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=-total_magnetization&page=122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=120",
"results": [
{
"id": "mp-685365",
"created_at": "2022-09-04T14:39:59.037645Z",
"structure_string": "Ti7 Fe13 O30\n1.0\n-5.152203 0.000000 0.000000\n2.575164 4.911355 0.000000\n-0.005805 -1.992377 -21.183681\nTi Fe O\n7 13 30\ndirect\n0.197022 0.420166 0.030281 Ti\n0.881759 0.799279 0.128958 Ti\n0.013341 0.008752 0.428777 Ti\n0.317116 0.613449 0.331036 Ti\n0.403022 0.816138 0.626358 Ti\n0.693249 0.392855 0.671655 Ti\n0.095394 0.191554 0.871218 Ti\n0.493234 0.001174 0.072595 Fe\n0.597568 0.195103 0.231048 Fe\n0.889728 0.790144 0.270796 Fe\n0.177454 0.378937 0.172908 Fe\n0.297325 0.581112 0.470545 Fe\n0.607405 0.200805 0.371839 Fe\n0.704560 0.403527 0.524265 Fe\n0.806928 0.618327 0.830987 Fe\n0.993198 0.994795 0.566724 Fe\n0.106952 0.209652 0.729307 Fe\n0.400755 0.798951 0.773949 Fe\n0.505770 0.003949 0.931380 Fe\n0.797425 0.579098 0.969016 Fe\n0.216254 0.179967 0.084817 O\n0.756461 0.090491 0.149229 O\n0.796915 0.244746 0.007104 O\n0.623479 0.560326 0.183797 O\n0.657702 0.683994 0.052644 O\n0.629197 0.949908 0.291097 O\n0.138516 0.628626 0.110715 O\n0.125919 0.887590 0.352115 O\n0.150694 0.028248 0.207583 O\n0.058856 0.372410 0.386549 O\n0.072904 0.516122 0.253604 O\n0.034488 0.778828 0.487992 O\n0.550663 0.453707 0.308637 O\n0.546306 0.713795 0.557325 O\n0.598926 0.840333 0.412069 O\n0.420866 0.145570 0.593347 O\n0.433487 0.287743 0.449717 O\n0.445328 0.564557 0.686743 O\n0.979333 0.239326 0.511539 O\n0.926424 0.494005 0.746534 O\n0.982828 0.633278 0.616485 O\n0.854260 0.966351 0.789303 O\n0.848893 0.104404 0.650961 O\n0.839950 0.351841 0.884335 O\n0.379908 0.058199 0.709268 O\n0.329184 0.297856 0.948589 O\n0.364867 0.425436 0.814064 O\n0.244299 0.760032 0.988912 O\n0.247027 0.900436 0.853956 O\n0.766865 0.844111 0.907326 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.773821334951506,
"density_atomic": 0.09327693854038448,
"volume": 536.0381760208862,
"volume_molar": 6.456194697462868,
"formula_full": "Ti7 Fe13 O30",
"formula_reduced": "Ti7Fe13O30",
"formula_anonymous": "A7B13C30",
"energy": -431.46498255,
"energy_per_atom": -8.629299651,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.52698255,
"band_gap": 0.6774000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.829000Z",
"spacegroup": 1
},
{
"id": "mp-831261",
"created_at": "2022-09-04T14:47:59.358849Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n3.182837 8.233729 0.000000\n-3.182837 8.233729 0.000000\n0.000000 0.149513 14.383744\nLi Mn B O\n10 12 12 36\ndirect\n0.895434 0.895434 0.009941 Li\n0.921183 0.921183 0.641593 Li\n0.684958 0.684958 0.851408 Li\n0.670328 0.670328 0.141938 Li\n0.644789 0.644789 0.508270 Li\n0.435248 0.435248 0.350605 Li\n0.419636 0.419636 0.641118 Li\n0.396001 0.396001 0.009314 Li\n0.170457 0.170457 0.141000 Li\n0.147003 0.147003 0.511646 Li\n0.824575 0.318821 0.989328 Mn\n0.840943 0.336708 0.690303 Mn\n0.575998 0.067634 0.489191 Mn\n0.590308 0.087097 0.190457 Mn\n0.843346 0.338373 0.319495 Mn\n0.588336 0.092889 0.819314 Mn\n0.092889 0.588336 0.819314 Mn\n0.338373 0.843346 0.319495 Mn\n0.087097 0.590308 0.190457 Mn\n0.067634 0.575998 0.489191 Mn\n0.336708 0.840943 0.690303 Mn\n0.318821 0.824575 0.989328 Mn\n0.997144 0.506109 0.003747 B\n0.750196 0.750196 0.664987 B\n0.000141 0.000141 0.162695 B\n0.996035 0.996035 0.833662 B\n0.506109 0.997144 0.003747 B\n0.746929 0.256483 0.503570 B\n0.498948 0.498948 0.832505 B\n0.249225 0.249225 0.332345 B\n0.745850 0.745850 0.333754 B\n0.500797 0.500797 0.163663 B\n0.251013 0.251013 0.660462 B\n0.256483 0.746929 0.503570 B\n0.918063 0.918063 0.872087 O\n0.756802 0.756802 0.237106 O\n0.819179 0.819179 0.719268 O\n0.812788 0.812788 0.390229 O\n0.756026 0.756026 0.569052 O\n0.921688 0.921688 0.196905 O\n0.828259 0.327929 0.544911 O\n0.682614 0.181434 0.559982 O\n0.930854 0.432944 0.060187 O\n0.575351 0.080670 0.045101 O\n0.975725 0.512968 0.909116 O\n0.725843 0.263008 0.408883 O\n0.569117 0.569117 0.219026 O\n0.568098 0.568098 0.887541 O\n0.507651 0.507651 0.067617 O\n0.674347 0.674347 0.709182 O\n0.508401 0.508401 0.735789 O\n0.424678 0.424678 0.207225 O\n0.421901 0.421901 0.872237 O\n0.316890 0.316890 0.719926 O\n0.318809 0.318809 0.386270 O\n0.258139 0.258139 0.235499 O\n0.263746 0.263746 0.564772 O\n0.667762 0.667762 0.371772 O\n0.263008 0.725843 0.408883 O\n0.512968 0.975725 0.909116 O\n0.080670 0.575351 0.045101 O\n0.432944 0.930854 0.060187 O\n0.181434 0.682614 0.559982 O\n0.327929 0.828259 0.544911 O\n0.066941 0.066941 0.220848 O\n0.172376 0.172376 0.372732 O\n0.063277 0.063277 0.889432 O\n0.006799 0.006799 0.736875 O\n0.011615 0.011615 0.066987 O\n0.172068 0.172068 0.693506 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1593626866358435,
"density_atomic": 0.09285068938832416,
"volume": 753.8985489622266,
