HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10389",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10387",
"results": [
{
"id": "mp-768242",
"created_at": "2022-09-04T14:41:22.268721Z",
"structure_string": "Pt4 O12\n1.0\n4.928630 0.000000 0.000000\n0.000000 5.027478 0.000000\n0.000000 0.000000 7.210065\nPt O\n4 12\ndirect\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.850805 0.652285 0.078586 O\n0.149195 0.347715 0.578586 O\n0.840888 0.955314 0.750000 O\n0.649195 0.152285 0.078586 O\n0.340888 0.544686 0.250000 O\n0.649195 0.152285 0.421414 O\n0.350805 0.847715 0.921414 O\n0.159112 0.044686 0.250000 O\n0.659112 0.455314 0.750000 O\n0.350805 0.847715 0.578586 O\n0.149195 0.347715 0.921414 O\n0.850805 0.652285 0.421414 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pt",
"O"
],
"chemical_system": "O-Pt",
"density": 9.037465908287235,
"density_atomic": 0.08955800438241067,
"volume": 178.6551644415876,
"volume_molar": 6.724290923551171,
"formula_full": "Pt4 O12",
"formula_reduced": "PtO3",
"formula_anonymous": "AB3",
"energy": -93.17789753,
"energy_per_atom": -5.823618595625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.93389753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6669913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.292000Z",
"spacegroup": 62
},
{
"id": "mp-705432",
"created_at": "2022-09-04T14:41:28.814896Z",
"structure_string": "Li12 Ni10 P16 O56\n1.0\n9.039625 0.000000 0.000000\n-4.401533 -9.551116 0.000000\n-3.533949 0.960832 -12.156781\nLi Ni P O\n12 10 16 56\ndirect\n0.862801 0.402162 0.161574 Li\n0.184054 0.995588 0.270945 Li\n0.107504 0.146395 0.046080 Li\n0.500000 0.500000 0.000000 Li\n0.134926 0.595980 0.335707 Li\n0.121780 0.154098 0.544054 Li\n0.878220 0.845902 0.455946 Li\n0.815946 0.004412 0.729055 Li\n0.500000 0.500000 0.500000 Li\n0.865074 0.404020 0.664293 Li\n0.892496 0.853605 0.953920 Li\n0.137199 0.597838 0.838426 Li\n0.898417 0.285187 0.888782 Ni\n0.102468 0.713373 0.610691 Ni\n0.507452 0.241852 0.933837 Ni\n0.498062 0.759687 0.567310 Ni\n0.501938 0.240313 0.432690 Ni\n0.189540 0.990566 0.760614 Ni\n0.897532 0.286627 0.389309 Ni\n0.810460 0.009434 0.239386 Ni\n0.492548 0.758148 0.066163 Ni\n0.101583 0.714813 0.111218 Ni\n0.544117 0.189257 0.688346 P\n0.819915 0.707316 0.708581 P\n0.455883 0.810743 0.311654 P\n0.809438 0.707875 0.209278 P\n0.711767 0.045182 0.466052 P\n0.198520 0.452998 0.602744 P\n0.193937 0.451254 0.102145 P\n0.806063 0.548746 0.897855 P\n0.190562 0.292125 0.790722 P\n0.288233 0.954818 0.533948 P\n0.450150 0.810974 0.811646 P\n0.549850 0.189026 0.188354 P\n0.180085 0.292684 0.291419 P\n0.717613 0.046593 0.971122 P\n0.282387 0.953407 0.028878 P\n0.801480 0.547002 0.397256 P\n0.910596 0.480015 0.868394 O\n0.452383 0.034133 0.124051 O\n0.921654 0.683659 0.468574 O\n0.447677 0.705707 0.898949 O\n0.471390 0.711928 0.401421 O\n0.896999 0.857003 0.269604 O\n0.060817 0.344951 0.799231 O\n0.335939 0.550129 0.056935 O\n0.271493 0.785767 