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=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12164",
"results": [
{
"id": "mp-32314",
"created_at": "2022-09-04T14:40:15.869649Z",
"structure_string": "Li4 Ni4 P8 O28\n1.0\n-6.470317 0.000000 0.000000\n2.673055 8.873823 0.000000\n-0.719344 -4.334662 -9.493297\nLi Ni P O\n4 4 8 28\ndirect\n0.033892 0.165219 0.476273 Li\n0.940924 0.929919 0.945751 Li\n0.347959 0.936464 0.403260 Li\n0.541033 0.500097 0.979538 Li\n0.632752 0.486872 0.250913 Ni\n0.370082 0.503061 0.741760 Ni\n0.712420 0.097997 0.217792 Ni\n0.288509 0.891712 0.768885 Ni\n0.879778 0.545141 0.704058 P\n0.577936 0.300540 0.459558 P\n0.420082 0.689666 0.530937 P\n0.090488 0.192532 0.793910 P\n0.114277 0.432821 0.296534 P\n0.699631 0.189208 0.949603 P\n0.302428 0.803878 0.042638 P\n0.918714 0.808571 0.198149 P\n0.373959 0.321033 0.538639 O\n0.990413 0.122290 0.645109 O\n0.956344 0.510603 0.265740 O\n0.778938 0.456572 0.542301 O\n0.302123 0.330084 0.821138 O\n0.073021 0.711904 0.086004 O\n0.570268 0.295838 0.308985 O\n0.309356 0.450890 0.206779 O\n0.046154 0.458461 0.707670 O\n0.928640 0.278117 0.905163 O\n0.401645 0.668038 0.950201 O\n0.254684 0.902937 0.967122 O\n0.744649 0.087382 0.022807 O\n0.365305 0.847475 0.549810 O\n0.562239 0.074287 0.813251 O\n0.981826 0.727938 0.736056 O\n0.205964 0.538436 0.458639 O\n0.685998 0.518800 0.792450 O\n0.710199 0.671236 0.186267 O\n0.864628 0.917403 0.134452 O\n0.040682 0.913403 0.341045 O\n0.610057 0.331958 0.042380 O\n0.613446 0.652749 0.446875 O\n0.010332 0.259342 0.290564 O\n0.430623 0.919068 0.183777 O\n0.434219 0.698386 0.682437 O\n0.111527 0.054129 0.831752 O\n0.634313 0.139659 0.432903 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.9194573496301555,
"density_atomic": 0.08072337067198113,
"volume": 545.0713917632813,
"volume_molar": 7.46021964874451,
"formula_full": "Li4 Ni4 P8 O28",
"formula_reduced": "LiNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -313.22226257,
"energy_per_atom": -7.118687785681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.82226257,
"band_gap": 0.0262,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.713000Z",
"spacegroup": 1
},
{
"id": "mp-1200749",
"created_at": "2022-09-04T14:40:15.870400Z",
"structure_string": "Zr20 Ge16\n1.0\n7.304775 0.000000 0.000000\n0.000000 7.304775 0.000000\n0.000000 0.000000 13.242655\nZr Ge\n20 16\ndirect\n0.828901 0.171099 0.750000 Zr\n0.171099 0.828901 0.250000 Zr\n0.671099 0.671099 0.500000 Zr\n0.328901 0.328901 0.000000 Zr\n0.997819 0.343674 0.529933 Zr\n0.002181 0.656326 0.029933 Zr\n0.843674 0.502181 0.279933 Zr\n0.156326 0.497819 0.779933 Zr\n0.656326 0.002181 0.970067 Zr\n0.343674 0.997819 0.470067 Zr\n0.502181 0.843674 0.720067 Zr\n0.497819 0.156326 0.220067 Zr\n0.502365 0.344731 0.621833 Zr\n0.497635 0.655269 0.121833 Zr\n0.844731 0.997635 0.371833 Zr\n0.155269 0.002365 0.871833 Zr\n0.655269 0.497635 0.878167 Zr\n0.344731 0.502365 0.378167 Zr\n0.997635 0.844731 0.628167 Zr\n0.002365 0.155269 0.128167 Zr\n0.639938 0.299286 0.420515 Ge\n0.360062 0.700714 0.920515 Ge\n0.799286 0.860062 0.170515 Ge\n0.200714 0.139938 0.670515 Ge\n0.700714 0.360062 0.079485 Ge\n0.299286 0.639938 0.579485 Ge\n0.860062 0.799286 0.829485 Ge\n0.139938 0.200714 0.329485 Ge\n0.697787 0.037553 0.566305 Ge\n0.302213 0.962447 0.066305 Ge\n0.537553 0.802213 0.316305 Ge\n0.462447 0.197787 0.816305 Ge\n0.962447 0.302213 0.933695 Ge\n0.037553 0.697787 0.433695 Ge\n0.802213 0.537553 0.683695 Ge\n0.197787 0.462447 0.183695 Ge\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zr",
