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_uncorrected&page=46",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=44",
"results": [
{
"id": "mp-662600",
"created_at": "2022-09-04T14:40:58.343938Z",
"structure_string": "La40 Ti22 S88 O12\n1.0\n10.490285 0.000000 0.000000\n0.000000 14.421275 0.000000\n0.000000 0.000000 22.813700\nLa Ti S O\n40 22 88 12\ndirect\n0.049260 0.959311 0.839505 La\n0.049260 0.540689 0.839505 La\n0.363777 0.462314 0.335869 La\n0.364378 0.750000 0.339591 La\n0.612746 0.250000 0.034153 La\n0.363777 0.462314 0.164131 La\n0.952684 0.750000 0.158845 La\n0.950740 0.459311 0.160495 La\n0.332910 0.055202 0.530912 La\n0.926040 0.750000 0.966916 La\n0.332910 0.055202 0.969088 La\n0.926040 0.750000 0.533084 La\n0.950740 0.040689 0.339505 La\n0.049260 0.540689 0.660495 La\n0.047316 0.250000 0.658845 La\n0.332910 0.444798 0.969088 La\n0.636223 0.537686 0.835869 La\n0.635622 0.250000 0.660409 La\n0.073960 0.250000 0.466917 La\n0.364378 0.750000 0.160409 La\n0.950740 0.040689 0.160495 La\n0.387254 0.750000 0.534153 La\n0.636223 0.962314 0.835869 La\n0.612746 0.250000 0.465847 La\n0.667090 0.944798 0.469088 La\n0.667090 0.555202 0.030912 La\n0.950740 0.459311 0.339505 La\n0.636223 0.962314 0.664131 La\n0.387254 0.750000 0.965847 La\n0.635622 0.250000 0.839591 La\n0.636223 0.537686 0.664131 La\n0.952684 0.750000 0.341155 La\n0.049260 0.959311 0.660495 La\n0.363777 0.037686 0.335869 La\n0.073960 0.250000 0.033084 La\n0.332910 0.444798 0.530912 La\n0.047316 0.250000 0.841155 La\n0.667090 0.555202 0.469088 La\n0.363777 0.037686 0.164131 La\n0.667090 0.944798 0.030912 La\n0.841113 0.750000 0.750000 Ti\n0.339129 0.598260 0.750000 Ti\n0.158887 0.250000 0.250000 Ti\n0.155482 0.618606 0.062189 Ti\n0.664657 0.632882 0.250000 Ti\n0.335343 0.132882 0.750000 Ti\n0.543038 0.750000 0.750000 Ti\n0.155482 0.881394 0.062189 Ti\n0.335343 0.367118 0.750000 Ti\n0.664657 0.867118 0.250000 Ti\n0.456962 0.250000 0.250000 Ti\n0.844518 0.381394 0.937811 Ti\n0.339129 0.901740 0.750000 Ti\n0.155482 0.881394 0.437811 Ti\n0.141585 0.750000 0.750000 Ti\n0.844518 0.118606 0.562189 Ti\n0.858415 0.250000 0.250000 Ti\n0.844518 0.118606 0.937811 Ti\n0.660871 0.098260 0.250000 Ti\n0.660871 0.401740 0.250000 Ti\n0.155482 0.618606 0.437811 Ti\n0.844518 0.381394 0.562189 Ti\n0.921753 0.887060 0.070080 S\n0.839500 0.380608 0.043612 S\n0.160500 0.619392 0.956388 S\n0.661334 0.250000 0.181853 S\n0.498306 0.088357 0.066132 S\n0.841779 0.116564 0.829812 S\n0.161225 0.060147 0.425251 S\n0.498306 0.411643 0.066132 S\n0.389024 0.880216 0.068762 S\n0.838775 0.939853 0.574749 S\n0.338877 0.250000 0.673174 S\n0.078247 0.387060 0.929920 S\n0.839500 0.119392 0.043612 S\n0.841779 0.383436 0.829812 S\n0.334162 0.008347 0.670590 S\n0.670241 0.750000 0.011726 S\n0.161225 0.439853 0.074749 S\n0.319732 0.250000 0.331450 S\n0.334162 0.491653 0.670590 S\n0.334162 0.491653 0.829410 S\n0.105859 0.386505 0.750000 S\n0.105859 0.113495 0.750000 S\n0.389024 0.619784 0.068762 S\n0.158221 0.616564 0.170188 S\n0.665838 0.508347 0.170590 S\n0.839500 0.380608 0.456388 S\n0.665838 0.991653 0.329410 S\n0.841779 0.383436 0.670188 S\n0.661123 0.750000 0.173174 S\n0.610976 0.119784 0.931238 S\n0.501694 0.911643 0.566132 S\n0.501694 0.588357 0.566132 S\n0.665838 0.991653 0.170590 S\n0.921753 0.887060 0.429920 S\n0.078247 0.387060 0.570080 S\n0.338877 