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=-energy_above_hull&page=10393",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10391",
"results": [
{
"id": "mp-13548",
"created_at": "2022-09-04T14:41:35.763410Z",
"structure_string": "Cs4 Pt2\n1.0\n2.918142 -5.054370 0.000000\n2.918142 5.054370 0.000000\n0.000000 0.000000 8.214692\nCs Pt\n4 2\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.666667 0.333333 0.750000 Pt\n0.333333 0.666667 0.250000 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cs",
"Pt"
],
"chemical_system": "Cs-Pt",
"density": 6.3166420437543085,
"density_atomic": 0.02476033508997647,
"volume": 242.32305331073377,
"volume_molar": 24.321725607170382,
"formula_full": "Cs4 Pt2",
"formula_reduced": "Cs2Pt",
"formula_anonymous": "AB2",
"energy": -15.47787166,
"energy_per_atom": -2.5796452766666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.47787166,
"band_gap": 1.6743,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002726,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.981000Z",
"spacegroup": 194
},
{
"id": "mp-1234454",
"created_at": "2022-09-04T14:41:35.582142Z",
"structure_string": "Ca1 Mn8 O13 F3\n1.0\n4.826358 0.586595 -5.274380\n0.474548 5.821436 -0.255798\n4.618312 0.167099 5.058202\nCa Mn O F\n1 8 13 3\ndirect\n0.736890 0.712040 0.070520 Ca\n0.352293 0.330686 0.119363 Mn\n0.162742 0.735037 0.374635 Mn\n0.882754 0.172845 0.126492 Mn\n0.371535 0.111315 0.657468 Mn\n0.151910 0.857589 0.878696 Mn\n0.655956 0.934532 0.427752 Mn\n0.531613 0.514220 0.722233 Mn\n0.935647 0.414479 0.656133 Mn\n0.159195 0.091285 0.086181 O\n0.151338 0.624734 0.089007 O\n0.507055 0.538665 0.163505 O\n0.119044 0.660822 0.648063 O\n0.395803 0.892539 0.459440 O\n0.108334 0.113878 0.675981 O\n0.591503 0.099112 0.171580 O\n0.419635 0.815776 0.851037 O\n0.605698 0.209019 0.606334 O\n0.903658 0.905721 0.316894 O\n0.365046 0.343460 0.848258 O\n0.719770 0.662482 0.608532 O\n0.819769 0.393348 0.907316 O\n0.282526 0.368798 0.394632 F\n0.899515 0.412744 0.344210 F\n0.880771 0.930109 0.885735 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"O",
"F"
],
"chemical_system": "Ca-F-Mn-O",
"density": 4.390473864958488,
"density_atomic": 0.0887762729113437,
"volume": 281.6067760015811,
"volume_molar": 6.783502576205246,
"formula_full": "Ca1 Mn8 O13 F3",
"formula_reduced": "CaMn8O13F3",
"formula_anonymous": "AB3C8D13",
"energy": -195.54621907,
"energy_per_atom": -7.8218487628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.88521907,
"band_gap": 0.2503999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0125413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.009000Z",
"spacegroup": 1
},
{
"id": "mp-1245568",
"created_at": "2022-09-04T14:41:35.585311Z",
"structure_string": "Co1 Ag1 N1\n1.0\n3.985764 0.000000 0.000000\n-1.992882 3.452282 0.000000\n0.000000 0.000000 3.423626\nCo Ag N\n1 1 1\ndirect\n0.666692 0.333385 0.000000 Co\n0.000005 0.000010 0.500000 Ag\n0.666703 0.333405 0.500000 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Co",
"Ag",
"N"
],
"chemical_system": "Ag-Co-N",
"density": 6.373277197177612,
"density_atomic": 0.06368205869958217,
"volume": 47.10902978423472,
"volume_molar": 9.456573614256465,
"formula_full": "Co1 Ag1 N1",
"formula_reduced": "CoAgN",
"formula_anonymous": "ABC",
"energy": -16.62959584,
"energy_per_atom": -5.543198613333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.26859584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4344378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.013000Z",