0.259207 O\n0.284532 0.395385 0.211813 O\n0.701518 0.965444 0.073750 O\n0.320825 0.308165 0.901149 O\n0.721125 0.193915 0.476690 O\n0.722186 0.194095 0.979155 O\n0.528610 0.288072 0.598579 O\n0.715468 0.604615 0.788187 O\n0.439512 0.173731 0.769001 O\n0.867247 0.051696 0.931900 O\n0.141696 0.949976 0.580921 O\n0.064653 0.359609 0.304289 O\n0.278875 0.806085 0.523310 O\n0.277814 0.805905 0.020845 O\n0.336594 0.550354 0.553531 O\n0.269681 0.805617 0.761424 O\n0.294312 0.035174 0.432002 O\n0.939183 0.655049 0.200769 O\n0.935347 0.640391 0.695711 O\n0.545454 0.811228 0.730562 O\n0.454546 0.188772 0.269438 O\n0.921872 0.684194 0.970870 O\n0.097052 0.522862 0.634762 O\n0.293400 0.401461 0.713055 O\n0.664061 0.449871 0.943065 O\n0.313178 0.304495 0.399288 O\n0.547617 0.965867 0.875949 O\n0.538035 0.967233 0.372235 O\n0.679175 0.691835 0.098851 O\n0.078128 0.315806 0.029130 O\n0.089404 0.519985 0.131606 O\n0.686822 0.695505 0.600712 O\n0.705688 0.964826 0.567998 O\n0.728507 0.214233 0.740793 O\n0.560488 0.826269 0.230999 O\n0.298482 0.034556 0.926250 O\n0.132753 0.948304 0.068100 O\n0.663406 0.449646 0.446469 O\n0.078346 0.316341 0.531426 O\n0.706600 0.598539 0.286945 O\n0.924329 0.858156 0.766408 O\n0.552323 0.294293 0.101051 O\n0.103001 0.142997 0.730396 O\n0.858304 0.050024 0.419079 O\n0.075671 0.141844 0.233592 O\n0.730319 0.194383 0.238576 O\n0.461965 0.032767 0.627765 O\n0.902948 0.477138 0.365238 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.2618706285748273,
"density_atomic": 0.08955807008126676,
"volume": 1049.5983211194987,
"volume_molar": 6.724285990682236,
"formula_full": "Li12 Ni10 P16 O56",
"formula_reduced": "Li6Ni5(P2O7)4",
"formula_anonymous": "A5B6C8D28",
"energy": -670.9457539299999,
"energy_per_atom": -7.137720786489361,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.06375393,
"band_gap": 3.4812,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9997163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.579000Z",
"spacegroup": 2
},
{
"id": "mp-768180",
"created_at": "2022-09-04T14:42:06.133609Z",
"structure_string": "Li8 Ti4 V6 Fe8 O36\n1.0\n2.965005 0.000000 0.000000\n0.000000 9.132399 0.000000\n0.000000 0.000000 25.566614\nLi Ti V Fe O\n8 4 6 8 36\ndirect\n0.500000 0.196201 0.490648 Li\n0.500000 0.194100 0.685173 Li\n0.500000 0.305900 0.185173 Li\n0.500000 0.303799 0.990648 Li\n0.500000 0.696201 0.009352 Li\n0.500000 0.694100 0.814827 Li\n0.500000 0.805900 0.314827 Li\n0.500000 0.803799 0.509352 Li\n0.500000 0.996000 0.599725 Ti\n0.500000 0.504000 0.099725 Ti\n0.500000 0.496000 0.900275 Ti\n0.500000 0.004000 0.400275 Ti\n0.500000 0.000000 0.000000 V\n0.000000 0.149877 0.309134 V\n0.000000 0.350123 0.809134 V\n0.500000 0.500000 0.500000 V\n0.000000 0.649877 0.190866 V\n0.000000 0.850123 0.690866 V\n0.500000 0.007514 0.804597 Fe\n0.000000 0.147673 0.087534 Fe\n0.000000 0.352327 0.587534 Fe\n0.500000 0.492486 0.304597 Fe\n0.500000 0.507514 0.695403 Fe\n0.000000 0.647673 0.412466 Fe\n0.000000 