"Ge"
],
"chemical_system": "Ge-Zr",
"density": 7.01867052312223,
"density_atomic": 0.050946429082900924,
"volume": 706.6245985841357,
"volume_molar": 11.820535547644894,
"formula_full": "Zr20 Ge16",
"formula_reduced": "Zr5Ge4",
"formula_anonymous": "A4B5",
"energy": -275.33091765,
"energy_per_atom": -7.648081045833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.33091765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0124431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.396000Z",
"spacegroup": 92
},
{
"id": "mp-1521864",
"created_at": "2022-09-04T14:40:15.877992Z",
"structure_string": "Na1 Ca1 Tb1 Fe1 O6\n1.0\n0.000000 -4.043415 -4.043415\n4.043415 0.000000 -4.043415\n4.043415 -4.043415 0.000000\nNa Ca Tb Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Fe\n0.770915 0.229085 0.229085 O\n0.229085 0.770915 0.770915 O\n0.770915 0.229085 0.770915 O\n0.229085 0.770915 0.229085 O\n0.770915 0.770915 0.229085 O\n0.229085 0.229085 0.770915 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Tb",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Na-O-Tb",
"density": 4.695194082201167,
"density_atomic": 0.07563539001899341,
"volume": 132.21324035598704,
"volume_molar": 7.962067437594665,
"formula_full": "Na1 Ca1 Tb1 Fe1 O6",
"formula_reduced": "NaCaTbFeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.98340388,
"energy_per_atom": -6.798340388,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.60540388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9969609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.172000Z",
"spacegroup": 216
},
{
"id": "mp-532705",
"created_at": "2022-09-04T14:40:15.879673Z",
"structure_string": "Ca8 Mg5 Fe2 Si16 O48\n1.0\n4.530588 6.166646 0.000000\n-4.530588 6.166646 0.000000\n0.000000 1.149235 16.377605\nCa Mg Fe Si O\n8 5 2 16 48\ndirect\n0.242658 0.757342 0.000000 Ca\n0.765649 0.459329 0.111380 Ca\n0.488893 0.019630 0.244037 Ca\n0.009455 0.736761 0.376626 Ca\n0.735083 0.264917 0.500000 Ca\n0.263239 0.990545 0.623374 Ca\n0.980370 0.511107 0.755963 Ca\n0.540671 0.234351 0.888620 Ca\n0.085720 0.406153 0.250175 Mg\n0.403331 0.345558 0.374611 Mg\n0.343850 0.656150 0.500000 Mg\n0.654442 0.596669 0.625389 Mg\n0.593847 0.914280 0.749825 Mg\n0.146877 0.090711 0.119665 Fe\n0.909289 0.853123 0.880335 Fe\n0.079991 0.393230 0.522375 Si\n0.390539 0.334766 0.647998 Si\n0.327248 0.645186 0.773406 Si\n0.640570 0.592577 0.896103 Si\n0.585856 0.890263 0.024336 Si\n0.892747 0.820218 0.149809 Si\n0.830068 0.137065 0.272564 Si\n0.606770 0.920009 0.477625 Si\n0.143044 0.081278 0.396949 Si\n0.918722 0.856956 0.603051 Si\n0.862935 0.169932 0.727436 Si\n0.179782 0.107253 0.850191 