"spacegroup": 187
},
{
"id": "mp-26111",
"created_at": "2022-09-04T14:41:35.589420Z",
"structure_string": "Li4 Cr4 P12 O36\n1.0\n8.380242 0.000000 0.000000\n0.000000 8.870235 0.000000\n0.000000 0.000000 8.953434\nLi Cr P O\n4 4 12 36\ndirect\n0.876959 0.418105 0.107894 Li\n0.376959 0.081895 0.892106 Li\n0.623041 0.581895 0.607894 Li\n0.123041 0.918105 0.392106 Li\n0.595847 0.358412 0.881703 Cr\n0.404153 0.858412 0.618297 Cr\n0.904153 0.641588 0.381703 Cr\n0.095847 0.141588 0.118297 Cr\n0.779720 0.928363 0.565327 P\n0.934938 0.440504 0.732940 P\n0.065062 0.940504 0.767060 P\n0.220280 0.428363 0.934673 P\n0.951832 0.818163 0.049641 P\n0.720280 0.071637 0.065327 P\n0.565062 0.559496 0.232940 P\n0.434938 0.059496 0.267060 P\n0.451832 0.681837 0.950359 P\n0.048168 0.318163 0.450359 P\n0.548168 0.181837 0.549641 P\n0.279720 0.571637 0.434673 P\n0.587790 0.336697 0.602303 O\n0.412210 0.836697 0.897697 O\n0.616941 0.133552 0.941233 O\n0.287581 0.589120 0.985516 O\n0.787581 0.910880 0.014484 O\n0.116941 0.366448 0.058767 O\n0.912210 0.663303 0.102303 O\n0.524776 0.695090 0.117106 O\n0.854954 0.171324 0.117844 O\n0.337716 0.122039 0.138978 O\n0.628253 0.427534 0.147492 O\n0.056970 0.915500 0.148848 O\n0.611044 0.021603 0.203835 O\n0.388956 0.521603 0.296165 O\n0.943030 0.415500 0.351152 O\n0.371747 0.927534 0.352508 O\n0.662284 0.622039 0.361022 O\n0.145046 0.671324 0.382156 O\n0.475224 0.195090 0.382894 O\n0.087790 0.163303 0.397697 O\n0.883059 0.866448 0.441233 O\n0.354954 0.328676 0.882156 O\n0.712419 0.089120 0.514484 O\n0.383059 0.633552 0.558767 O\n0.212419 0.410880 0.485516 O\n0.975224 0.304910 0.617106 O\n0.645046 0.828676 0.617844 O\n0.162284 0.877961 0.638978 O\n0.871747 0.572466 0.647492 O\n0.443030 0.084500 0.648848 O\n0.888956 0.978397 0.703835 O\n0.111044 0.478397 0.796165 O\n0.556970 0.584500 0.851152 O\n0.128253 0.072466 0.852508 O\n0.837716 0.377961 0.861022 O\n0.024776 0.804910 0.882894 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9525939342354346,
"density_atomic": 0.08414081309737316,
"volume": 665.5509726913763,
"volume_molar": 7.157217215182828,
"formula_full": "Li4 Cr4 P12 O36",
"formula_reduced": "LiCr(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -434.78465335,
"energy_per_atom": -7.764011666964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.05665335,
"band_gap": 3.0959,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.694000Z",
"spacegroup": 19
},
{
"id": "mp-765310",
"created_at": "2022-09-04T14:41:35.590526Z",
"structure_string": "Li10 Ni4 O4 F10\n1.0\n-0.000001 -2.069805 -2.069837\n14.462323 -0.000642 -2.069184\n0.000359 -4.139544 4.139607\nLi Ni O F\n10 4 4 10\ndirect\n0.714284 0.571429 0.642858 Li\n0.714284 0.571429 0.142858 Li\n0.855587 0.288822 0.572204 Li\n0.855587 0.288822 0.072206 Li\n0.572984 0.854037 0.713510 Li\n0.572984 0.854038 0.213508 Li\n0.284126 0.431752 0.357937 Li\n0.284127 0.431752 0.857936 Li\n0.144452 0.711106 0.427774 Li\n0.144453 0.711105 0.927774 Li\n0.999964 0.000083 0.499951 Ni\n0.428640 0.142773 0.785747 Ni\n0.999966 0.000085 0.999951 Ni\n0.428641 0.142771 0.285746 Ni\n0.501438 0.997116 0.749288 O\n0.501450 0.997099 0.249230 O\n0.927123 0.145743 0.536432 O\n0.927111 0.145760 0.036490 O\n0.214269 0.571425 0.392865 F\n0.214269 0.571425 0.892865 F\n0.353530 0.292928 0.323236 F\n0.353532 0.292925 0.823212 F\n0.075030 0.849934 0.462508 F\n0.075032 0.849932 0.962483 F\n0.784377 0.431211 0.607812 F\n0.784377 0.431211 0.107810 F\n0.644189 0.711645 0.677905 F\n0.644189 0.711646 0.177907 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 3.7398356791551612,