0.852327 0.912466 Fe\n0.500000 0.992486 0.195403 Fe\n0.500000 0.997427 0.925799 O\n0.500000 0.002573 0.074201 O\n0.000000 0.058372 0.443543 O\n0.000000 0.044211 0.656772 O\n0.000000 0.118033 0.166201 O\n0.500000 0.088951 0.262815 O\n0.000000 0.149478 0.004665 O\n0.000000 0.150894 0.789720 O\n0.500000 0.184545 0.358677 O\n0.500000 0.202030 0.585858 O\n0.500000 0.297970 0.085858 O\n0.500000 0.315455 0.858677 O\n0.000000 0.349106 0.289720 O\n0.000000 0.350522 0.504665 O\n0.500000 0.411049 0.762815 O\n0.000000 0.381967 0.666201 O\n0.000000 0.455789 0.156772 O\n0.000000 0.441628 0.943543 O\n0.500000 0.497427 0.574201 O\n0.500000 0.502573 0.425799 O\n0.000000 0.558372 0.056457 O\n0.000000 0.544211 0.843228 O\n0.000000 0.618033 0.333799 O\n0.500000 0.588951 0.237185 O\n0.000000 0.649478 0.495335 O\n0.000000 0.650894 0.710280 O\n0.500000 0.684545 0.141323 O\n0.500000 0.702030 0.914142 O\n0.500000 0.797970 0.414142 O\n0.500000 0.815455 0.641323 O\n0.000000 0.849106 0.210280 O\n0.000000 0.850522 0.995335 O\n0.500000 0.911049 0.737185 O\n0.000000 0.881967 0.833799 O\n0.000000 0.955789 0.343228 O\n0.000000 0.941628 0.556457 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti-V",
"density": 3.778782017192186,
"density_atomic": 0.08955877962397192,
"volume": 692.2827695991142,
"volume_molar": 6.724232716529864,
"formula_full": "Li8 Ti4 V6 Fe8 O36",
"formula_reduced": "Li4Ti2V3(Fe2O9)2",
"formula_anonymous": "A2B3C4D4E18",
"energy": -492.93873745,
"energy_per_atom": -7.950624797580645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.95873745,
"band_gap": 1.5642,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0185431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.312000Z",
"spacegroup": 55
},
{
"id": "mp-1002228",
"created_at": "2022-09-04T14:40:01.842251Z",
"structure_string": "Pt1 C1\n1.0\n2.816051 0.000000 0.000000\n0.000000 2.816051 0.000000\n0.000000 0.000000 2.816051\nPt C\n1 1\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pt",
"C"
],
"chemical_system": "C-Pt",
"density": 15.399142381539908,
"density_atomic": 0.08955883761096974,
"volume": 22.331687785941376,
"volume_molar": 6.724228362765586,
"formula_full": "Pt1 C1",
"formula_reduced": "PtC",
"formula_anonymous": "AB",
"energy": -11.28162044,
"energy_per_atom": -5.64081022,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.28162044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.229000Z",
"spacegroup": 221
},
{
"id": "mp-1197210",
"created_at": "2022-09-04T14:45:56.807609Z",
"structure_string": "K2 Na4 P6 H14 N6 O16\n1.0\n8.025173 0.076788 1.000568\n1.661693 7.746088 2.041868\n0.095271 0.030009 8.658174\nK Na P H N O\n2 4 6 14 6 16\ndirect\n0.636430 0.702780 0.442676 K\n0.363570 0.297220 0.557324 K\n0.930927 0.986513 0.339832 Na\n0.069073 0.013487 0.660168 Na\n0.146401 0.156009 0.990683 Na\n0.853599 0.843991 0.009317 Na\n0.252933 0.712812 0.154223 P\n0.747067 0.287188 0.845777 P\n0.558171 0.160710 0.154553 P\n0.441829 0.839290 0.845447 P\n0.787737 