Si\n0.109737 0.414144 0.975664 Si\n0.407423 0.359430 0.103897 Si\n0.354814 0.672752 0.226594 Si\n0.665234 0.609461 0.352002 Si\n0.943691 0.234559 0.207202 O\n0.243829 0.194540 0.333639 O\n0.192178 0.495309 0.459166 O\n0.488447 0.119343 0.663918 O\n0.493212 0.446764 0.584913 O\n0.336056 0.440749 0.736912 O\n0.108221 0.735544 0.790722 O\n0.437604 0.750848 0.711065 O\n0.429321 0.603714 0.863528 O\n0.750891 0.382265 0.904435 O\n0.739971 0.713832 0.835160 O\n0.587786 0.683912 0.989404 O\n0.367324 0.990824 0.039884 O\n0.701825 0.976117 0.957227 O\n0.684085 0.843377 0.113632 O\n0.559251 0.663944 0.263088 O\n0.975202 0.603283 0.163988 O\n0.016892 0.919015 0.091434 O\n0.880657 0.511553 0.336082 O\n0.841906 0.927453 0.239072 O\n0.659049 0.815125 0.388389 O\n0.615519 0.235993 0.289278 O\n0.511518 0.135703 0.461254 O\n0.935006 0.091024 0.361709 O\n0.814521 0.909609 0.513283 O\n0.236585 0.865587 0.413703 O\n0.134413 0.763415 0.586297 O\n0.090391 0.185479 0.486717 O\n0.908976 0.064994 0.638291 O\n0.864297 0.488482 0.538746 O\n0.765441 0.056309 0.792798 O\n0.764007 0.384481 0.710722 O\n0.184875 0.340951 0.611611 O\n0.072547 0.158094 0.760928 O\n0.080985 0.983108 0.908566 O\n0.396717 0.024798 0.836012 O\n0.156623 0.315915 0.886368 O\n0.023883 0.298175 0.042773 O\n0.009176 0.632676 0.960116 O\n0.316088 0.412214 0.010596 O\n0.286168 0.260029 0.164840 O\n0.617735 0.249109 0.095565 O\n0.396286 0.570679 0.136472 O\n0.249152 0.562396 0.288935 O\n0.264456 0.891779 0.209278 O\n0.553236 0.506788 0.415087 O\n0.504691 0.807822 0.540834 O\n0.805460 0.756171 0.666361 O\n",
"nsites": 79,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Mg-O-Si",
"density": 3.2138631419168697,
"density_atomic": 0.08632629750209933,
"volume": 915.1324948006584,
"volume_molar": 6.976021136379155,
"formula_full": "Ca8 Mg5 Fe2 Si16 O48",
"formula_reduced": "Ca8Mg5Fe2(SiO3)16",
"formula_anonymous": "A2B5C8D16E48",
"energy": -620.48246816,
"energy_per_atom": -7.85420845772152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -582.99446816,
"band_gap": 3.5485999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.551000Z",
"spacegroup": 5
},
{
"id": "mp-1218516",
"created_at": "2022-09-04T14:40:15.880541Z",
"structure_string": "Sr4 Mn1 Ru1 O8\n1.0\n2.828373 -6.244336 0.000000\n2.828373 6.244336 0.000000\n0.000000 0.000000 5.656334\nSr Mn Ru O\n4 1 1 8\ndirect\n0.642358 0.357642 0.000000 Sr\n0.144476 0.855524 0.500000 Sr\n0.855524 0.144476 0.500000 Sr\n0.357642 0.642358 0.000000 Sr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ru\n0.754804 0.754804 0.754794 O\n0.245196 0.245196 0.245206 O\n0.245196 0.245196 0.754794 O\n0.754804 0.754804 0.245206 O\n0.838286 0.161714 0.000000 O\n0.342591 0.657409 0.500000 O\n0.657409 0.342591 0.500000 O\n0.161714 0.838286 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Ru",
"O"
],
"chemical_system": "Mn-O-Ru-Sr",
"density": 5.273285281907814,
"density_atomic": 0.07007127941536628,
"volume": 199.796551694329,
"volume_molar": 8.594306840470468,
"formula_full": "Sr4 Mn1 Ru1 O8",
"formula_reduced": "Sr4MnRuO8",
"formula_anonymous": "ABC4D8",
"energy": -101.3476013,