"density_atomic": 0.11297924640958609,
"volume": 247.83312767453765,
"volume_molar": 5.3303070708825615,
"formula_full": "Li10 Ni4 O4 F10",
"formula_reduced": "Li5Ni2O2F5",
"formula_anonymous": "A2B2C5D5",
"energy": -153.47581723000002,
"energy_per_atom": -5.481279186785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.94381723,
"band_gap": 2.1843000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.100000Z",
"spacegroup": 139
},
{
"id": "mp-1182875",
"created_at": "2022-09-04T14:41:35.596048Z",
"structure_string": "Al2 Hg4 O4 F10\n1.0\n-3.902168 3.902168 4.371376\n3.902168 -3.902168 4.371376\n3.902168 3.902168 -4.371376\nAl Hg O F\n2 4 4 10\ndirect\n0.724303 0.724303 0.000000 Al\n0.224303 0.224303 0.000000 Al\n0.325076 0.825076 0.164003 Hg\n0.661073 0.161073 0.835997 Hg\n0.161073 0.325076 0.500000 Hg\n0.825076 0.661073 0.500000 Hg\n0.133059 0.633059 0.763450 O\n0.869609 0.369609 0.236550 O\n0.369609 0.133059 0.500000 O\n0.633059 0.869609 0.500000 O\n0.517919 0.517919 0.000000 F\n0.017919 0.017919 0.000000 F\n0.526398 0.750622 0.771990 F\n0.978631 0.754408 0.228010 F\n0.478631 0.250622 0.224224 F\n0.026398 0.254408 0.775776 F\n0.754407 0.526398 0.775776 F\n0.750622 0.978631 0.224224 F\n0.254407 0.478631 0.228010 F\n0.250622 0.026398 0.771990 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Al",
"Hg",
"O",
"F"
],
"chemical_system": "Al-F-Hg-O",
"density": 6.924703747077972,
"density_atomic": 0.0751172905150714,
"volume": 266.2502848926271,
"volume_molar": 8.01698346506751,
"formula_full": "Al2 Hg4 O4 F10",
"formula_reduced": "AlHg2O2F5",
"formula_anonymous": "AB2C2D5",
"energy": -86.27939674999999,
"energy_per_atom": -4.313969837499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.91139675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0116129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.692000Z",
"spacegroup": 108
},
{
"id": "mp-766314",
"created_at": "2022-09-04T14:41:35.597348Z",
"structure_string": "Ba2 Ti20 O40\n1.0\n8.493101 0.000000 0.000000\n-3.926168 -9.611653 0.000000\n-3.902364 1.271474 -9.538342\nBa Ti O\n2 20 40\ndirect\n0.998910 0.297077 0.297388 Ba\n0.001090 0.702923 0.702612 Ba\n0.814160 0.397549 0.891234 Ti\n0.822733 0.208531 0.685027 Ti\n0.810465 0.998292 0.487540 Ti\n0.821518 0.808628 0.286416 Ti\n0.819821 0.605892 0.085254 Ti\n0.180179 0.394108 0.914746 Ti\n0.178482 0.191372 0.713584 Ti\n0.189535 0.001708 0.512460 Ti\n0.177267 0.791469 0.314973 Ti\n0.185840 0.602451 0.108766 Ti\n0.472364 0.551299 0.732200 Ti\n0.495288 0.357109 0.541917 Ti\n0.477915 0.154473 0.333489 Ti\n0.478154 0.953929 0.132754 Ti\n0.495785 0.755325 0.940063 Ti\n0.504215 0.244675 0.059937 Ti\n0.521846 0.046071 0.867246 Ti\n0.522085 0.845527 0.666511 Ti\n0.504712 0.642891 0.458083 Ti\n0.527636 0.448701 0.267800 Ti\n0.047737 0.196640 0.831833 O\n0.046553 0.990162 0.634460 O\n0.047951 0.795066 0.439151 O\n0.047493 0.589780 0.233672 O\n0.045852 0.392854 0.037480 O\n0.954148 0.607146 0.962520 O\n0.952507 0.410220 0.766328 O\n0.952049 0.204934 0.560849 O\n0.953447 0.009838 0.365540 O\n0.952263 0.803360 0.168167 O\n0.645187 0.315727 0.268863 O\n0.642620 0.117856 0.069434 O\n0.639380 0.914676 0.867671 O\n0.639840 0.714418 0.666712 O\n0.647517 0.519437 0.473956 O\n0.352483 