"volume_molar": 6.485833115157544,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.5730060300001,
"energy_per_atom": -8.008185800428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.82500603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.068000Z",
"spacegroup": 8
},
{
"id": "mp-849625",
"created_at": "2022-09-04T14:39:11.673189Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n3.181608 8.318919 0.000000\n-3.181608 8.318919 0.000000\n0.000000 0.035799 14.283742\nLi Mn B O\n10 12 12 36\ndirect\n0.394938 0.394938 0.009192 Li\n0.420251 0.420251 0.640745 Li\n0.920612 0.920612 0.640324 Li\n0.933849 0.933849 0.350887 Li\n0.433892 0.433892 0.350128 Li\n0.644503 0.644503 0.508809 Li\n0.670248 0.670248 0.140899 Li\n0.170613 0.170613 0.140100 Li\n0.683473 0.683473 0.851284 Li\n0.184243 0.184243 0.849615 Li\n0.065412 0.560439 0.494283 Mn\n0.560439 0.065412 0.494283 Mn\n0.087795 0.591666 0.181868 Mn\n0.591666 0.087795 0.181868 Mn\n0.600326 0.094002 0.824634 Mn\n0.094002 0.600326 0.824634 Mn\n0.310817 0.815194 0.994261 Mn\n0.815194 0.310817 0.994261 Mn\n0.337750 0.842046 0.681825 Mn\n0.842046 0.337750 0.681825 Mn\n0.343901 0.850518 0.324609 Mn\n0.850518 0.343901 0.324609 Mn\n0.001536 0.494155 0.000220 B\n0.494155 0.001536 0.000220 B\n0.750199 0.750199 0.667404 B\n0.253396 0.253396 0.669395 B\n0.750419 0.750419 0.332939 B\n0.251163 0.251163 0.329972 B\n0.251917 0.743688 0.500141 B\n0.743688 0.251917 0.500141 B\n0.500779 0.500779 0.833177 B\n0.000742 0.000742 0.829785 B\n0.501286 0.501286 0.168657 B\n0.002109 0.002109 0.168083 B\n0.266140 0.266140 0.573977 O\n0.755846 0.755846 0.570099 O\n0.261960 0.261960 0.233014 O\n0.759852 0.759852 0.236380 O\n0.817749 0.817749 0.391412 O\n0.318306 0.318306 0.389231 O\n0.819033 0.819033 0.721608 O\n0.320163 0.320163 0.728164 O\n0.089608 0.554057 0.041562 O\n0.554057 0.089608 0.041562 O\n0.924507 0.924507 0.867052 O\n0.424614 0.424614 0.874132 O\n0.925597 0.925597 0.207368 O\n0.425711 0.425711 0.209590 O\n0.175213 0.680020 0.554708 O\n0.680020 0.175213 0.554708 O\n0.740465 0.241439 0.402256 O\n0.241439 0.740465 0.402256 O\n0.014606 0.014606 0.072748 O\n0.507232 0.507232 0.071238 O\n0.510016 0.510016 0.736785 O\n0.011809 0.011809 0.732672 O\n0.568194 0.568194 0.891834 O\n0.067911 0.067911 0.888879 O\n0.569998 0.569998 0.223519 O\n0.069065 0.069065 0.226203 O\n0.340132 0.803301 0.541543 O\n0.803301 0.340132 0.541543 O\n0.673934 0.673934 0.373193 O\n0.175154 0.175154 0.367820 O\n0.674749 0.674749 0.709186 O\n0.176733 0.176733 0.707843 O\n0.925204 0.430167 0.054875 O\n0.430167 0.925204 0.054875 O\n0.491076 0.990740 0.902381 O\n0.990740 0.491076 0.902381 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1501180820066486,
"density_atomic": 0.09257899917796175,
"volume": 756.1110038081224,
"volume_molar": 6.50486699302487,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.5345877100001,
"energy_per_atom": -8.007636967285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.78658771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.971000Z",
"spacegroup": 8
},
{
"id": "mp-849567",
"created_at": "2022-09-04T14:48:25.761143Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n8.251868 0.000000 0.000000\n-4.118337 7.831500 0.000000\n-4.120466 -2.775981 11.696998\nLi Mn B O\n10 12 12 36\ndirect\n0.823134 0.103751 0.802402 Li\n0.893616 0.918075 0.193033 Li\n0.912260 0.609858 0.626130 Li\n0.659929 0.358321 0.378467 Li\n0.161223 0.863789 0.880570 Li\n0.072502 0.346359 0.050865 Li\n0.568662 0.849622 0.555544 Li\n0.149315 0.158031 0.443106 Li\n0.394764 0.409018 0.693309 Li\n0.410659 0.113617 0.130868 Li\n0.392453 0.752310 0.751889 Mn\n0.532026 0.531758 0.155110 Mn\n0.764117 0.767683 0.410457 Mn\n0.584075 0.215394 0.593278 Mn\n0.820118 0.481745 0.839490 Mn\n0.638837 0.007895 0.997816 Mn\n0.286098 0.274594 0.906752 Mn\n0.035412 0.020343 0.658126 Mn\n0.333401 0.960976 0.344380 Mn\n0.071625 0.710604 0.094770 Mn\n0.148124 0.511127 0.498482 Mn\n0.902983 0.267819 0.250937 Mn\n0.206305 0.869835 0.540412 B\n0.044169 0.377727 0.710007 B\n0.286406 0.629532 0.966575 B\n0.256285 0.243896 0.248504 B\n0.005303 0.004512 0.002348 B\n0.503096 0.495326 0.505313 B\n0.752561 0.753529 0.743645 B\n0.461603 0.122577 0.794180 B\n0.528779 0.875031 0.197595 B\n0.718324 0.385531 0.048345 B\n0.794927 0.124202 0.456810 B\n0.940527 0.621024 0.285387 B\n0.321786 0.793150 0.576380 O\n0.381183 0.534444 0.999697 O\n0.352127 0.765982 0.914739 O\n0.101897 0.519468 0.659930 O\n0.039244 0.143837 0.946806 O\n0.853332 0.942877 0.039817 O\n0.875102 0.316631 0.734636 O\n0.028472 0.808101 0.555496 O\n0.110894 0.574783 0.985247 O\n0.756460 0.562537 0.296531 O\n0.633361 0.430338 0.520096 O\n0.387457 0.180046 0.274672 O\n0.891046 0.696775 0.765824 O\n0.571446 0.039448 0.824540 O\n0.633599 0.786526 0.227371 O\n0.789425 0.534573 0.004435 O\n0.270289 0.011075 0.489031 O\n0.523124 0.265365 0.743902 O\n0.287123 0.375355 0.189776 O\n0.546241 0.649505 0.470683 O\n0.792212 0.906520 0.703428 O\n0.331737 0.402801 0.527773 O\n0.579567 0.657393 0.759956 O\n0.092936 0.168817 0.280293 O\n0.288390 0.064243 0.814072 O\n0.347689 0.816059 0.208751 O\n0.130704 0.933912 0.021889 O\n0.908568 0.043778 0.481952 O\n0.820283 0.295863 0.073592 O\n0.157698 0.296710 0.736231 O\n0.049689 0.545389 0.326501 O\n0.608622 0.026367 0.159749 O\n0.005846 0.759401 0.229975 O\n0.851822 0.269141 0.410045 O\n0.622227 0.054760 0.478845 O\n0.542544 0.330374 0.066521 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.150944487324627,