"energy_per_atom": -7.239114378571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.1836013,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9862755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.206000Z",
"spacegroup": 65
},
{
"id": "mp-973785",
"created_at": "2022-09-04T14:40:16.022188Z",
"structure_string": "Pb2 N2\n1.0\n1.892875 -3.278556 0.000000\n1.892875 3.278556 0.000000\n0.000000 0.000000 6.558980\nPb N\n2 2\ndirect\n0.666667 0.333333 0.870341 Pb\n0.333333 0.666667 0.370341 Pb\n0.666667 0.333333 0.504660 N\n0.333333 0.666667 0.004660 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pb",
"N"
],
"chemical_system": "N-Pb",
"density": 9.024154586219664,
"density_atomic": 0.04913479490177717,
"volume": 81.40870452387546,
"volume_molar": 12.25636694330067,
"formula_full": "Pb2 N2",
"formula_reduced": "PbN",
"formula_anonymous": "AB",
"energy": -21.45180213,
"energy_per_atom": -5.3629505325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.72980213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.235000Z",
"spacegroup": 186
},
{
"id": "mp-1206073",
"created_at": "2022-09-04T14:40:19.082035Z",
"structure_string": "Hf2 Cu1 Si1 As2\n1.0\n5.181892 0.000000 0.000000\n0.000000 5.181892 0.000000\n0.000000 0.000000 25.586143\nHf Cu Si As\n2 1 1 2\ndirect\n0.500000 0.500000 0.227619 Hf\n0.500000 0.500000 0.772381 Hf\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.682261 As\n0.500000 0.500000 0.317739 As\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Hf",
"Cu",
"Si",
"As"
],
"chemical_system": "As-Cu-Hf-Si",
"density": 1.4464347340522428,
"density_atomic": 0.008733125736961524,
"volume": 687.0392320822752,
"volume_molar": 68.95744938736283,
"formula_full": "Hf2 Cu1 Si1 As2",
"formula_reduced": "Hf2CuSiAs2",
"formula_anonymous": "ABC2D2",
"energy": -20.12521956,
"energy_per_atom": -3.3542032600000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.19621956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9712925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.182000Z",
"spacegroup": 123
},
{
"id": "mp-1181538",
"created_at": "2022-09-04T14:40:15.884334Z",
"structure_string": "Fe1 Mo6 C8 N2 O20\n1.0\n3.838517 10.296541 0.000000\n-3.838517 10.296541 0.000000\n0.000000 1.891031 8.084431\nFe Mo C N O\n1 6 8 2 20\ndirect\n0.000000 0.000000 0.000000 Fe\n0.090102 0.090102 0.581721 Mo\n0.909898 0.909898 0.418279 Mo\n0.804847 0.326413 0.295627 Mo\n0.326413 0.804847 0.295627 Mo\n0.195153 0.673587 0.704373 Mo\n0.673587 0.195153 0.704373 Mo\n0.376791 0.376791 0.158658 C\n0.623209 0.623209 0.841342 C\n0.192928 0.468100 0.244834 C\n0.468100 0.192928 0.244834 C\n0.807072 0.531900 0.755166 C\n0.531900 0.807072 0.755166 C\n0.314814 0.314814 0.374308 C\n0.685186 0.685186 0.625692 C\n0.288848 0.288848 0.185301 N\n0.711152 0.711152 0.814699 N\n0.175284 0.175284 0.509418 O\n0.824716 0.824716 0.490582 O\n0.538563 0.538563 0.311709 O\n0.461437 0.461437 0.688291 O\n0.825272 0.296114 0.548481 O\n0.296114 0.825272 0.548481 O\n0.174728 0.703886 0.451519 O\n0.703886 0.174728 0.451519 O\n0.077037 0.077037 0.804068 O\n0.922963 0.922963 0.195932 O\n0.867952 0.432295 0.228417 O\n0.432295 0.867952 0.228417 O\n0.132048 0.567705 0.771583 O\n0.567705 0.132048 0.771583 O\n0.057420 0.057420 0.358859 O\n0.942580 0.942580 0.641141 O\n0.848156 0.232356 0.112282 O\n0.232356 0.848156 0.112282 O\n0.151844 0.767644 0.887718 O\n0.767644 0.151844 0.887718 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Fe",