0.250000 0.826826 S\n0.838775 0.939853 0.925251 S\n0.670241 0.750000 0.488274 S\n0.841779 0.116564 0.670188 S\n0.001605 0.250000 0.334081 S\n0.160500 0.619392 0.543612 S\n0.661334 0.250000 0.318147 S\n0.158221 0.883436 0.170188 S\n0.610976 0.380216 0.931238 S\n0.838775 0.560147 0.574749 S\n0.319732 0.250000 0.168550 S\n0.329759 0.250000 0.988274 S\n0.567976 0.114742 0.750000 S\n0.432024 0.885258 0.250000 S\n0.501694 0.588357 0.933868 S\n0.160500 0.880608 0.956388 S\n0.001605 0.250000 0.165919 S\n0.161225 0.060147 0.074749 S\n0.498306 0.411643 0.433868 S\n0.998395 0.750000 0.665919 S\n0.389024 0.619784 0.431238 S\n0.665838 0.508347 0.329410 S\n0.078247 0.112940 0.929920 S\n0.338666 0.750000 0.681853 S\n0.498306 0.088357 0.433868 S\n0.161225 0.439853 0.425251 S\n0.846545 0.580617 0.750000 S\n0.921753 0.612940 0.070080 S\n0.680268 0.750000 0.831450 S\n0.153455 0.080617 0.250000 S\n0.158221 0.883436 0.329812 S\n0.894141 0.613495 0.250000 S\n0.680268 0.750000 0.668550 S\n0.501694 0.911643 0.933868 S\n0.334162 0.008347 0.829410 S\n0.338666 0.750000 0.818147 S\n0.078247 0.112940 0.570080 S\n0.158221 0.616564 0.329812 S\n0.998395 0.750000 0.834081 S\n0.661123 0.750000 0.326826 S\n0.921753 0.612940 0.429920 S\n0.160500 0.880608 0.543612 S\n0.839500 0.119392 0.456388 S\n0.567976 0.385258 0.750000 S\n0.432024 0.614742 0.250000 S\n0.894141 0.886505 0.250000 S\n0.153455 0.419383 0.250000 S\n0.389024 0.880216 0.431238 S\n0.329759 0.250000 0.511726 S\n0.610976 0.119784 0.568762 S\n0.838775 0.560147 0.925251 S\n0.846545 0.919383 0.750000 S\n0.610976 0.380216 0.568762 S\n0.143329 0.750000 0.435791 O\n0.847786 0.113603 0.250000 O\n0.525304 0.887266 0.750000 O\n0.525304 0.612734 0.750000 O\n0.856671 0.250000 0.935791 O\n0.847786 0.386397 0.250000 O\n0.143329 0.750000 0.064209 O\n0.152214 0.613603 0.750000 O\n0.474696 0.387266 0.250000 O\n0.856671 0.250000 0.564209 O\n0.474696 0.112734 0.250000 O\n0.152214 0.886397 0.750000 O\n",
"nsites": 162,
"nelements": 4,
"elements": [
"La",
"Ti",
"S",
"O"
],
"chemical_system": "La-O-S-Ti",
"density": 4.629916556503005,
"density_atomic": 0.04693840657883504,
"volume": 3451.331474746893,
"volume_molar": 12.829878981693936,
"formula_full": "La40 Ti22 S88 O12",
"formula_reduced": "La20Ti11(S22O3)2",
"formula_anonymous": "A6B11C20D44",
"energy": -1182.37938792,
"energy_per_atom": -7.298638197037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.87138792,
"band_gap": 0.2809999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.163553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.517000Z",
"spacegroup": 59
},
{
"id": "mp-738639",
"created_at": "2022-09-04T14:42:52.507827Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n10.283278 0.006152 0.001864\n-5.136311 8.896353 0.000000\n0.005931 0.003424 30.582915\nBa Ir Pd O\n42 24 9 99\ndirect\n0.656893 0.006980 0.000157 Ba\n0.343107 0.350087 0.999843 Ba\n0.000000 0.637786 0.000000 Ba\n0.333995 0.024728 0.929472 Ba\n0.689089 0.666005 0.929467 Ba\n0.989296 0.320450 0.930777 Ba\n0.666005 0.690732 0.070528 Ba\n0.010704 0.331154 0.069223 Ba\n0.310911 0.976916 0.070533 Ba\n0.326315 0.330191 0.857832 Ba\n0.995039 0.661953 0.854387 Ba\n0.670829 0.999126 0.858025 Ba\n0.673685 0.003875 0.142168 Ba\n0.329171 0.328296 0.141975 Ba\n0.004961 0.666913 0.145613 Ba\n0.675986 0.669669 0.781397 Ba\n0.005122 0.338374 0.787980 Ba\n0.332741 0.001320 