"density_atomic": 0.09260328645077567,
"volume": 755.9126968696655,
"volume_molar": 6.503160946886196,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.91586207,
"energy_per_atom": -8.013083743857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.16786207,
"band_gap": 0.1251,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.230000Z",
"spacegroup": 1
},
{
"id": "mp-1245227",
"created_at": "2022-09-04T14:44:23.766885Z",
"structure_string": "W34 O68\n1.0\n11.616419 -0.039618 -0.727581\n-0.067736 11.738243 0.368829\n-0.753916 0.364787 12.223100\nW O\n34 68\ndirect\n0.402724 0.079970 0.343037 W\n0.771828 0.019193 0.059081 W\n0.311750 0.569223 0.154137 W\n0.908504 0.497205 0.199280 W\n0.487041 0.371304 0.293940 W\n0.803364 0.246800 0.703789 W\n0.143734 0.034764 0.208664 W\n0.028188 0.274048 0.499963 W\n0.956619 0.069598 0.930766 W\n0.081372 0.108037 0.697874 W\n0.745391 0.633573 0.993883 W\n0.168863 0.853363 0.612869 W\n0.592564 0.731766 0.771386 W\n0.250388 0.327400 0.766795 W\n0.687339 0.369873 0.075780 W\n0.658399 0.576010 0.249961 W\n0.660472 0.120257 0.493623 W\n0.522788 0.316762 0.813467 W\n0.843493 0.558384 0.723949 W\n0.889795 0.946832 0.692381 W\n0.109939 0.547090 0.612803 W\n0.501003 0.881335 0.951763 W\n0.794484 0.444518 0.472260 W\n0.887277 0.218393 0.269016 W\n0.341989 0.556603 0.484154 W\n0.931950 0.983836 0.417063 W\n0.310554 0.285502 0.531161 W\n0.343714 0.890174 0.148025 W\n0.933591 0.779117 0.201439 W\n0.486161 0.933274 0.602283 W\n0.522501 0.158388 0.071665 W\n0.224009 0.077074 0.993813 W\n0.126846 0.611582 0.293072 W\n0.164378 0.377820 0.246823 W\n0.175291 0.246568 0.620699 O\n0.635596 0.772487 0.928263 O\n0.873916 0.891417 0.306968 O\n0.448827 0.652837 0.531948 O\n0.020797 0.100407 0.524614 O\n0.785036 0.364052 0.228154 O\n0.997300 0.341699 0.193934 O\n0.015086 0.852324 0.682652 O\n0.010496 0.640836 0.146393 O\n0.483319 0.869324 0.778784 O\n0.708676 0.178898 0.093113 O\n0.754828 0.653738 0.817080 O\n0.868698 0.953482 0.847215 O\n0.275598 0.449327 0.600270 O\n0.636185 0.541062 0.090877 O\n0.870653 0.189974 0.860081 O\n0.066281 0.894296 0.191596 O\n0.983072 0.432233 0.529064 O\n0.544997 0.308351 0.146908 O\n0.456463 0.042557 0.197876 O\n0.272827 0.562740 0.011915 O\n0.153603 0.307005 0.404758 O\n0.014041 0.081103 0.301370 O\n0.332653 0.882080 0.565999 O\n0.198264 0.702943 0.656942 O\n0.291084 0.943631 0.290896 O\n0.547755 0.076708 0.625623 O\n0.848990 0.924377 0.525330 O\n0.249724 0.157211 0.252930 O\n0.170074 0.600596 0.467618 O\n0.835777 0.476142 0.042973 O\n0.522541 0.983926 0.443437 O\n0.379449 0.391340 0.851969 O\n0.341958 0.178189 0.031901 O\n0.509421 0.607171 0.759257 O\n0.000214 0.710074 0.338708 O\n0.134342 0.435593 0.750647 O\n0.635379 0.458961 0.372257 O\n0.849598 0.868642 0.082692 O\n0.078864 0.131360 0.062669 O\n0.302371 0.601539 0.325797 O\n0.399581 0.401899 0.442561 O\n0.483036 0.551261 0.229343 O\n0.528695 0.196467 0.361767 O\n0.280444 0.745532 0.156376 O\n0.855093 0.399374 0.758910 O\n0.652497 0.276475 0.728102 O\n0.382293 0.260275 0.693264 O\n0.200836 0.991072 0.687001 O\n0.073786 0.898759 0.472571 O\n0.828373 0.541819 0.340450 O\n0.781033 0.081107 0.649576 O\n0.807687 0.102000 0.383444 O\n0.591328 0.005091 0.016308 O\n0.100622 0.978862 0.927073 O\n0.178525 0.184268 0.832848 O\n0.749711 0.545332 0.577137 O\n0.980314 0.618957 0.666733 O\n0.340624 0.136598 0.466271 O\n0.631264 0.398937 0.920823 O\n0.616221 0.824237 0.634584 O\n0.318543 0.392294 0.199867 O\n0.342807 0.953862 0.986212 O\n0.791603 0.664656 0.169217 O\n0.758065 0.282810 0.535478 O\n0.479602 0.814365 0.099037 O\n0.963922 0.236995 0.661406 O\n0.516214 0.183693 0.909804 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 7.346692354413876,
"density_atomic": 0.061494247782121016,
"volume": 1658.691726117117,
"volume_molar": 9.793014756984949,
"formula_full": "W34 O68",
"formula_reduced": "WO2",
"formula_anonymous": "AB2",
"energy": -935.71096008,
"energy_per_atom": -9.173636863529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -738.10296008,
"band_gap": 0.5672000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.625000Z",
"spacegroup": 1
},
{
"id": "mp-1099948",
"created_at": "2022-09-04T14:39:40.023772Z",