"Mo",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-Mo-N-O",
"density": 2.794823005196028,
"density_atomic": 0.05789851809721183,
"volume": 639.0491711355523,
"volume_molar": 10.40120016524223,
"formula_full": "Fe1 Mo6 C8 N2 O20",
"formula_reduced": "FeMo6C8(NO10)2",
"formula_anonymous": "AB2C6D8E20",
"energy": -285.31043615,
"energy_per_atom": -7.711092868918919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.38043615000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9261274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.432000Z",
"spacegroup": 12
},
{
"id": "mp-627355",
"created_at": "2022-09-04T14:40:15.894882Z",
"structure_string": "Ce8 Ge8 Pt8\n1.0\n4.501637 0.000000 0.000000\n0.000000 7.725284 0.000000\n0.000000 0.000000 14.631157\nCe Ge Pt\n8 8 8\ndirect\n0.500000 0.788848 0.253164 Ce\n0.000000 0.292504 0.500000 Ce\n0.500000 0.702907 0.500000 Ce\n0.000000 0.297093 0.000000 Ce\n0.000000 0.211152 0.246836 Ce\n0.000000 0.211152 0.753164 Ce\n0.500000 0.707496 0.000000 Ce\n0.500000 0.788848 0.746836 Ce\n0.000000 0.911656 0.404802 Ge\n0.000000 0.588929 0.149309 Ge\n0.500000 0.411071 0.649309 Ge\n0.000000 0.588929 0.850691 Ge\n0.500000 0.411071 0.350691 Ge\n0.000000 0.911656 0.595198 Ge\n0.500000 0.088344 0.904802 Ge\n0.500000 0.088344 0.095198 Ge\n0.000000 0.920777 0.890536 Pt\n0.000000 0.920777 0.109464 Pt\n0.500000 0.415642 0.148799 Pt\n0.000000 0.584358 0.648799 Pt\n0.500000 0.415642 0.851201 Pt\n0.500000 0.079223 0.609464 Pt\n0.500000 0.079223 0.390536 Pt\n0.000000 0.584358 0.351201 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Pt"
],
"chemical_system": "Ce-Ge-Pt",
"density": 10.647932912900057,
"density_atomic": 0.047168019929394324,
"volume": 508.8193236842575,
"volume_molar": 12.767423285977502,
"formula_full": "Ce8 Ge8 Pt8",
"formula_reduced": "CeGePt",
"formula_anonymous": "ABC",
"energy": -159.81698399,
"energy_per_atom": -6.6590409995833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.81698399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0726999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.123000Z",
"spacegroup": 59
},
{
"id": "mp-781673",
"created_at": "2022-09-04T14:40:15.895978Z",
"structure_string": "Li5 Mn10 B10 O30\n1.0\n5.301455 0.000000 0.000000\n2.365041 5.273758 0.000000\n0.276657 0.253557 22.210948\nLi Mn B O\n5 10 10 30\ndirect\n0.028416 0.142864 0.813037 Li\n0.773416 0.256893 0.587257 Li\n0.226681 0.743238 0.413247 Li\n0.979882 0.853908 0.187814 Li\n0.575996 0.655683 0.988415 Li\n0.526169 0.135456 0.879979 Mn\n0.276109 0.265713 0.520545 Mn\n0.869907 0.077554 0.325459 Mn\n0.325396 0.525542 0.277117 Mn\n0.929627 0.322788 0.076488 Mn\n0.076383 0.668148 0.922656 Mn\n0.671763 0.475736 0.724982 Mn\n0.128609 0.924124 0.675216 