0.784082 Ba\n0.324014 0.993683 0.218603 Ba\n0.667259 0.668579 0.215918 Ba\n0.994878 0.333253 0.212020 Ba\n0.312035 0.335046 0.711134 Ba\n0.007017 0.677203 0.710162 Ba\n0.667306 0.976290 0.711236 Ba\n0.687965 0.023011 0.288866 Ba\n0.332694 0.308984 0.288764 Ba\n0.992983 0.670186 0.289838 Ba\n0.355548 0.998370 0.640498 Ba\n0.657823 0.653956 0.640802 Ba\n0.997776 0.360337 0.640939 Ba\n0.644452 0.642822 0.359502 Ba\n0.002224 0.362561 0.359061 Ba\n0.342177 0.996133 0.359198 Ba\n0.336951 0.312238 0.570211 Ba\n0.982859 0.667094 0.569922 Ba\n0.681161 0.011648 0.570605 Ba\n0.663049 0.975287 0.429789 Ba\n0.318839 0.330487 0.429395 Ba\n0.017141 0.684235 0.430078 Ba\n0.668445 0.667314 0.501812 Ba\n1.000000 0.337194 0.500000 Ba\n0.331555 0.998869 0.498188 Ba\n0.662204 0.332195 0.889422 Ir\n0.337796 0.669990 0.110578 Ir\n0.672393 0.337842 0.612094 Ir\n0.327607 0.665449 0.387906 Ir\n0.989269 0.994710 0.544325 Ir\n0.010731 0.005440 0.455675 Ir\n0.665707 0.331150 0.523949 Ir\n0.334293 0.665443 0.476051 Ir\n0.333993 0.669610 0.668624 Ir\n0.666007 0.335616 0.331376 Ir\n0.000081 0.999437 0.903320 Ir\n0.999919 0.999357 0.096680 Ir\n0.002171 0.000364 0.819102 Ir\n0.997829 0.998193 0.180898 Ir\n0.670211 0.332051 0.972908 Ir\n0.329789 0.661840 0.027092 Ir\n0.327631 0.660942 0.837055 Ir\n0.672369 0.333311 0.162945 Ir\n0.994687 0.992970 0.735563 Ir\n0.005313 0.998283 0.264437 Ir\n0.671305 0.339009 0.803844 Ir\n0.328695 0.667703 0.196156 Ir\n0.334579 0.667271 0.752626 Ir\n0.665421 0.332693 0.247374 Ir\n0.000000 0.978851 1.000000 Pd\n0.404994 0.740424 0.932402 Pd\n0.595006 0.335430 0.067598 Pd\n0.598702 0.263980 0.708003 Pd\n0.401298 0.665278 0.291997 Pd\n0.064184 0.066603 0.640195 Pd\n0.935816 0.002420 0.359805 Pd\n0.666196 0.313790 0.427490 Pd\n0.333804 0.647594 0.572510 Pd\n0.326878 0.814871 0.984819 O\n0.491165 0.676232 0.985123 O\n0.169624 0.489649 0.993766 O\n0.673122 0.487994 0.015181 O\n0.830376 0.320025 0.006234 O\n0.508835 0.185067 0.014877 O\n0.814674 0.325110 0.848721 O\n0.505092 0.179350 0.847753 O\n0.668342 0.491702 0.848326 O\n0.185326 0.510436 0.151279 O\n0.331658 0.823360 0.151674 O\n0.494908 0.674258 0.152247 O\n0.993081 0.144257 0.692720 O\n0.149590 0.002446 0.692658 O\n0.828716 0.819433 0.703920 O\n0.006919 0.151176 0.307280 O\n0.171284 0.990716 0.296080 O\n0.850410 0.852855 0.307342 O\n0.677034 0.189506 0.655790 O\n0.514100 0.326509 0.654506 O\n0.833255 0.511399 0.645224 O\n0.322966 0.512472 0.344210 O\n0.166745 0.678145 0.354776 O\n0.485900 0.812410 0.345494 O\n0.497941 0.824168 0.631286 O\n0.324650 0.512844 0.627566 O\n0.186087 0.683129 0.629617 O\n0.502059 0.326228 0.368714 O\n0.813913 0.497042 0.370383 O\n0.675350 0.188194 0.372434 O\n0.829804 0.341492 0.567388 O\n0.511691 0.167575 0.568347 O\n0.657008 0.481749 0.567274 O\n0.170196 0.511689 0.432612 O\n0.342992 0.824741 0.432726 O\n0.488309 0.655885 0.431653 O\n0.998519 0.151476 0.587585 O\n0.140681 0.994845 0.587101 O\n0.816967 0.828957 0.575717 O\n0.001481 0.152957 0.412415 O\n0.183033 0.011990 0.424283 O\n0.859319 0.854164 0.412899 O\n0.328694 0.515042 0.517542 O\n0.180907 0.672023 0.513107 O\n0.489566 0.819850 0.514291 O\n0.671306 0.186348 0.482458 O\n0.510434 0.330284 0.485709 O\n0.819093 0.491117 0.486893 O\n0.000000 0.849448 0.500000 O\n0.849240 0.003987 0.497586 O\n0.150760 0.154747 0.502414 O\n0.841948 0.992395 0.941573 O\n0.151002 0.159130 0.941781 