"structure_string": "K16 Na16 Nb4 W28 O80\n1.0\n0.031517 0.028096 11.594069\n11.785613 0.049324 0.031863\n-5.843092 15.494372 -5.775306\nK Na Nb W O\n16 16 4 28 80\ndirect\n0.300436 0.061816 0.110841 K\n0.302696 0.561278 0.109741 K\n0.803093 0.060541 0.110661 K\n0.799170 0.559490 0.108938 K\n0.205304 0.937584 0.392038 K\n0.186204 0.935717 0.879980 K\n0.700539 0.442641 0.394939 K\n0.694416 0.427260 0.881345 K\n0.697392 0.933886 0.390661 K\n0.055990 0.292731 0.111991 K\n0.054920 0.795910 0.107916 K\n0.549779 0.293771 0.108874 K\n0.551551 0.794535 0.106340 K\n0.453497 0.713203 0.395008 K\n0.441811 0.704360 0.880845 K\n0.941289 0.701514 0.878019 K\n0.293879 0.071036 0.601695 Na\n0.306013 0.566353 0.602998 Na\n0.799518 0.061045 0.597807 Na\n0.815345 0.564654 0.603458 Na\n0.202825 0.441569 0.406562 Na\n0.195069 0.426091 0.898384 Na\n0.704207 0.937473 0.897548 Na\n0.047345 0.275250 0.598630 Na\n0.052960 0.792956 0.605125 Na\n0.564092 0.286639 0.600523 Na\n0.554875 0.786521 0.601841 Na\n0.448983 0.210935 0.404952 Na\n0.438868 0.212983 0.895437 Na\n0.952842 0.220372 0.403657 Na\n0.943137 0.213413 0.899157 Na\n0.951434 0.716791 0.404871 Na\n0.123676 0.573917 0.742830 Nb\n0.604548 0.578120 0.742042 Nb\n0.322361 0.413190 0.744853 Nb\n0.346025 0.917688 0.742130 Nb\n0.001492 0.998125 0.995736 W\n0.012646 0.001205 0.501242 W\n0.000953 0.495446 0.997012 W\n0.015175 0.503946 0.503072 W\n0.499426 0.996810 0.993770 W\n0.514034 0.008389 0.508644 W\n0.498459 0.496610 0.993425 W\n0.516730 0.502836 0.508375 W\n0.251914 0.248109 0.997254 W\n0.262068 0.256332 0.506342 W\n0.248476 0.744832 0.992388 W\n0.265740 0.752733 0.506079 W\n0.749301 0.244378 0.993338 W\n0.764515 0.250111 0.502596 W\n0.750779 0.745847 0.993159 W\n0.765771 0.753966 0.507567 W\n0.106846 0.104971 0.260323 W\n0.069838 0.121772 0.747112 W\n0.099730 0.595084 0.257792 W\n0.598142 0.103606 0.255754 W\n0.596218 0.085871 0.745412 W\n0.597094 0.604857 0.250931 W\n0.349135 0.400305 0.261242 W\n0.364607 0.894035 0.249629 W\n0.851505 0.405070 0.251146 W\n0.876115 0.392751 0.743291 W\n0.856234 0.906422 0.249357 W\n0.838460 0.913636 0.743732 W\n0.127221 0.127813 0.487858 O\n0.118717 0.120842 0.986387 O\n0.132455 0.620650 0.488889 O\n0.118996 0.611898 0.980303 O\n0.629186 0.126947 0.492211 O\n0.616078 0.111147 0.975133 O\n0.634371 0.625171 0.498929 O\n0.618949 0.616047 0.981058 O\n0.130318 0.377875 0.005951 O\n0.148959 0.391075 0.521292 O\n0.127617 0.873153 0.000953 O\n0.144586 0.880823 0.517958 O\n0.623792 0.370013 0.997364 O\n0.652016 0.389013 0.527373 O\n0.628661 0.874112 0.997265 O\n0.648395 0.889053 0.527862 O\n0.384398 0.130188 0.498941 O\n0.372746 0.117868 0.985670 O\n0.383290 0.619626 0.496585 O\n0.367301 0.614723 0.982512 O\n0.880568 0.119426 0.483646 O\n0.869218 0.115967 0.983551 O\n0.885154 0.623414 0.493897 O\n0.870139 0.615894 0.984551 O\n0.378544 0.377720 0.002559 O\n0.401814 0.390201 0.528962 O\n0.377675 0.875291 0.002086 O\n0.400176 0.891837 0.529614 O\n0.881592 0.376853 0.008701 O\n0.899775 0.385012 0.520746 O\n0.875769 0.875427 0.000382 O\n0.896259 0.882687 0.519986 O\n0.066463 0.077802 0.135718 O\n0.079706 0.096381 0.632695 O\n0.068250 0.586265 0.140632 O\n0.095134 0.609238 0.642120 O\n0.569403 0.076073 0.132756 O\n0.592783 0.117638 0.643870 O\n0.574117 0.582976 0.130718 O\n0.591457 0.619076 0.646559 O\n0.448808 0.394515 0.373007 O\n0.419201 0.408278 0.852911 O\n0.442163 0.926601 0.373564 O\n0.429578 0.909078 0.851067 O\n0.953904 0.402451 0.365920 O\n0.937228 0.394635 0.861176 O\n0.949639 0.901225 0.364817 O\n0.937117 0.912320 0.856989 O\n0.318838 0.306090 0.138171 O\n0.314242 0.288093 0.643244 O\n0.315113 0.798322 0.130623 O\n0.344537 0.784209 0.645803 O\n0.819686 0.294409 0.135625 O\n0.842120 0.263641 0.634723 O\n0.823889 0.796768 0.134289 O\n0.844205 0.782771 0.644867 O\n0.207285 0.226035 0.369055 O\n0.194244 0.200663 0.861613 O\n0.210366 0.706703 0.368452 O\n0.187490 0.695033 0.850865 O\n0.701691 0.215082 0.365949 O\n0.697203 0.199773 0.855815 O\n0.699804 0.704057 0.369174 O\n0.680969 0.699101 0.849518 O\n0.449129 0.072187 0.273120 O\n0.420053 0.065865 0.742435 O\n0.446514 0.536707 0.253205 O\n0.443711 0.530651 0.735034 O\n0.954441 0.071013 0.276425 O\n0.904886 0.075870 0.748348 O\n0.944476 0.567845 0.272134 O\n0.946804 0.535095 0.733196 O\n0.195211 0.450166 0.274082 O\n0.150269 0.404158 0.745475 O\n0.203670 0.959807 0.246391 O\n0.185323 0.935367 0.732190 O\n0.692864 0.454683 0.250233 O\n0.701796 0.447269 0.734849 O\n0.698189 0.959157 0.246395 O\n0.665808 0.929806 0.746652 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 6.096687948969922,
"density_atomic": 0.06784692687058091,
"volume": 2122.424797141988,
"volume_molar": 8.876070056182986,
"formula_full": "K16 Na16 Nb4 W28 O80",
"formula_reduced": "K4Na4NbW7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1113.5872885,
"energy_per_atom": -7.733245059027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -934.3632885,