0.407595 0.132738 P\n0.212263 0.592405 0.867262 P\n0.540900 0.715514 0.093185 H\n0.459100 0.284486 0.906815 H\n0.252640 0.434478 0.127116 H\n0.747360 0.565522 0.872884 H\n0.511635 0.417140 0.229504 H\n0.488365 0.582860 0.770496 H\n0.977552 0.701734 0.630790 H\n0.022448 0.298266 0.369210 H\n0.063411 0.637849 0.476700 H\n0.936589 0.362151 0.523300 H\n0.258152 0.834848 0.400499 H\n0.741848 0.165152 0.599501 H\n0.281233 0.029273 0.343442 H\n0.718767 0.970727 0.656558 H\n0.424839 0.782812 0.048136 N\n0.575161 0.217188 0.951864 N\n0.216776 0.562312 0.067876 N\n0.783224 0.437688 0.932124 N\n0.616063 0.319863 0.217318 N\n0.383937 0.680137 0.782682 N\n0.101070 0.864196 0.132732 O\n0.898930 0.135804 0.867268 O\n0.684283 0.992240 0.210377 O\n0.315717 0.007760 0.789623 O\n0.304698 0.624923 0.323787 O\n0.695302 0.375077 0.676213 O\n0.946861 0.273321 0.187808 O\n0.053139 0.726679 0.812192 O\n0.754999 0.584496 0.169246 O\n0.245001 0.415504 0.830754 O\n0.369090 0.176346 0.206314 O\n0.630910 0.823654 0.793686 O\n0.954208 0.694766 0.523235 O\n0.045792 0.305234 0.476765 O\n0.226045 0.947669 0.429623 O\n0.773955 0.052331 0.570377 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"K",
"Na",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-K-N-Na-O-P",
"density": 2.2002171133421413,
"density_atomic": 0.08955991997198744,
"volume": 535.9540296040176,
"volume_molar": 6.724147098259586,
"formula_full": "K2 Na4 P6 H14 N6 O16",
"formula_reduced": "KNa2P3H7N3O8",
"formula_anonymous": "AB2C3D3E7F8",
"energy": -297.05120691,
"energy_per_atom": -6.188566810625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.89320691,
"band_gap": 4.7586,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001798,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.876000Z",
"spacegroup": 2
},
{
"id": "mp-716052",
"created_at": "2022-09-04T14:42:20.267060Z",
"structure_string": "Fe12 O16\n1.0\n5.988544 0.000000 0.000000\n0.000000 6.116762 -0.017796\n0.000000 0.009728 8.534883\nFe O\n12 16\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.754037 0.373583 Fe\n0.500000 0.245963 0.626417 Fe\n0.000000 0.754398 0.124958 Fe\n0.000000 0.245602 0.875042 Fe\n0.752523 0.254499 0.251261 Fe\n0.752523 0.745502 0.748739 Fe\n0.247477 0.254499 0.251261 Fe\n0.247477 0.745502 0.748739 Fe\n0.000000 0.990570 0.738587 O\n0.000000 0.490852 0.244980 O\n0.000000 0.509148 0.755020 O\n0.000000 0.009430 0.261413 O\n0.238525 0.760953 0.505634 O\n0.238525 0.239047 0.494366 O\n0.761475 0.239047 0.494366 O\n0.761475 0.760953 0.505634 O\n0.262019 0.237577 0.007375 O\n0.262019 0.762423 0.992625 O\n0.737981 0.762423 0.992625 O\n0.737981 0.237577 0.007375 O\n0.500000 0.508978 0.746522 O\n0.500000 0.011189 0.241172 O\n0.500000 0.491022 0.253478 O\n0.500000 0.988811 0.758828 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.91902916928349,
"density_atomic": 0.08956043446644536,
"volume": 312.63805459195777,
"volume_molar": 6.724108470304764,