O\n0.007856 0.852433 0.944630 O\n0.158052 0.150447 0.058427 O\n0.992144 0.844576 0.055370 O\n0.848998 0.008128 0.058219 O\n0.995529 0.153854 0.860087 O\n0.162048 0.003228 0.859616 O\n0.843104 0.839833 0.859445 O\n0.004471 0.158325 0.139913 O\n0.156896 0.996729 0.140555 O\n0.837952 0.841180 0.140384 O\n0.831326 0.488517 0.929138 O\n0.658225 0.169124 0.929167 O\n0.508343 0.344124 0.930623 O\n0.168674 0.657191 0.070862 O\n0.491657 0.835781 0.069377 O\n0.341775 0.510899 0.070833 O\n0.332560 0.813868 0.879836 O\n0.478416 0.666081 0.880172 O\n0.159947 0.495164 0.867885 O\n0.667440 0.481308 0.120164 O\n0.840053 0.335217 0.132115 O\n0.521584 0.187665 0.119828 O\n0.840551 0.997366 0.779485 O\n0.159615 0.159724 0.778064 O\n0.006223 0.843867 0.779169 O\n0.159449 0.156814 0.220515 O\n0.993777 0.837644 0.220831 O\n0.840385 0.000109 0.221936 O\n0.663910 0.186288 0.761337 O\n0.524200 0.337836 0.759915 O\n0.838647 0.499265 0.772047 O\n0.336090 0.522378 0.238663 O\n0.161353 0.660618 0.227953 O\n0.475800 0.813637 0.240085 O\n0.490683 0.823179 0.794275 O\n0.329292 0.505930 0.792941 O\n0.182233 0.673962 0.793364 O\n0.509317 0.332496 0.205725 O\n0.817767 0.491730 0.206636 O\n0.670708 0.176638 0.207059 O\n0.341441 0.831160 0.712117 O\n0.487276 0.656235 0.711445 O\n0.168503 0.510916 0.711770 O\n0.658559 0.489718 0.287883 O\n0.831497 0.342413 0.288230 O\n0.512724 0.168959 0.288555 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Ir",
"Pd",
"O"
],
"chemical_system": "Ba-Ir-O-Pd",
"density": 7.667056819116377,
"density_atomic": 0.06216942163941618,
"volume": 2798.803582397843,
"volume_molar": 9.686660421144868,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1197.4169926,
"energy_per_atom": -6.881706854022989,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.4039926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.3163417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.833000Z",
"spacegroup": 5
},
{
"id": "mp-1196647",
"created_at": "2022-09-04T14:39:09.244674Z",
"structure_string": "Nd26 Mg4 Si8 B16 O86\n1.0\n16.097783 0.000000 0.000000\n0.000000 9.322977 0.000000\n0.000000 3.328616 11.454477\nNd Mg Si B O\n26 4 8 16 86\ndirect\n0.627073 0.321410 0.637994 Nd\n0.127073 0.678590 0.362006 Nd\n0.372927 0.678590 0.362006 Nd\n0.872927 0.321410 0.637994 Nd\n0.369328 0.822048 0.644494 Nd\n0.869328 0.177952 0.355506 Nd\n0.630672 0.177952 0.355506 Nd\n0.130672 0.822048 0.644494 Nd\n0.250000 0.053717 0.361973 Nd\n0.750000 0.946283 0.638027 Nd\n0.250000 0.461423 0.651586 Nd\n0.750000 0.538577 0.348414 Nd\n0.421766 0.142219 0.800437 Nd\n0.921766 0.857781 0.199563 Nd\n0.578234 0.857781 0.199563 Nd\n0.078234 0.142219 0.800437 Nd\n0.413648 0.358868 0.217273 Nd\n0.913648 0.641132 0.782727 Nd\n0.586352 0.641132 0.782727 Nd\n0.086352 0.358868 0.217273 Nd\n0.393261 0.739387 0.003316 Nd\n0.893261 0.260613 0.996684 Nd\n0.606739 0.260613 0.996684 Nd\n0.106739 0.739387 0.003316 Nd\n0.250000 0.271830 0.012260 Nd\n0.750000 0.728170 0.987740 Nd\n0.417311 0.245719 0.508842 Mg\n0.917311 0.754281 0.491158 Mg\n0.582689 0.754281 0.491158 Mg\n0.082689 0.245719 0.508842 Mg\n0.404527 0.042233 0.114325 Si\n0.904527 0.957767 0.885675 Si\n0.595473 0.957767 0.885675 Si\n0.095473 0.042233 0.114325 Si\n0.410572 0.464711 0.879471 Si\n0.910572 0.535289 0.120529 Si\n0.589428 0.535289 0.120529 Si\n0.089428 0.464711 0.879471 Si\n0.532791 0.990553 