Mn\n0.723695 0.734389 0.479768 Mn\n0.475555 0.864270 0.122389 Mn\n0.576714 0.002399 0.749545 B\n0.223446 0.397968 0.650617 B\n0.826709 0.197519 0.455809 B\n0.376223 0.401364 0.145581 B\n0.972632 0.204043 0.943928 B\n0.020693 0.801069 0.052591 B\n0.627805 0.598047 0.856350 B\n0.172077 0.803085 0.544281 B\n0.776864 0.602287 0.350046 B\n0.425632 0.994295 0.250813 B\n0.004689 0.115219 0.408075 O\n0.407793 0.068247 0.798553 O\n0.483326 0.135006 0.294761 O\n0.010009 0.314327 0.659041 O\n0.621326 0.113583 0.466439 O\n0.177635 0.290599 0.932332 O\n0.791157 0.085075 0.740686 O\n0.349644 0.226549 0.105414 O\n0.943269 0.046435 0.898335 O\n0.393943 0.332926 0.601584 O\n0.202948 0.488188 0.192923 O\n0.797238 0.286969 0.990811 O\n0.268724 0.546123 0.694707 O\n0.862816 0.349887 0.501295 O\n0.423104 0.512824 0.868290 O\n0.573126 0.497035 0.130472 O\n0.140122 0.647385 0.498693 O\n0.740403 0.447698 0.306037 O\n0.193413 0.744508 0.004097 O\n0.802961 0.513900 0.808796 O\n0.604806 0.666986 0.398242 O\n0.074106 0.923939 0.102213 O\n0.661999 0.754288 0.901443 O\n0.204127 0.924135 0.258995 O\n0.796753 0.733969 0.056702 O\n0.377462 0.888758 0.533043 O\n0.987857 0.691744 0.341741 O\n0.530498 0.854353 0.705391 O\n0.599404 0.919880 0.201876 O\n0.995458 0.885851 0.591332 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1344409161848463,
"density_atomic": 0.08856870966277686,
"volume": 620.9868045883373,
"volume_molar": 6.7993999042428745,
"formula_full": "Li5 Mn10 B10 O30",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -449.56917338,
"energy_per_atom": -8.173984970545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.27917338,
"band_gap": 0.0362,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0569399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.303000Z",
"spacegroup": 1
},
{
"id": "mp-1651930",
"created_at": "2022-09-04T14:40:15.899206Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n3.073941 0.031554 4.986498\n-1.046875 14.428198 0.649183\n-5.890768 -0.260172 0.241291\nLi Mn Co O\n14 8 2 24\ndirect\n0.168195 0.335124 0.327670 Li\n0.169844 0.340880 0.836969 Li\n0.673522 0.827857 0.333587 Li\n0.671311 0.829699 0.836391 Li\n0.165727 0.832546 0.833473 Li\n0.164428 0.832222 0.333182 Li\n0.347926 0.171984 0.182943 Li\n0.344931 0.169369 0.678605 Li\n0.987440 0.496970 0.484038 Li\n0.988057 0.498288 0.982753 Li\n0.841337 0.673577 0.179331 Li\n0.839091 0.672763 0.677642 Li\n0.492905 0.993234 0.992144 Li\n0.486737 0.988612 0.481807 Li\n0.009393 0.993489 0.001192 Mn\n0.006286 0.993779 0.498435 Mn\n0.322184 0.673918 0.171488 Mn\n0.321800 0.674114 0.670184 Mn\n0.835311 0.165965 0.666341 Mn\n0.835669 0.165208 0.165312 Mn\n0.495919 0.499840 0.497759 Mn\n0.495571 0.501328 0.997754 Mn\n0.667606 0.334590 0.329821 Co\n0.674377 0.334773 0.833734 Co\n0.137638 0.076491 0.309435 O\n0.132758 0.075367 0.805483 O\n0.191727 0.593666 0.861946 O\n0.188435 0.594369 0.361327 O\n0.982935 0.236323 0.479553 O\n0.998814 0.245337 0.019076 O\n0.340714 0.421290 0.152248 O\n0.340079 0.417291 0.648549 O\n0.822646 0.414913 0.662088 O\n0.811899 0.415615 0.137559 O\n0.530004 0.247802 0.526163 O\n0.529094 0.244095 0.006666 O\n0.638272 0.582996 0.343126 O\n0.634423 0.583565 0.835973 O\n0.689151 0.082900 0.320143 O\n0.702356 0.089649 0.857457 O\n0.481327 0.741290 0.995004 O\n0.479593 0.741743 0.493464 O\n0.854058 0.926229 0.177709 O\n0.848613 0.928608 0.677899 O\n0.307996 0.924622 0.150623 O\n0.310014 0.926323 0.653543 O\n0.021147 0.744354 0.015639 O\n0.020741 0.745034 0.516773 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9527422807114876,