"formula_full": "Fe12 O16",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -224.76226462,
"energy_per_atom": -8.02722373642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.69826462,
"band_gap": 0.0201000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9999216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.678000Z",
"spacegroup": 53
},
{
"id": "mp-560161",
"created_at": "2022-09-04T14:43:38.706675Z",
"structure_string": "Zn1 Cu3 H6 Cl2 O6\n1.0\n3.177921 -5.504320 0.000000\n3.177921 5.504320 0.000000\n0.000000 0.000000 5.744834\nZn Cu H Cl O\n1 3 6 2 6\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.199278 0.800722 0.821462 H\n0.800722 0.199278 0.178538 H\n0.398555 0.199278 0.178538 H\n0.601445 0.800722 0.821462 H\n0.199278 0.398555 0.821462 H\n0.800722 0.601445 0.178538 H\n0.333333 0.666667 0.122346 Cl\n0.666667 0.333333 0.877654 Cl\n0.645336 0.822668 0.654656 O\n0.822668 0.177332 0.345344 O\n0.354664 0.177332 0.345344 O\n0.177332 0.822668 0.654656 O\n0.822668 0.645336 0.345344 O\n0.177332 0.354664 0.654656 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Zn",
"Cu",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-O-Zn",
"density": 3.544452350756551,
"density_atomic": 0.08956085982630908,
"volume": 200.98065198244538,
"volume_molar": 6.7240765348603295,
"formula_full": "Zn1 Cu3 H6 Cl2 O6",
"formula_reduced": "ZnCu3H6(ClO3)2",
"formula_anonymous": "AB2C3D6E6",
"energy": -88.40283583,
"energy_per_atom": -4.911268657222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.05283583,
"band_gap": 0.0655999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.197000Z",
"spacegroup": 164
},
{
"id": "mp-1042681",
"created_at": "2022-09-04T14:40:33.640560Z",
"structure_string": "Mg8 Fe16 Co8 O56\n1.0\n7.124985 -0.459934 0.000000\n-2.758292 10.520954 0.000000\n0.000000 0.000000 13.333197\nMg Fe Co O\n8 16 8 56\ndirect\n0.048814 0.772820 0.488469 Mg\n0.312338 0.946261 0.862617 Mg\n0.687662 0.553739 0.362617 Mg\n0.687662 0.053739 0.137383 Mg\n0.312338 0.446261 0.637383 Mg\n0.048814 0.272820 0.011531 Mg\n0.951186 0.227180 0.511531 Mg\n0.951186 0.727180 0.988469 Mg\n0.826617 0.970182 0.878543 Fe\n0.414361 0.685579 0.007990 Fe\n0.414361 0.185579 0.492010 Fe\n0.585639 0.314421 0.992010 Fe\n0.471427 0.765017 0.715163 Fe\n0.528573 0.734983 0.215163 Fe\n0.528573 0.234983 0.284837 Fe\n0.471427 0.265017 0.784837 Fe\n0.585639 0.814421 0.507990 Fe\n0.877460 0.458948 0.155350 Fe\n0.122540 0.041052 0.655350 Fe\n0.122540 0.541052 0.844650 Fe\n0.173383 0.529818 0.378543 Fe\n0.826617 0.470182 0.621457 Fe\n0.173383 0.029818 0.121457 Fe\n0.877460 0.958948 0.344650 Fe\n0.621233 0.067917 0.683144 Co\n0.378767 0.432083 0.183144 Co\n0.378767 0.932083 0.316856 Co\n0.621233 0.567917 0.816856 Co\n0.977876 0.247931 0.767066 Co\n0.022124 0.252069 0.267066 Co\n0.022124 0.752069 0.232934 Co\n0.977876 0.747931 0.732934 Co\n0.758836 0.968364 0.010723 O\n0.241164 0.531636 0.510723 O\n0.241164 0.031636 0.989277 O\n0.758836 0.468364 0.489277 O\n0.993460 0.871380 0.846098 