0.610084 B\n0.032791 0.009447 0.389916 B\n0.467209 0.009447 0.389916 B\n0.967209 0.990553 0.610084 B\n0.467429 0.492356 0.610138 B\n0.967429 0.507644 0.389862 B\n0.532571 0.507644 0.389862 B\n0.032571 0.492356 0.610138 B\n0.250000 0.142128 0.621048 B\n0.750000 0.857872 0.378952 B\n0.250000 0.870055 0.858161 B\n0.750000 0.129945 0.141839 B\n0.250000 0.528325 0.182782 B\n0.750000 0.471675 0.817218 B\n0.250000 0.350886 0.404565 B\n0.750000 0.649114 0.595435 B\n0.416797 0.861121 0.173954 O\n0.916797 0.138879 0.826046 O\n0.583203 0.138879 0.826046 O\n0.083203 0.861121 0.173954 O\n0.472025 0.160497 0.380435 O\n0.972025 0.839503 0.619565 O\n0.527975 0.839503 0.619565 O\n0.027975 0.160497 0.380435 O\n0.396147 0.924734 0.426239 O\n0.896147 0.075266 0.573761 O\n0.603853 0.075266 0.573761 O\n0.103853 0.924734 0.426239 O\n0.427787 0.645004 0.820617 O\n0.927787 0.354996 0.179383 O\n0.572213 0.354996 0.179383 O\n0.072213 0.645004 0.820617 O\n0.327216 0.919795 0.810879 O\n0.827216 0.080205 0.189121 O\n0.672784 0.080205 0.189121 O\n0.172784 0.919795 0.810879 O\n0.471622 0.338553 0.629990 O\n0.971622 0.661447 0.370010 O\n0.528378 0.661447 0.370010 O\n0.028378 0.338553 0.629990 O\n0.604499 0.424201 0.420306 O\n0.104499 0.575799 0.579694 O\n0.395501 0.575799 0.579694 O\n0.895501 0.424201 0.420306 O\n0.455597 0.443599 0.383472 O\n0.955597 0.556401 0.616528 O\n0.544403 0.556401 0.616528 O\n0.044403 0.443599 0.383472 O\n0.250000 0.019197 0.576272 O\n0.750000 0.980803 0.423728 O\n0.458758 0.053380 0.633129 O\n0.958758 0.946620 0.366871 O\n0.541242 0.946620 0.366871 O\n0.041242 0.053380 0.633129 O\n0.347301 0.131985 0.188798 O\n0.847301 0.868015 0.811202 O\n0.652699 0.868015 0.811202 O\n0.152699 0.131985 0.188798 O\n0.322034 0.214183 0.639197 O\n0.822034 0.785817 0.360803 O\n0.677966 0.785817 0.360803 O\n0.177966 0.214183 0.639197 O\n0.673693 0.409596 0.804636 O\n0.173693 0.590404 0.195364 O\n0.326307 0.590404 0.195364 O\n0.826307 0.409596 0.804636 O\n0.339641 0.374567 0.824703 O\n0.839641 0.625433 0.175297 O\n0.660359 0.625433 0.175297 O\n0.160359 0.374567 0.824703 O\n0.250000 0.483545 0.434643 O\n0.750000 0.516455 0.565357 O\n0.322185 0.277038 0.389981 O\n0.822185 0.722962 0.610019 O\n0.677815 0.722962 0.610019 O\n0.177815 0.277038 0.389981 O\n0.377842 0.451334 0.012524 O\n0.877842 0.548666 0.987476 O\n0.622158 0.548666 0.987476 O\n0.122158 0.451334 0.012524 O\n0.499778 0.384797 0.871876 O\n0.999778 0.615203 0.128124 O\n0.500222 0.615203 0.128124 O\n0.000222 0.384797 0.871876 O\n0.500978 0.102789 0.099346 O\n0.000978 0.897211 0.900654 O\n0.499022 0.897211 0.900654 O\n0.999022 0.102789 0.099346 O\n0.250000 0.820333 0.320000 O\n0.750000 0.179667 0.680000 O\n0.250000 0.687833 0.687113 O\n0.750000 0.312167 0.312887 O\n0.250000 0.387762 0.166126 O\n0.750000 0.612238 0.833874 O\n0.355150 0.077061 0.988844 O\n0.855150 0.922939 0.011156 O\n0.644850 0.922939 0.011156 O\n0.144850 0.077061 0.988844 O\n0.250000 0.758197 0.963944 O\n0.750000 0.241803 0.036056 O\n0.750000 0.227647 0.546574 O\n0.250000 0.772353 0.453426 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Nd",
"Mg",
"Si",
"B",
"O"
],
"chemical_system": "B-Mg-Nd-O-Si",
"density": 5.429702553759078,
"density_atomic": 0.08143893574127309,
"volume": 1719.0794394068719,
"volume_molar": 7.394670258378623,
"formula_full": "Nd26 Mg4 Si8 B16 O86",
"formula_reduced": "Nd13Mg2Si4B8O43",