"band_gap": 0.6581000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.975000Z",
"spacegroup": 1
},
{
"id": "mp-759546",
"created_at": "2022-09-04T14:48:03.792564Z",
"structure_string": "Fe12 O12 F12\n1.0\n9.491008 -0.007256 0.000000\n-0.010692 14.177514 0.000000\n0.000000 0.000000 3.078306\nFe O F\n12 12 12\ndirect\n0.010218 0.006483 0.000000 Fe\n0.990111 0.340138 0.000000 Fe\n0.022856 0.661142 0.000000 Fe\n0.215618 0.175840 0.500000 Fe\n0.229177 0.491358 0.500000 Fe\n0.263460 0.806538 0.500000 Fe\n0.520439 0.335208 0.000000 Fe\n0.495674 0.006922 0.000000 Fe\n0.516821 0.660513 0.000000 Fe\n0.751168 0.188395 0.500000 Fe\n0.744276 0.492647 0.500000 Fe\n0.740306 0.825111 0.500000 Fe\n0.086767 0.274188 0.500000 O\n0.101646 0.601261 0.500000 O\n0.139213 0.102685 0.000000 O\n0.154630 0.769380 0.000000 O\n0.147596 0.432856 0.000000 O\n0.416985 0.721139 0.500000 O\n0.589159 0.266344 0.500000 O\n0.604994 0.598110 0.500000 O\n0.650970 0.436346 0.000000 O\n0.660454 0.768542 0.000000 O\n0.848336 0.233670 0.000000 O\n0.895617 0.405044 0.500000 O\n0.099591 0.937218 0.500000 F\n0.334986 0.233703 0.000000 F\n0.350856 0.556546 0.000000 F\n0.350776 0.895835 0.000000 F\n0.391932 0.073197 0.500000 F\n0.400337 0.397237 0.500000 F\n0.605677 0.938028 0.500000 F\n0.658339 0.101238 0.000000 F\n0.855645 0.900434 0.000000 F\n0.850303 0.571994 0.000000 F\n0.897238 0.059903 0.500000 F\n0.907832 0.734805 0.500000 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.3701556757366795,
"density_atomic": 0.08691175867906517,
"volume": 414.21322669278214,
"volume_molar": 6.929028766104787,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -255.98125791,
"energy_per_atom": -7.1105904975000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.12125791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.9999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.473000Z",
"spacegroup": 6
},
{
"id": "mp-1182626",
"created_at": "2022-09-04T14:45:01.460766Z",
"structure_string": "Fe12 P8 H34 O54\n1.0\n2.593087 10.714210 0.000000\n-2.593087 10.714210 0.000000\n0.000000 1.398116 19.351322\nFe P H O\n12 8 34 54\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.227458 0.684868 0.172872 Fe\n0.315132 0.772542 0.327128 Fe\n0.772542 0.315132 0.827128 Fe\n0.684868 0.227458 0.672872 Fe\n0.928412 0.853115 0.420146 Fe\n0.146885 0.071588 0.079854 Fe\n0.071588 0.146885 0.579854 Fe\n0.853115 0.928412 0.920146 Fe\n0.366690 0.420939 0.027058 P\n0.579061 0.633310 0.472942 P\n0.633310 0.579061 0.972942 P\n0.420939 0.366690 0.527058 P\n0.637067 0.546980 0.179530 P\n0.453020 0.362933 0.320470 P\n0.362933 0.453020 0.820470 P\n0.546980 0.637067 0.679530 P\n0.841806 0.148240 0.373101 H\n0.851760 0.158194 0.126899 H\n0.158194 0.851760 0.626899 H\n0.148240 0.841806 0.873101 H\n0.997550 0.611818 0.497759 H\n0.388182 0.002450 0.002241 H\n0.002450 0.388182 0.502241 H\n0.611818 0.997550 0.997759 H\n0.919825 0.080175 0.250000 H\n0.080175 0.919825 0.750000 H\n0.908725 0.305240 0.308441 H\n0.694760 0.091275 0.191559 H\n0.091275 0.694760 0.691559 H\n0.305240 0.908725 0.808441 H\n0.133028 0.122247 0.254547 H\n0.877753 0.866972 0.245453 H\n0.866972 0.877753 0.745453 H\n0.122247 0.133028 0.754547 H\n0.965165 0.550285 0.139544 H\n0.449715 0.034835 0.360456 H\n0.034835 0.449715 0.860456 H\n0.550285 0.965165 0.639544 H\n0.701246 0.719238 0.115428 H\n0.280762 0.298754 0.384572 H\n0.298754 0.280762 0.884572 H\n0.719238 0.701246 0.615428 H\n0.246605 0.388429 0.226293 H\n0.611571 0.753395 0.273707 H\n0.753395 0.611571 0.773707 H\n0.388429 0.246605 0.726293 H\n0.323157 0.183597 0.234666 H\n0.816403 0.676843 0.265334 H\n0.676843 0.816403 0.765334 H\n0.183597 0.323157 0.734666 H\n0.304428 0.339861 0.021766 O\n0.660139 0.695572 0.478234 O\n0.695572 0.660139 0.978234 O\n0.339861 0.304428 0.521766 O\n0.828971 0.325770 0.018421 O\n0.674230 0.171029 0.481579 O\n0.171029 0.674230 0.981579 O\n0.325770 0.828971 0.518421 O\n0.810600 0.344920 0.501279 O\n0.655080 0.189400 0.998721 O\n0.189400 0.655080 0.498721 O\n0.344920 0.810600 0.001279 O\n0.349906 0.471072 0.101988 O\n0.528928 0.650094 0.398012 O\n0.650094 0.528928 0.898012 O\n0.471072 0.349906 0.601988 O\n0.569460 0.473821 0.165522 O\n0.526179 0.430540 0.334478 O\n0.430540 0.526179 0.834478 O\n0.473821 0.569460 0.665522 O\n0.388815 0.411889 0.242540 O\n0.588111 0.611185 0.257460 O\n0.611185 0.588111 0.757460 O\n0.411889 0.388815 0.742540 O\n0.935629 0.304542 0.162475 O\n0.695458 0.064371 0.337525 O\n0.064371 0.695458 0.837525 O\n0.304542 0.935629 0.662475 O\n0.213268 0.527035 0.365147 O\n0.472965 0.786732 0.134853 O\n0.786732 0.472965 0.634853 O\n0.527035 0.213268 0.865147 O\n0.019297 0.968366 0.392356 O\n0.031634 0.980703 0.107644 O\n0.980703 0.031634 0.607644 O\n0.968366 0.019297 0.892356 O\n0.841918 0.772250 0.468517 O\n0.227750 0.158082 0.031483 O\n0.158082 0.227750 0.531483 O\n0.772250 0.841918 0.968517 O\n0.108049 0.891951 0.250000 O\n0.891951 0.108049 0.750000 O\n0.104780 0.127411 0.304573 O\n0.872589 0.895220 0.195427 O\n0.895220 0.872589 0.695427 O\n0.127411 0.104780 0.804573 O\n0.842339 0.652774 0.100470 O\n0.347226 0.157661 0.399530 O\n0.157661 0.347226 0.899530 O\n0.652774 0.842339 0.600470 O\n0.627442 0.828143 0.276941 O\n0.171857 0.372558 0.223059 O\n0.372558 0.171857 0.723059 O\n0.828143 0.627442 0.776941 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.8047047957647573,