O\n0.006540 0.628620 0.346098 O\n0.006540 0.128620 0.153902 O\n0.993460 0.371380 0.653902 O\n0.994377 0.143348 0.875288 O\n0.005623 0.356652 0.375288 O\n0.005623 0.856652 0.124712 O\n0.994377 0.643348 0.624712 O\n0.636409 0.926349 0.269740 O\n0.363591 0.573651 0.769740 O\n0.363591 0.073651 0.730260 O\n0.636409 0.426349 0.230260 O\n0.991484 0.138164 0.367771 O\n0.008516 0.361836 0.867771 O\n0.008516 0.861836 0.632229 O\n0.991484 0.638164 0.132229 O\n0.095212 0.891755 0.334950 O\n0.362856 0.829103 0.427690 O\n0.904788 0.608245 0.834951 O\n0.095212 0.391755 0.165049 O\n0.733868 0.712437 0.460459 O\n0.266132 0.787563 0.960459 O\n0.266132 0.287563 0.539541 O\n0.733868 0.212437 0.039541 O\n0.795460 0.954945 0.477900 O\n0.204540 0.545055 0.977900 O\n0.204540 0.045055 0.522100 O\n0.795460 0.454945 0.022100 O\n0.437027 0.173352 0.913627 O\n0.562973 0.326648 0.413627 O\n0.562973 0.826648 0.086373 O\n0.437027 0.673352 0.586373 O\n0.709601 0.208464 0.767536 O\n0.290399 0.291536 0.267536 O\n0.290399 0.791536 0.232464 O\n0.709601 0.708464 0.732464 O\n0.592988 0.442386 0.700834 O\n0.407012 0.057614 0.200834 O\n0.407012 0.557614 0.299166 O\n0.592988 0.942386 0.799166 O\n0.227700 0.276193 0.732172 O\n0.772300 0.223807 0.232172 O\n0.772300 0.723807 0.267828 O\n0.227700 0.776193 0.767828 O\n0.524801 0.407440 0.881022 O\n0.475199 0.092560 0.381022 O\n0.475199 0.592560 0.118978 O\n0.524801 0.907440 0.618978 O\n0.362856 0.329103 0.072310 O\n0.637144 0.170897 0.572310 O\n0.637144 0.670897 0.927690 O\n0.904788 0.108245 0.665049 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Mg-O",
"density": 4.149629782648355,
"density_atomic": 0.08956165231654743,
"volume": 982.5633820261834,
"volume_molar": 6.724017036571966,
"formula_full": "Mg8 Fe16 Co8 O56",
"formula_reduced": "MgFe2CoO7",
"formula_anonymous": "ABC2D7",
"energy": -604.03267569,
"energy_per_atom": -6.864007678295454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.36067569,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0454382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.809000Z",
"spacegroup": 14
},
{
"id": "mp-1275836",
"created_at": "2022-09-04T14:43:21.776435Z",
"structure_string": "Li4 Cr6 Sn2 O16\n1.0\n3.006338 -5.206620 0.000091\n6.130872 0.068233 0.077590\n-2.958033 -1.707840 9.681700\nLi Cr Sn O\n4 6 2 16\ndirect\n0.317898 0.362491 0.557977 Li\n0.819633 0.362436 0.057994 Li\n0.180361 0.637578 0.942003 Li\n0.682096 0.637525 0.442030 Li\n0.250071 0.000902 0.750577 Cr\n0.749906 0.999123 0.249445 Cr\n0.000012 0.999948 0.499985 Cr\n0.750739 0.999373 0.749733 Cr\n0.249300 0.000606 0.250239 Cr\n0.500017 0.999990 0.000014 Cr\n0.753683 0.499957 0.749921 Sn\n0.246337 0.500015 0.250056 Sn\n0.104442 0.799573 0.625842 O\n0.596183 0.799273 0.125668 O\n0.403851 0.200698 0.874335 O\n0.895577 0.200388 0.374138 O\n0.884475 0.230818 0.857324 O\n0.384734 0.230639 0.357129 O\n0.663329 0.226498 0.622817 O\n0.156346 0.227655 0.126117 O\n0.115949 0.227765 0.626251 O\n0.610201 0.226455 0.122739 O\n0.389781 0.773590 0.877285 O\n0.884004 0.772240 0.373757 O\n0.843659 0.772381 0.873897 O\n0.336689 0.773482 0.377166 O\n0.615237 0.769396 0.642872 O\n0.115491 0.769205 0.142687 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Li-O-Sn",