"formula_anonymous": "A2B4C8D13E43",
"energy": -1169.29291509,
"energy_per_atom": -8.352092250642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.30291509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8006902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.915000Z",
"spacegroup": 11
},
{
"id": "mp-1247584",
"created_at": "2022-09-04T14:43:56.878417Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O92\n1.0\n10.935836 -0.002474 -0.032183\n-0.003169 15.459026 -0.016266\n-0.031573 -0.011472 10.823855\nSr Ca Ti Mn O\n4 28 8 24 92\ndirect\n0.005639 0.120149 0.503829 Sr\n0.496530 0.381881 0.996826 Sr\n0.240598 0.386577 0.251541 Sr\n0.247158 0.118742 0.265194 Sr\n0.010510 0.116890 0.997200 Ca\n0.019706 0.625609 0.495860 Ca\n0.020743 0.625706 0.996079 Ca\n0.528560 0.131952 0.506268 Ca\n0.537730 0.121866 0.972303 Ca\n0.525985 0.624563 0.497388 Ca\n0.521609 0.624703 0.994405 Ca\n0.483018 0.385697 0.508660 Ca\n0.486731 0.866715 0.996446 Ca\n0.484736 0.863505 0.514455 Ca\n0.967624 0.388835 0.000990 Ca\n0.974583 0.384060 0.503629 Ca\n0.973203 0.867975 0.004607 Ca\n0.969448 0.867225 0.503787 Ca\n0.227865 0.386368 0.736816 Ca\n0.227640 0.868690 0.246051 Ca\n0.231160 0.863607 0.750072 Ca\n0.734844 0.387182 0.246367 Ca\n0.725549 0.380982 0.746528 Ca\n0.732867 0.864701 0.247839 Ca\n0.725989 0.870411 0.744782 Ca\n0.277833 0.117322 0.737791 Ca\n0.274308 0.626357 0.254314 Ca\n0.273723 0.625031 0.757697 Ca\n0.771851 0.117765 0.250283 Ca\n0.766385 0.125227 0.753165 Ca\n0.769652 0.624579 0.253375 Ca\n0.769953 0.625588 0.754550 Ca\n0.994289 0.991407 0.248375 Ti\n0.988452 0.995553 0.757778 Ti\n0.251013 0.994134 0.994318 Ti\n0.232889 0.989056 0.514533 Ti\n0.255722 0.244179 0.962025 Ti\n0.245788 0.255685 0.503750 Ti\n0.985534 0.252692 0.266201 Ti\n0.988535 0.253725 0.751136 Ti\n0.000561 0.503669 0.249447 Mn\n0.000260 0.502764 0.749997 Mn\n0.508791 0.984788 0.241837 Mn\n0.502707 0.998073 0.748977 Mn\n0.501507 0.506355 0.250762 Mn\n0.500241 0.503203 0.748236 Mn\n0.249532 0.504257 0.001917 Mn\n0.250920 0.506131 0.501614 Mn\n0.747962 0.996587 0.997940 Mn\n0.742675 0.999063 0.499620 Mn\n0.749859 0.504246 0.000274 Mn\n0.750866 0.501871 0.500792 Mn\n0.249922 0.747914 0.003384 Mn\n0.251768 0.747702 0.499589 Mn\n0.750741 0.249790 0.001164 Mn\n0.746564 0.251890 0.502757 Mn\n0.749652 0.749094 0.000300 Mn\n0.750033 0.748053 0.500176 Mn\n0.000339 0.746815 0.250305 Mn\n0.000612 0.748294 0.750994 Mn\n0.519464 0.257876 0.264278 Mn\n0.504449 0.250949 0.744590 Mn\n0.499704 0.748123 0.251621 Mn\n0.500884 0.747587 0.751559 Mn\n0.103480 0.265245 0.596331 O\n0.106235 0.771975 0.105317 O\n0.107633 0.772800 0.604039 O\n0.594708 0.252195 0.105907 O\n0.599732 0.269018 0.595401 O\n0.607300 0.772889 0.109112 O\n0.608900 0.766143 0.608064 O\n0.397516 0.221444 0.373054 O\n0.405929 0.229548 0.896432 O\n0.396003 0.725375 0.397240 O\n0.396234 0.731049 0.897367 O\n0.892387 0.235943 0.398879 O\n0.900608 0.234331 0.900397 O\n0.897417 0.730810 0.396058 O\n0.897602 0.730285 0.896167 O\n0.144792 0.244251 0.344807 O\n0.150798 0.230614 0.836290 O\n0.147751 0.730552 0.351858 O\n0.148046 0.731235 0.852477 O\n0.655305 0.221038 0.355851 O\n0.649511 0.231310 0.851519 O\n0.646385 0.728405 0.354341 O\n0.645011 0.729467 0.855831 O\n0.353622 0.261846 0.643433 O\n0.357500 0.773419 0.145476 O\n0.356647 0.768978 0.644166 O\n0.863707 0.271990 0.140263 