"density_atomic": 0.11001995076141581,
"volume": 436.2845071989769,
"volume_molar": 5.473680653665567,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.8714789,
"energy_per_atom": -6.893155810416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.7634789,
"band_gap": 0.1593,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9882991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.234000Z",
"spacegroup": 1
},
{
"id": "mp-1200369",
"created_at": "2022-09-04T14:40:15.904789Z",
"structure_string": "Zn4 S4 O40\n1.0\n4.195911 3.188385 -0.505768\n4.195911 -3.188385 -0.505768\n-1.015296 0.000000 -24.205823\nZn S O\n4 4 40\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.075795 0.924205 0.250000 Zn\n0.924205 0.075795 0.750000 Zn\n0.382664 0.324170 0.385617 S\n0.675830 0.617336 0.114383 S\n0.617336 0.675830 0.614383 S\n0.324170 0.382664 0.885617 S\n0.094506 0.374153 0.378269 O\n0.625847 0.905494 0.121731 O\n0.905494 0.625847 0.621731 O\n0.374153 0.094506 0.878269 O\n0.507920 0.431638 0.337733 O\n0.568362 0.492080 0.162267 O\n0.492080 0.568362 0.662267 O\n0.431638 0.507920 0.837733 O\n0.415801 0.449954 0.438920 O\n0.550046 0.584199 0.061080 O\n0.584199 0.550046 0.561080 O\n0.449954 0.415801 0.938920 O\n0.510816 0.035911 0.394030 O\n0.964089 0.489184 0.105970 O\n0.489184 0.964089 0.605970 O\n0.035911 0.510816 0.894030 O\n0.870328 0.399417 0.462292 O\n0.600583 0.129672 0.037708 O\n0.129672 0.600583 0.537708 O\n0.399417 0.870328 0.962292 O\n0.152614 0.873103 0.427316 O\n0.126897 0.847386 0.072684 O\n0.847386 0.126897 0.572684 O\n0.873103 0.152614 0.927316 O\n0.739332 0.799084 0.483464 O\n0.200916 0.260668 0.016536 O\n0.260668 0.200916 0.516536 O\n0.799084 0.739332 0.983464 O\n0.676719 0.028457 0.225867 O\n0.971543 0.323281 0.274133 O\n0.323281 0.971543 0.774133 O\n0.028457 0.676719 0.725867 O\n0.085547 0.575167 0.216832 O\n0.424833 0.914453 0.283168 O\n0.914453 0.424833 0.783168 O\n0.575167 0.085547 0.716832 O\n0.869438 0.745837 0.301306 O\n0.254163 0.130562 0.198694 O\n0.130562 0.254163 0.698694 O\n0.745837 0.869438 0.801306 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zn",
"S",
"O"
],
"chemical_system": "O-S-Zn",
"density": 2.6272128509351806,
"density_atomic": 0.0737401724499205,
"volume": 650.9341978091855,
"volume_molar": 8.166702843134582,
"formula_full": "Zn4 S4 O40",
"formula_reduced": "ZnSO10",
"formula_anonymous": "ABC10",
"energy": -221.9834313,
"energy_per_atom": -4.62465481875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.5034313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0089162,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.719000Z",
"spacegroup": 15
}
]
}