0.480563 0.526044 O\n0.360160 0.285582 0.333288 O\n0.360620 0.085324 0.132329 O\n0.357380 0.882144 0.930566 O\n0.354813 0.684273 0.731137 O\n0.624891 0.637066 0.933024 O\n0.625030 0.841374 0.137125 O\n0.626882 0.040932 0.334239 O\n0.625743 0.239134 0.533741 O\n0.629804 0.444346 0.737206 O\n0.370196 0.555654 0.262794 O\n0.374257 0.760866 0.466259 O\n0.373118 0.959068 0.665761 O\n0.374970 0.158626 0.862875 O\n0.375109 0.362934 0.066976 O\n0.291597 0.602368 0.970527 O\n0.296068 0.802738 0.179126 O\n0.295679 0.998625 0.374915 O\n0.292502 0.204426 0.573680 O\n0.296258 0.398842 0.777866 O\n0.703742 0.601158 0.222134 O\n0.707498 0.795574 0.426320 O\n0.704321 0.001375 0.625085 O\n0.703932 0.197262 0.820874 O\n0.708403 0.397632 0.029473 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 3.99218556121932,
"density_atomic": 0.07962591337877506,
"volume": 778.6409897123592,
"volume_molar": 7.563041357344417,
"formula_full": "Ba2 Ti20 O40",
"formula_reduced": "BaTi10O20",
"formula_anonymous": "AB10C20",
"energy": -575.25623022,
"energy_per_atom": -9.278326293870968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.77623022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0060772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.671000Z",
"spacegroup": 2
},
{
"id": "mp-540023",
"created_at": "2022-09-04T14:41:47.045263Z",
"structure_string": "Li5 Mn9 P16 O56\n1.0\n9.685718 0.000000 0.000000\n-3.454483 10.455417 0.000000\n-4.548082 -4.025785 11.127807\nLi Mn P O\n5 9 16 56\ndirect\n0.839482 0.478237 0.698315 Li\n0.155050 0.520061 0.783918 Li\n0.023794 0.017276 0.990400 Li\n0.842424 0.481015 0.204276 Li\n0.159606 0.520479 0.311055 Li\n0.747774 0.746958 0.802725 Mn\n0.601305 0.209384 0.416799 Mn\n0.265413 0.268246 0.703451 Mn\n0.384858 0.783891 0.072863 Mn\n0.000488 0.000660 0.498344 Mn\n0.611280 0.213193 0.923115 Mn\n0.736859 0.732118 0.295053 Mn\n0.399415 0.790548 0.578030 Mn\n0.253606 0.258556 0.198595 Mn\n0.102596 0.786752 0.839360 P\n0.355984 0.546429 0.629503 P\n0.261733 0.955036 0.220713 P\n0.348016 0.294952 0.486121 P\n0.890195 0.202905 0.651797 P\n0.652464 0.455160 0.866630 P\n0.742679 0.053020 0.274450 P\n0.350935 0.298469 0.986640 P\n0.643350 0.697691 0.009296 P\n0.256235 0.944422 0.719925 P\n0.110764 0.798704 0.343838 P\n0.348618 0.543077 0.135575 P\n0.657076 0.707587 0.514325 P\n0.739840 0.047893 0.776643 P\n0.647240 0.454714 0.367972 P\n0.897178 0.213633 0.157702 P\n0.984156 0.818656 0.885060 O\n0.273327 0.845259 0.940742 O\n0.040192 0.639646 0.764203 O\n0.508769 0.679082 0.718463 O\n0.747465 0.409668 0.464646 O\n0.754361 0.781812 0.965325 O\n0.484492 0.714230 0.982310 O\n0.205155 0.040912 0.150104 O\n0.267742 0.467880 0.689960 O\n0.425292 0.451497 0.571248 O\n0.959851 0.352656 0.720950 O\n0.723712 0.176709 0.333314 O\n0.577319 0.540938 0.928151 O\n0.733636 0.533807 0.803424 O\n0.248405 0.282531 0.357361 O\n0.423579 0.034216 0.333716 O\n0.884492 0.113736 0.237892 O\n0.727314 0.143970 0.544784 O\n0.589734 0.946726 0.167740 O\n0.018862 0.170269 0.611782 O\n0.236143 0.213835 0.533987 O\n0.498177 0.266103 0.510433 O\n0.255536 0.286340 0.855318 O\n0.262675 0.825534 0.149949 O\n0.498032 0.320404 0.777971 O\n0.756492 0.412923 0.963293 O\n0.880231 0.111274 0.736162 O\n0.811674 0.978599 0.359740 O\n0.188734 0.021561 0.637112 O\n0.120370 0.891694 0.260369 O\n0.243077 0.586458 0.041408 O\n0.735419 0.176928 0.845175 O\n0.504704 0.676121 0.223716 O\n0.741913 0.713536 0.141231 O\n0.505499 0.735246 