O\n0.852809 0.271102 0.648001 O\n0.857600 0.769830 0.144456 O\n0.857757 0.771726 0.645417 O\n0.361979 0.491073 0.140878 O\n0.355867 0.484055 0.642640 O\n0.356739 0.993264 0.157615 O\n0.357129 0.981338 0.642102 O\n0.858246 0.482725 0.144542 O\n0.857045 0.478148 0.645473 O\n0.853197 0.979230 0.142618 O\n0.855387 0.979823 0.643814 O\n0.138444 0.004957 0.362866 O\n0.146147 0.022856 0.860783 O\n0.146463 0.522086 0.353977 O\n0.147558 0.516417 0.851650 O\n0.623520 0.029863 0.356601 O\n0.648986 0.019289 0.848739 O\n0.646410 0.520510 0.355863 O\n0.643765 0.519479 0.855643 O\n0.394183 0.022131 0.895274 O\n0.393977 0.521945 0.395821 O\n0.392805 0.516950 0.892122 O\n0.881543 0.014833 0.386465 O\n0.894498 0.013385 0.898131 O\n0.898045 0.518578 0.396269 O\n0.897297 0.518915 0.895735 O\n0.102175 0.485410 0.103928 O\n0.105599 0.479988 0.605695 O\n0.107175 0.984463 0.107712 O\n0.103097 0.975420 0.611381 O\n0.614367 0.486530 0.112326 O\n0.608117 0.483533 0.604853 O\n0.603631 0.985173 0.093736 O\n0.598930 0.980119 0.599287 O\n0.007964 0.377652 0.277292 O\n0.012079 0.375911 0.786200 O\n0.005272 0.871532 0.283630 O\n0.010964 0.873345 0.789762 O\n0.498574 0.379191 0.280201 O\n0.506018 0.375957 0.771338 O\n0.507593 0.871744 0.300463 O\n0.507928 0.873760 0.784088 O\n0.495530 0.124526 0.716622 O\n0.492342 0.628797 0.209854 O\n0.490766 0.625368 0.713089 O\n0.997733 0.129187 0.218603 O\n0.987535 0.123742 0.725823 O\n0.987061 0.626108 0.210185 O\n0.987764 0.625270 0.709754 O\n0.224827 0.148357 0.053775 O\n0.252450 0.116897 0.515962 O\n0.238424 0.630504 0.038175 O\n0.235006 0.626593 0.542874 O\n0.748782 0.122494 0.034651 O\n0.746254 0.126088 0.539960 O\n0.741466 0.627247 0.036967 O\n0.744804 0.624486 0.538433 O\n0.263951 0.375333 0.475753 O\n0.248311 0.356439 0.012062 O\n0.270471 0.875362 0.458902 O\n0.262449 0.878432 0.967170 O\n0.756702 0.375971 0.460755 O\n0.749537 0.376344 0.967980 O\n0.753272 0.873382 0.462628 O\n0.756179 0.873538 0.961097 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.216206413981069,
"density_atomic": 0.0852536044404464,
"volume": 1829.834656539047,
"volume_molar": 7.063796070002818,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O92",
"formula_reduced": "SrCa7Ti2Mn6O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1232.43522155,
"energy_per_atom": -7.900225779166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.19922155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0002145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.845000Z",
"spacegroup": 1
},
{
"id": "mp-581644",
"created_at": "2022-09-04T14:40:29.355533Z",
"structure_string": "Y24 Si24 O84\n1.0\n6.657631 0.000000 0.000000\n-0.206753 6.703774 0.000000\n-0.828885 -2.863141 36.242493\nY Si O\n24 24 84\ndirect\n0.622164 0.299891 0.955163 Y\n0.907015 0.178868 0.792552 Y\n0.349540 0.329501 0.201296 Y\n0.314359 0.842364 0.369556 Y\n0.882487 0.397895 0.048594 Y\n0.685641 0.157636 0.630444 Y\n0.953326 0.156226 0.128671 Y\n0.381585 0.790577 0.696510 Y\n0.117513 0.602105 0.951406 Y\n0.623626 0.809253 0.454297 Y\n0.117253 0.109697 0.451995 Y\n0.092985 0.821132 0.207448 Y\n0.650460 0.670499 0.798704 Y\n0.882747 0.890303 0.548005 Y\n0.048859 0.331478 0.706305 Y\n0.046674 0.843774 0.871329 Y\n0.950148 0.664338 0.630583 Y\n0.377836 0.700109 0.044837 Y\n0.680028 0.665143 0.133011 Y\n0.319972 0.334857 0.866989 Y\n0.618415 0.209423 