"density": 4.425306182677021,
"density_atomic": 0.08956298065139323,
"volume": 312.6291666082959,
"volume_molar": 6.723917310702321,
"formula_full": "Li4 Cr6 Sn2 O16",
"formula_reduced": "Li2Cr3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -216.0493825,
"energy_per_atom": -7.716049375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.0633825,
"band_gap": 0.7856999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.206000Z",
"spacegroup": 12
},
{
"id": "mp-676694",
"created_at": "2022-09-04T14:41:50.230275Z",
"structure_string": "Li12 Nb12 O36\n1.0\n5.239596 0.000000 0.000000\n-2.614663 4.934145 0.000000\n-0.003071 -1.542751 25.911912\nLi Nb O\n12 12 36\ndirect\n0.706558 0.411456 0.038209 Li\n0.275310 0.550843 0.216115 Li\n0.041290 0.082499 0.119940 Li\n0.941260 0.883472 0.381866 Li\n0.608600 0.216012 0.298694 Li\n0.607840 0.216738 0.548750 Li\n0.275561 0.550032 0.465418 Li\n0.274445 0.549912 0.715377 Li\n0.942217 0.883396 0.632091 Li\n0.941597 0.883100 0.882105 Li\n0.608517 0.216464 0.798574 Li\n0.277893 0.556929 0.965427 Li\n0.981724 0.971948 0.002728 Nb\n0.648449 0.301201 0.169921 Nb\n0.328627 0.649028 0.087753 Nb\n0.311492 0.621708 0.335882 Nb\n0.977192 0.955837 0.252112 Nb\n0.977214 0.953832 0.502685 Nb\n0.643413 0.287442 0.419304 Nb\n0.643807 0.287229 0.669353 Nb\n0.309828 0.620559 0.586052 Nb\n0.311778 0.622572 0.835694 Nb\n0.976745 0.954361 0.752617 Nb\n0.646385 0.292260 0.918558 Nb\n0.626330 0.001785 0.124059 O\n0.583928 0.781043 0.020623 O\n0.117875 0.869543 0.062369 O\n0.532760 0.451169 0.104394 O\n0.081073 0.528266 0.145502 O\n0.293019 0.337756 0.289729 O\n0.049589 0.339469 0.040548 O\n0.250025 0.138724 0.187802 O\n0.801493 0.216187 0.229024 O\n0.219232 0.802277 0.270954 O\n0.747723 0.885025 0.312181 O\n0.960316 0.670791 0.456482 O\n0.705939 0.663550 0.207874 O\n0.915898 0.468111 0.354624 O\n0.470686 0.551164 0.395903 O\n0.885953 0.134249 0.438005 O\n0.413802 0.217628 0.479349 O\n0.627153 0.004301 0.623155 O\n0.377628 0.004587 0.373043 O\n0.581820 0.801071 0.521372 O\n0.137352 0.884402 0.562778 O\n0.552714 0.467592 0.604704 O\n0.080307 0.550974 0.646097 O\n0.293529 0.337896 0.789721 O\n0.043950 0.337758 0.539828 O\n0.248382 0.134362 0.687980 O\n0.803890 0.217703 0.729410 O\n0.219574 0.801148 0.771068 O\n0.747031 0.884648 0.812617 O\n0.958606 0.671240 0.957896 O\n0.710560 0.671159 0.706461 O\n0.915377 0.470426 0.854244 O\n0.471504 0.552986 0.895592 O\n0.887632 0.135539 0.936947 O\n0.418721 0.224211 0.978617 O\n0.377286 0.005228 0.873022 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.397739687610721,
"density_atomic": 0.08956577340283838,
"volume": 669.8987539597193,
"volume_molar": 6.723707652156728,
"formula_full": "Li12 Nb12 O36",
