458 0.780458 0.918594 C\n0.275512 0.275512 0.927903 C\n0.729474 0.216491 0.077966 C\n0.216491 0.729474 0.077966 C\n0.299645 0.812736 0.944484 O\n0.812736 0.299645 0.944484 O\n0.420768 0.420768 0.859697 O\n0.921012 0.921012 0.857899 O\n0.736837 0.736837 0.816397 O\n0.229745 0.229745 0.828693 O\n0.280862 0.589574 0.668899 O\n0.082613 0.776989 0.670751 O\n0.776989 0.082613 0.670751 O\n0.589574 0.280862 0.668899 O\n0.153076 0.153076 0.566200 O\n0.579487 0.075871 0.524926 O\n0.075871 0.579487 0.524926 O\n0.649093 0.649093 0.580450 O\n0.348431 0.849159 0.426757 O\n0.424915 0.424915 0.473132 O\n0.918421 0.918421 0.478535 O\n0.849159 0.348431 0.426757 O\n0.232478 0.427360 0.325124 O\n0.427360 0.232478 0.325124 O\n0.709686 0.901595 0.335980 O\n0.901595 0.709686 0.335980 O\n0.770770 0.258797 0.180950 O\n0.258797 0.770770 0.180950 O\n0.585333 0.075064 0.141047 O\n0.075064 0.585333 0.141047 O\n0.694885 0.694885 0.053848 O\n0.197285 0.197285 0.061557 O\n",
"nsites": 44,
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"volume": 596.0425266987177,
"volume_molar": 8.15784544255849,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.1401637,
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"updated_at": "2021-11-28T01:37:26.194000Z",
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},
{
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