"density_atomic": 0.10043980896813033,
"volume": 1075.2708623158426,
"volume_molar": 5.995770822215355,
"formula_full": "Fe12 P8 H34 O54",
"formula_reduced": "Fe6P4H17O27",
"formula_anonymous": "A4B6C17D27",
"energy": -719.3147981999999,
"energy_per_atom": -6.660322205555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -655.1447982,
"band_gap": 1.7833,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.9999817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.832000Z",
"spacegroup": 15
},
{
"id": "mp-744374",
"created_at": "2022-09-04T14:44:54.929741Z",
"structure_string": "Fe12 P8 H34 O54\n1.0\n2.606340 10.511048 0.000000\n-2.606340 10.511048 0.000000\n0.000000 0.825455 19.540646\nFe P H O\n12 8 34 54\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.231340 0.677633 0.173610 Fe\n0.322367 0.768660 0.326390 Fe\n0.768660 0.322367 0.826390 Fe\n0.677633 0.231340 0.673610 Fe\n0.929809 0.856535 0.416724 Fe\n0.143465 0.070191 0.083276 Fe\n0.070191 0.143465 0.583276 Fe\n0.856535 0.929809 0.916724 Fe\n0.369398 0.421018 0.024959 P\n0.578982 0.630602 0.475041 P\n0.630602 0.578982 0.975041 P\n0.421018 0.369398 0.524959 P\n0.640564 0.545069 0.180478 P\n0.454931 0.359436 0.319522 P\n0.359436 0.454931 0.819522 P\n0.545069 0.640564 0.680478 P\n0.995669 0.613524 0.488211 H\n0.386476 0.004331 0.011789 H\n0.004331 0.386476 0.511789 H\n0.613524 0.995669 0.988211 H\n0.858008 0.137188 0.373889 H\n0.862812 0.141992 0.126111 H\n0.141992 0.862812 0.626111 H\n0.137188 0.858008 0.873889 H\n0.942043 0.576288 0.249715 H\n0.423712 0.057957 0.250285 H\n0.057957 0.423712 0.750285 H\n0.576288 0.942043 0.749715 H\n0.191873 0.438249 0.233376 H\n0.561751 0.808127 0.266624 H\n0.808127 0.561751 0.766624 H\n0.438249 0.191873 0.733376 H\n0.706686 0.721869 0.113104 H\n0.278131 0.293314 0.386896 H\n0.293314 0.278131 0.886896 H\n0.721869 0.706686 0.613104 H\n0.972177 0.543255 0.140833 H\n0.456745 0.027823 0.359167 H\n0.027823 0.456745 0.859167 H\n0.543255 0.972177 0.640833 H\n0.693650 0.083371 0.201260 H\n0.916629 0.306350 0.298740 H\n0.306350 0.916629 0.798740 H\n0.083371 0.693650 0.701260 H\n0.824169 0.878825 0.147151 H\n0.121175 0.175831 0.352849 H\n0.175831 0.121175 0.852849 H\n0.878825 0.824169 0.647151 H\n0.922984 0.077016 0.250000 H\n0.077016 0.922984 0.750000 H\n0.310306 0.334997 0.013391 O\n0.665003 0.689694 0.486609 O\n0.689694 0.665003 0.986609 O\n0.334997 0.310306 0.513391 O\n0.821262 0.327782 0.018921 O\n0.672218 0.178738 0.481079 O\n0.178738 0.672218 0.981079 O\n0.327782 0.821262 0.518921 O\n0.809661 0.341774 0.499738 O\n0.658226 0.190339 0.000262 O\n0.190339 0.658226 0.500262 O\n0.341774 0.809661 0.999738 O\n0.338427 0.474190 0.101002 O\n0.525810 0.661573 0.398998 O\n0.661573 0.525810 0.898998 O\n0.474190 0.338427 0.601002 O\n0.573158 0.467336 0.167564 O\n0.532664 0.426842 0.332436 O\n0.426842 0.532664 0.832436 O\n0.467336 0.573158 0.667564 O\n0.396900 0.397792 0.241623 O\n0.602208 0.603100 0.258377 O\n0.603100 0.602208 0.758377 O\n0.397792 0.396900 0.741623 O\n0.933547 0.310108 0.161504 O\n0.689892 0.066453 0.338496 O\n0.066453 0.689892 0.838496 O\n0.310108 0.933547 0.661504 O\n0.213064 0.528625 0.363195 O\n0.471375 0.786936 0.136805 O\n0.786936 0.471375 0.636805 O\n0.528625 0.213064 0.863195 O\n0.030751 0.954070 0.391801 O\n0.045930 0.969249 0.108199 O\n0.969249 0.045930 0.608199 O\n0.954070 0.030751 0.891801 O\n0.831984 0.783680 0.463744 O\n0.216320 0.168016 0.036256 O\n0.168016 0.216320 0.536256 O\n0.783680 0.831984 0.963744 O\n0.110914 0.889086 0.250000 O\n0.889086 0.110914 0.750000 O\n0.094812 0.135874 0.319785 O\n0.864126 0.905188 0.180215 O\n0.905188 0.864126 0.680215 O\n0.135874 0.094812 0.819785 O\n0.843955 0.663718 0.102022 O\n0.336282 0.156045 0.397978 O\n0.156045 0.336282 0.897978 O\n0.663718 0.843955 0.602022 O\n0.116296 0.422574 0.225834 O\n0.577426 0.883704 0.274166 O\n0.883704 0.577426 0.774166 O\n0.422574 0.116296 0.725834 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.8168195947423156,
"density_atomic": 0.1008736543043064,
"volume": 1070.6462529274045,
"volume_molar": 5.969983740088326,
"formula_full": "Fe12 P8 H34 O54",
"formula_reduced": "Fe6P4H17O27",
"formula_anonymous": "A4B6C17D27",
"energy": -719.4781507099999,
"energy_per_atom": -6.661834728796295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -655.30815071,
"band_gap": 1.5183000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.9998599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.539000Z",