0.486820 O\n0.982968 0.831544 0.385020 O\n0.769850 0.788000 0.466733 O\n0.411014 0.047860 0.826951 O\n0.274305 0.856383 0.450204 O\n0.115010 0.884588 0.757196 O\n0.577966 0.965165 0.664614 O\n0.753724 0.722415 0.644572 O\n0.268944 0.464828 0.200056 O\n0.418654 0.454208 0.070793 O\n0.271897 0.820105 0.658143 O\n0.040007 0.648822 0.274780 O\n0.583238 0.550589 0.431653 O\n0.802511 0.966255 0.849858 O\n0.733626 0.533161 0.306512 O\n0.507437 0.278095 0.013104 O\n0.236502 0.213263 0.028043 O\n0.255638 0.587764 0.529225 O\n0.491308 0.323756 0.279207 O\n0.955589 0.359831 0.233366 O\n0.727641 0.153783 0.054491 O\n0.019630 0.186800 0.114189 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8302481336268412,
"density_atomic": 0.07631601548132329,
"volume": 1126.8932144530877,
"volume_molar": 7.891057626657396,
"formula_full": "Li5 Mn9 P16 O56",
"formula_reduced": "Li5Mn9(P2O7)8",
"formula_anonymous": "A5B9C16D56",
"energy": -671.89576874,
"energy_per_atom": -7.812741496976744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.41176874,
"band_gap": 0.4862999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9989847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.731000Z",
"spacegroup": 1
},
{
"id": "mp-1192849",
"created_at": "2022-09-04T14:41:35.590581Z",
"structure_string": "Na2 Ni2 P2 O22\n1.0\n6.416759 0.000000 0.000000\n0.000000 6.416759 0.000000\n0.000000 0.000000 9.778643\nNa Ni P O\n2 2 2 22\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.750000 P\n0.500000 0.500000 0.250000 P\n0.500000 0.701625 0.659973 O\n0.500000 0.298375 0.659973 O\n0.298375 0.500000 0.159973 O\n0.701625 0.500000 0.159973 O\n0.500000 0.701625 0.340027 O\n0.500000 0.298375 0.340027 O\n0.701625 0.500000 0.840027 O\n0.298375 0.500000 0.840027 O\n0.000000 0.500000 0.687317 O\n0.500000 0.000000 0.187317 O\n0.000000 0.500000 0.312683 O\n0.500000 0.000000 0.812683 O\n0.198413 0.704765 0.500000 O\n0.801587 0.295235 0.500000 O\n0.295235 0.198413 0.000000 O\n0.704765 0.801587 0.000000 O\n0.801587 0.704765 0.500000 O\n0.198413 0.295235 0.500000 O\n0.704765 0.198413 0.000000 O\n0.295235 0.801587 0.000000 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Ni",
"P",
"O"
],
"chemical_system": "Na-Ni-O-P",
"density": 2.380899728221033,
"density_atomic": 0.06954212917834851,
"volume": 402.63363130845323,
"volume_molar": 8.659701437319459,
"formula_full": "Na2 Ni2 P2 O22",
"formula_reduced": "NaNiPO11",
"formula_anonymous": "ABCD11",
"energy": -141.38430846,
"energy_per_atom": -5.049439587857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.18830846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9840753,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.859000Z",
"spacegroup": 131
},
{
"id": "mp-1247727",
"created_at": "2022-09-04T14:41:35.712004Z",
"structure_string": "Ca8 Mn6 Cr2 O20\n1.0\n7.866978 -0.046489 0.099043\n-0.046991 7.850918 0.102261\n0.100589 0.103074 7.608167\nCa Mn Cr O\n8 6 2 20\ndirect\n0.251403 0.262338 0.265539 Ca\n0.270696 0.278939 0.697508 Ca\n0.250954 0.730961 0.265645 Ca\n0.256379 0.719757 0.707243 Ca\n0.732839 0.253589 0.260046 Ca\n0.720113 0.262054 0.712241 Ca\n0.741704 0.743888 0.267615 Ca\n0.728067 0.733393 0.726484 Ca\n0.003061 0.002960 0.518560 Mn\n0.998988 0.487778 0.003091 Mn\n0.999006 0.508045 0.490999 Mn\n0.508062 0.001863 0.489759 Mn\n0.500224 0.502362 0.999294 Mn\n0.503486 0.503687 0.487096 Mn\n0.030387 0.019256 0.983733 Cr\n0.473759 0.997926 0.006733 Cr\n0.941574 0.930343 