"formula_reduced": "LiNbO3",
"formula_anonymous": "ABC3",
"energy": -496.0606258,
"energy_per_atom": -8.267677096666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.3286258,
"band_gap": 2.9835000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.612000Z",
"spacegroup": 1
},
{
"id": "mp-6782",
"created_at": "2022-09-04T14:48:17.403534Z",
"structure_string": "Li2 Zr1 Te1 O6\n1.0\n4.923564 -2.622908 0.000000\n4.923564 2.622908 0.000000\n3.526273 0.000000 4.322791\nLi Zr Te O\n2 1 1 6\ndirect\n0.276480 0.276480 0.276480 Li\n0.787412 0.787412 0.787412 Li\n0.000861 0.000861 0.000861 Zr\n0.496260 0.496260 0.496260 Te\n0.608216 0.860531 0.241131 O\n0.126630 0.715741 0.388738 O\n0.388738 0.126630 0.715741 O\n0.715741 0.388738 0.126630 O\n0.860531 0.241131 0.608216 O\n0.241131 0.608216 0.860531 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Zr",
"Te",
"O"
],
"chemical_system": "Li-O-Te-Zr",
"density": 4.888719201765653,
"density_atomic": 0.08956598789458682,
"volume": 111.64952494879341,
"volume_molar": 6.723691550287658,
"formula_full": "Li2 Zr1 Te1 O6",
"formula_reduced": "Li2ZrTeO6",
"formula_anonymous": "ABC2D6",
"energy": -70.16326739,
"energy_per_atom": -7.016326739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.04126739,
"band_gap": 2.7792,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:00.811000Z",
"spacegroup": 146
},
{
"id": "mp-1034087",
"created_at": "2022-09-04T14:41:21.282816Z",
"structure_string": "Rb1 Mg14 Bi1 O16\n1.0\n8.750749 0.000000 -0.000000\n0.000000 9.013733 0.000000\n-0.000000 0.000000 4.529478\nRb Mg Bi O\n1 14 1 16\ndirect\n0.000000 -0.000000 0.000000 Rb\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.234883 0.500000 Mg\n0.000000 0.765117 0.500000 Mg\n0.500000 0.246968 0.500000 Mg\n0.500000 0.753032 0.500000 Mg\n0.256440 -0.000000 0.500000 Mg\n0.263837 0.500000 0.500000 Mg\n0.743560 -0.000000 0.500000 Mg\n0.736163 0.500000 0.500000 Mg\n0.260868 0.241561 0.000000 Mg\n0.260868 0.758439 -0.000000 Mg\n0.739132 0.241561 -0.000000 Mg\n0.739132 0.758439 -0.000000 Mg\n0.000000 0.500000 0.000000 Bi\n0.281865 -0.000000 0.000000 O\n0.269602 0.500000 -0.000000 O\n0.718135 -0.000000 -0.000000 O\n0.730398 0.500000 0.000000 O\n0.250593 0.251051 0.500000 O\n0.250593 0.748949 0.500000 O\n0.749407 0.251051 0.500000 O\n0.749407 0.748949 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.258662 0.000000 O\n0.000000 0.741338 0.000000 O\n0.500000 0.255068 0.000000 O\n0.500000 0.744932 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Rb",
"density": 4.139869697356969,
"density_atomic": 0.08956780003393378,
"volume": 357.27125136350827,
"volume_molar": 6.723555516288715,
"formula_full": "Rb1 Mg14 Bi1 O16",
"formula_reduced": "RbMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -189.74421764,
"energy_per_atom": -5.92950680125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.75221764,
"band_gap": 5.148599999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.405000Z",
"spacegroup": 47
}
]
}