"spacegroup": 15
},
{
"id": "mp-1203339",
"created_at": "2022-09-04T14:44:16.117101Z",
"structure_string": "Ca16 Fe8 Co8 O40\n1.0\n5.325489 0.000000 0.000000\n0.000000 11.217682 0.000000\n0.000000 0.000000 15.194306\nCa Fe Co O\n16 8 8 40\ndirect\n0.980205 0.737056 0.892607 Ca\n0.019795 0.262944 0.392607 Ca\n0.980205 0.762944 0.107393 Ca\n0.019795 0.237056 0.607393 Ca\n0.019795 0.262944 0.107393 Ca\n0.980205 0.737056 0.607393 Ca\n0.019795 0.237056 0.892607 Ca\n0.980205 0.762944 0.392607 Ca\n0.512851 0.985725 0.107324 Ca\n0.487149 0.014275 0.607324 Ca\n0.512851 0.514275 0.892676 Ca\n0.487149 0.485725 0.392676 Ca\n0.487149 0.014275 0.892676 Ca\n0.512851 0.985725 0.392676 Ca\n0.487149 0.485725 0.107324 Ca\n0.512851 0.514275 0.607324 Ca\n0.446813 0.783765 0.750000 Fe\n0.553187 0.216235 0.250000 Fe\n0.446813 0.716235 0.250000 Fe\n0.553187 0.283765 0.750000 Fe\n0.949413 0.966924 0.750000 Fe\n0.050587 0.033076 0.250000 Fe\n0.949413 0.533076 0.250000 Fe\n0.050587 0.466924 0.750000 Fe\n0.493846 0.750000 0.000000 Co\n0.506154 0.250000 0.500000 Co\n0.506154 0.250000 0.000000 Co\n0.493846 0.750000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.080436 0.806291 0.750000 O\n0.919564 0.193709 0.250000 O\n0.080436 0.693709 0.250000 O\n0.919564 0.306291 0.750000 O\n0.584623 0.944176 0.750000 O\n0.415377 0.055824 0.250000 O\n0.584623 0.555824 0.250000 O\n0.415377 0.444176 0.750000 O\n0.739736 0.875509 0.982209 O\n0.260264 0.124491 0.482209 O\n0.739736 0.624491 0.017791 O\n0.260264 0.375509 0.517791 O\n0.260264 0.124491 0.017791 O\n0.739736 0.875509 0.517791 O\n0.260264 0.375509 0.982209 O\n0.739736 0.624491 0.482209 O\n0.237716 0.876525 0.989719 O\n0.762284 0.123475 0.489719 O\n0.237716 0.623475 0.010281 O\n0.762284 0.376526 0.510281 O\n0.762284 0.123475 0.010281 O\n0.237716 0.876525 0.510281 O\n0.762284 0.376526 0.989719 O\n0.237716 0.623475 0.489719 O\n0.026731 0.034338 0.859819 O\n0.973269 0.965662 0.359819 O\n0.026731 0.465662 0.140181 O\n0.973269 0.534338 0.640181 O\n0.973269 0.965662 0.140181 O\n0.026731 0.034338 0.640181 O\n0.973269 0.534338 0.859819 O\n0.026731 0.465662 0.359819 O\n0.514086 0.714721 0.858830 O\n0.485914 0.285279 0.358830 O\n0.514086 0.785279 0.141170 O\n0.485914 0.214721 0.641170 O\n0.485914 0.285279 0.141170 O\n0.514086 0.714721 0.641170 O\n0.485914 0.214721 0.858830 O\n0.514086 0.785279 0.358830 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O",
"density": 4.023644654858303,
"density_atomic": 0.07932115174975621,
"volume": 907.7024023446721,
"volume_molar": 7.592099493208013,
"formula_full": "Ca16 Fe8 Co8 O40",
"formula_reduced": "Ca2FeCoO5",
"formula_anonymous": "ABC2D5",
"energy": -519.26849054,
"energy_per_atom": -7.212062368611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.63649054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.9998206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.277000Z",
"spacegroup": 57
},
{
"id": "mp-774303",
"created_at": "2022-09-04T14:46:07.817599Z",
"structure_string": "Li12 Mn10 Fe2 B12 O36\n1.0\n12.739687 0.000000 0.000000\n0.000000 8.264851 0.000000\n0.000000 4.131084 7.170211\nLi Mn Fe B O\n12 10 2 12 36\ndirect\n0.500000 0.982427 0.301339 Li\n0.249830 0.982085 0.301459 Li\n0.000000 0.981783 0.302005 Li\n0.750170 0.982085 0.301459 Li\n0.500000 0.301386 0.715863 Li\n0.750193 0.301047 0.716235 Li\n0.000000 0.301594 0.716053 Li\n0.249807 0.301047 0.716235 Li\n0.750167 0.715524 0.983428 Li\n0.000000 0.715032 0.983825 Li\n0.500000 0.716097 0.982878 Li\n0.249833 0.715524 0.983428 Li\n0.375071 0.359346 0.011967 Mn\n0.874953 0.360190 0.011834 Mn\n0.624929 0.359346 0.011967 Mn\n0.125047 0.360190 0.011834 Mn\n0.875000 0.011954 0.628211 Mn\n0.374961 0.011733 0.628909 Mn\n0.625039 0.011733 0.628909 Mn\n0.125000 0.011954 0.628211 Mn\n0.373805 0.628866 0.359189 Mn\n0.626195 0.628866 0.359189 Mn\n0.875652 0.632667 0.359406 Fe\n0.124348 0.632667 0.359406 Fe\n0.374956 0.000150 0.999909 B\n0.625044 0.000150 0.999909 B\n0.875147 0.997839 0.000454 B\n0.124853 0.997839 0.000454 B\n0.248755 0.666584 0.665594 B\n0.500000 0.666623 0.666528 B\n0.751245 0.666584 0.665594 B\n0.000000 0.667103 0.664517 B\n0.500000 0.333528 0.333351 B\n0.750734 0.334338 0.333566 B\n0.000000 0.335608 0.334169 B\n0.249266 0.334338 0.333566 B\n0.625117 0.922502 0.193304 O\n0.374883 0.922502 0.193304 O\n0.875541 0.916662 0.194863 O\n0.124459 0.916662 0.194863 O\n0.246819 0.580525 0.557835 O\n0.500000 0.580468 0.559048 O\n0.753181 0.580525 0.557835 O\n0.000000 0.581886 0.556075 O\n0.374938 0.193748 0.884148 O\n0.875041 0.191420 0.887435 O\n0.124959 0.191420 0.887435 O\n0.625062 0.193748 0.884148 O\n0.250127 0.860085 0.579842 O\n0.000000 0.860582 0.579755 O\n0.500000 0.860240 0.580365 O\n0.749873 0.860085 0.579842 O\n0.249977 0.559223 0.858997 O\n0.500000 0.559530 0.860004 O\n0.000000 0.558921 0.857990 O\n0.750023 0.559223 0.858997 O\n0.500000 0.250615 0.222346 O\n0.000000 0.253291 0.222082 O\n0.750111 0.251586 0.222199 O\n0.249889 0.251586 0.222199 O\n0.374896 0.884289 0.922121 O\n0.625104 0.884289 0.922121 O\n0.875075 0.883833 0.921061 O\n0.124925 0.883833 0.921061 O\n0.500000 0.527268 0.250758 O\n0.751457 0.527791 0.252100 O\n0.000000 0.528855 0.253857 O\n0.248543 0.527791 0.252100 O\n0.750235 0.222300 0.527182 O\n0.500000 0.222401 0.526952 O\n0.000000 0.222183 0.527740 O\n0.249765 0.222300 0.527182 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.189430891341202,