0.794447 O\n0.996702 0.553646 0.239699 O\n0.020466 0.510518 0.748807 O\n0.559816 0.998803 0.238962 O\n0.515437 0.016420 0.751732 O\n0.490207 0.494487 0.743563 O\n0.234861 0.956799 0.064592 O\n0.251705 0.008358 0.498272 O\n0.253195 0.503499 0.029093 O\n0.261529 0.498915 0.468831 O\n0.762027 0.010080 0.488033 O\n0.748806 0.512637 0.014491 O\n0.743666 0.501596 0.485642 O\n0.961572 0.219692 0.062957 O\n0.010041 0.251480 0.502123 O\n0.010774 0.762301 0.482153 O\n0.498741 0.255008 0.031117 O\n0.497582 0.262802 0.469411 O\n0.522221 0.749282 0.021806 O\n0.499949 0.744541 0.482680 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.7975557939998046,
"density_atomic": 0.07664066973879949,
"volume": 469.7244964415405,
"volume_molar": 7.857630655530768,
"formula_full": "Ca8 Mn6 Cr2 O20",
"formula_reduced": "Ca4Mn3CrO10",
"formula_anonymous": "AB3C4D10",
"energy": -278.83607078,
"energy_per_atom": -7.745446410555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.09007078,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9991889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.128000Z",
"spacegroup": 1
},
{
"id": "mp-1205522",
"created_at": "2022-09-04T14:41:35.729588Z",
"structure_string": "Y4 Fe2 Si4\n1.0\n2.079530 5.284635 0.000000\n-2.079530 5.284635 0.000000\n0.000000 4.896254 8.738952\nY Fe Si\n4 2 4\ndirect\n0.000244 0.000244 0.328061 Y\n0.999756 0.999756 0.671939 Y\n0.811480 0.811480 0.108950 Y\n0.188520 0.188520 0.891050 Y\n0.727932 0.727932 0.623925 Fe\n0.272068 0.272068 0.376075 Fe\n0.655676 0.655676 0.435683 Si\n0.344324 0.344324 0.564317 Si\n0.500601 0.500601 0.126131 Si\n0.499399 0.499399 0.873869 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Y",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Y",
"density": 5.011288977002402,
"density_atomic": 0.05206315272655785,
"volume": 192.07442262517682,
"volume_molar": 11.566992094445434,
"formula_full": "Y4 Fe2 Si4",
"formula_reduced": "Y2FeSi2",
"formula_anonymous": "AB2C2",
"energy": -71.33475951,
"energy_per_atom": -7.133475950999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.61875951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0169372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.996000Z",
"spacegroup": 12
},
{
"id": "mp-1046056",
"created_at": "2022-09-04T14:41:35.759810Z",
"structure_string": "Ba2 Tl1 Bi2 O7\n1.0\n3.938866 0.000000 0.000000\n0.000000 3.938866 0.000000\n0.000000 0.000000 15.655560\nBa Tl Bi O\n2 1 2 7\ndirect\n0.500000 0.500000 0.678852 Ba\n0.500000 0.500000 0.321148 Ba\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.867690 Bi\n0.000000 0.000000 0.132310 Bi\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.806214 O\n0.500000 0.000000 0.806214 O\n0.000000 0.500000 0.193786 O\n0.500000 0.000000 0.193786 O\n0.000000 0.000000 0.629771 O\n0.000000 0.000000 0.370229 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Tl",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Tl",
"density": 6.898054453674889,
"density_atomic": 0.04940492294892658,
"volume": 242.8907745166461,
"volume_molar": 12.189353612038866,
"formula_full": "Ba2 Tl1 Bi2 O7",
"formula_reduced": "Ba2TlBi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -70.94885336,
"energy_per_atom": -5.912404446666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.13985336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7327899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.599000Z",
"spacegroup": 123
}
]
}