"density_atomic": 0.09536890012513745,
"volume": 754.9630949452688,
"volume_molar": 6.3145750366189635,
"formula_full": "Li12 Mn10 Fe2 B12 O36",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -568.36061547,
"energy_per_atom": -7.893897437083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.43661547,
"band_gap": 2.6116,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 57.9996962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.387000Z",
"spacegroup": 6
},
{
"id": "mp-1245020",
"created_at": "2022-09-04T14:45:07.702409Z",
"structure_string": "W34 O68\n1.0\n11.354398 0.115993 -0.412885\n0.128928 12.203230 -0.214135\n-0.450023 -0.224590 11.182492\nW O\n34 68\ndirect\n0.905989 0.810436 0.904509 W\n0.680304 0.094031 0.233864 W\n0.342728 0.757978 0.431335 W\n0.646124 0.812158 0.833423 W\n0.445582 0.145603 0.447375 W\n0.000009 0.944715 0.642296 W\n0.862075 0.529919 0.958912 W\n0.930310 0.199503 0.570946 W\n0.614672 0.857451 0.562316 W\n0.940651 0.165569 0.178044 W\n0.898292 0.662957 0.286281 W\n0.056018 0.009097 0.023728 W\n0.838719 0.921040 0.384757 W\n0.160439 0.336989 0.764599 W\n0.673891 0.521450 0.153069 W\n0.644978 0.657567 0.381653 W\n0.821797 0.460306 0.400242 W\n0.728871 0.059246 0.930822 W\n0.635571 0.247453 0.701808 W\n0.880615 0.697629 0.561127 W\n0.143520 0.617492 0.955208 W\n0.149694 0.629471 0.670666 W\n0.443458 0.296362 0.167637 W\n0.370210 0.999887 0.201663 W\n0.536414 0.522235 0.829670 W\n0.393202 0.404742 0.552724 W\n0.160834 0.817136 0.199701 W\n0.653040 0.861358 0.171906 W\n0.134479 0.059663 0.420019 W\n0.158645 0.560596 0.387663 W\n0.416383 0.158198 0.908458 W\n0.384592 0.592833 0.134900 W\n0.344531 0.991255 0.642539 W\n0.128491 0.381671 0.080639 W\n0.117433 0.082164 0.913706 O\n0.775890 0.139979 0.089478 O\n0.301272 0.066494 0.348617 O\n0.660163 0.841087 0.368138 O\n0.013555 0.303488 0.692809 O\n0.889347 0.984650 0.941826 O\n0.526573 0.060106 0.316107 O\n0.559211 0.087993 0.965795 O\n0.956305 0.087060 0.701421 O\n0.763883 0.401784 0.234158 O\n0.987675 0.510138 0.339464 O\n0.238601 0.501836 0.060882 O\n0.710810 0.704523 0.561467 O\n0.444214 0.301275 0.994383 O\n0.331177 0.854659 0.293503 O\n0.826725 0.601556 0.116771 O\n0.619739 0.400338 0.759686 O\n0.101740 0.920722 0.348656 O\n0.589456 0.231840 0.183838 O\n0.275666 0.226730 0.831078 O\n0.666472 0.488190 0.436808 O\n0.004805 0.314331 0.144612 O\n0.094138 0.183545 0.523304 O\n0.285969 0.453439 0.417084 O\n0.115054 0.514239 0.547003 O\n0.416244 0.267377 0.329485 O\n0.959984 0.640953 0.884640 O\n0.437802 0.552538 0.949061 O\n0.496102 0.004192 0.564623 O\n0.358132 0.844784 0.602613 O\n0.566384 0.656218 0.193851 O\n0.595051 0.667935 0.804863 O\n0.866367 0.405830 0.874911 O\n0.031421 0.846681 0.050557 O\n0.220196 0.677479 0.509079 O\n0.514742 0.279462 0.546444 O\n0.245283 0.709090 0.072317 O\n0.852347 0.053214 0.274472 O\n0.187879 0.709786 0.821749 O\n0.824901 0.820219 0.226880 O\n0.171760 0.977687 0.599691 O\n0.271227 0.355443 0.648348 O\n0.956374 0.034260 0.483384 O\n0.213194 0.967900 0.124314 O\n0.310077 0.629017 0.304320 O\n0.028907 0.514777 0.043818 O\n0.759289 0.193090 0.596598 O\n0.682655 0.895280 0.000425 O\n0.677206 0.518142 0.968418 O\n0.083163 0.141618 0.282689 O\n0.261372 0.318718 0.156729 O\n0.318860 0.126919 0.564623 O\n0.881875 0.313572 0.458808 O\n0.844485 0.875276 0.569020 O\n0.380601 0.134495 0.101241 O\n0.365186 0.009928 0.803977 O\n0.498144 0.184629 0.762477 O\n0.033212 0.761909 0.620733 O\n0.084415 0.681346 0.283868 O\n0.495437 0.444435 0.180672 O\n0.439979 0.523346 0.670237 O\n0.110429 0.320813 0.933734 O\n0.481948 0.908331 0.133658 O\n0.682023 0.957702 0.782553 O\n0.879441 0.541965 0.559095 O\n0.153230 0.500706 0.796306 O\n0.506377 0.733356 0.477018 O\n0.739010 0.178662 0.841417 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 7.879702243699401,
"density_atomic": 0.06595571705575305,
"volume": 1546.4921700991945,
"volume_molar": 9.130581894681582,
"formula_full": "W34 O68",
"formula_reduced": "WO2",
"formula_anonymous": "AB2",
"energy": -932.87344511,
"energy_per_atom": -9.145818089313726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -735.26544511,
"band_gap": 0.9226,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.9988094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.777000Z",
"spacegroup": 1
}
]
}