0.303490 Y\n0.049852 0.335662 0.369417 Y\n0.951141 0.668522 0.293695 Y\n0.376374 0.190747 0.545703 Y\n0.157481 0.655988 0.790793 Si\n0.457873 0.676394 0.276640 Si\n0.151785 0.153493 0.290071 Si\n0.133925 0.638119 0.459424 Si\n0.848215 0.846507 0.709929 Si\n0.491387 0.152911 0.107522 Si\n0.401045 0.042935 0.778226 Si\n0.375926 0.216702 0.031449 Si\n0.625619 0.289512 0.469286 Si\n0.160802 0.136915 0.630549 Si\n0.137212 0.135863 0.959740 Si\n0.624074 0.783298 0.968551 Si\n0.495932 0.646546 0.606077 Si\n0.504068 0.353454 0.393923 Si\n0.862788 0.864137 0.040260 Si\n0.841951 0.360691 0.871413 Si\n0.374381 0.710488 0.530714 Si\n0.542127 0.323606 0.723360 Si\n0.839198 0.863085 0.369451 Si\n0.598955 0.957065 0.221774 Si\n0.842519 0.344012 0.209207 Si\n0.866075 0.361881 0.540576 Si\n0.158049 0.639309 0.128587 Si\n0.508613 0.847089 0.892478 Si\n0.324999 0.254002 0.266122 O\n0.418581 0.671563 0.981854 O\n0.296319 0.712520 0.309156 O\n0.222775 0.065575 0.670774 O\n0.409172 0.548733 0.562861 O\n0.581419 0.328437 0.018146 O\n0.046605 0.216371 0.525346 O\n0.384922 0.992277 0.201770 O\n0.615078 0.007723 0.798230 O\n0.935601 0.568663 0.564287 O\n0.774327 0.607130 0.956494 O\n0.014571 0.330656 0.640410 O\n0.020470 0.198697 0.192214 O\n0.305840 0.598295 0.824931 O\n0.941755 0.534756 0.233900 O\n0.726564 0.426777 0.504851 O\n0.306429 0.803941 0.766578 O\n0.364727 0.463333 0.708847 O\n0.280931 0.077053 0.995454 O\n0.991451 0.478296 0.108153 O\n0.703113 0.802507 0.867914 O\n0.589268 0.944564 0.936512 O\n0.355116 0.003762 0.875634 O\n0.271817 0.115406 0.329848 O\n0.985429 0.669344 0.359590 O\n0.578632 0.823177 0.517104 O\n0.629069 0.843553 0.595448 O\n0.253241 0.170737 0.804379 O\n0.979530 0.801303 0.807786 O\n0.774387 0.113774 0.456193 O\n0.296887 0.197493 0.132086 O\n0.954976 0.279340 0.974659 O\n0.728183 0.884594 0.670152 O\n0.370931 0.156447 0.404552 O\n0.746759 0.829263 0.195621 O\n0.719451 0.707234 0.062323 O\n0.644884 0.996238 0.124366 O\n0.353167 0.619072 0.236455 O\n0.675001 0.745998 0.733878 O\n0.025985 0.688903 0.694948 O\n0.645446 0.310370 0.894865 O\n0.012393 0.830290 0.139045 O\n0.703681 0.287480 0.690844 O\n0.643842 0.812828 0.393462 O\n0.630242 0.348156 0.097741 O\n0.064399 0.431337 0.435713 O\n0.421368 0.176823 0.482896 O\n0.280549 0.292766 0.937677 O\n0.369758 0.651844 0.902259 O\n0.354554 0.689630 0.105135 O\n0.225673 0.392870 0.043506 O\n0.693571 0.196059 0.233422 O\n0.225613 0.886226 0.543807 O\n0.974015 0.311097 0.305052 O\n0.273436 0.573223 0.495149 O\n0.772090 0.425877 0.831220 O\n0.953395 0.783629 0.474654 O\n0.694160 0.401705 0.175069 O\n0.068395 0.927371 0.936527 O\n0.646833 0.380928 0.763545 O\n0.227910 0.574123 0.168780 O\n0.691353 0.309641 0.366872 O\n0.651782 0.493443 0.622886 O\n0.581571 0.893964 0.265590 O\n0.418429 0.106036 0.734410 O\n0.048464 0.953674 0.266734 O\n0.996130 0.979678 0.607769 O\n0.635273 0.536667 0.291153 O\n0.951536 0.046326 0.733266 O\n0.931605 0.072629 0.063473 O\n0.987607 0.169710 0.860955 O\n0.045024 0.720660 0.025341 O\n0.008549 0.521704 0.891847 O\n0.348218 0.506557 0.377114 O\n0.719807 0.202639 0.561648 O\n0.410732 0.055436 0.063488 O\n0.308647 0.690359 0.633128 O\n0.590828 0.451267 0.437139 O\n0.356158 0.187172 0.606538 O\n0.003870 0.020322 0.392231 O\n0.719069 0.922947 0.004546 O\n0.058245 0.465244 0.766100 O\n0.280193 0.797361 0.438352 O\n0.777225 0.934425 0.329226 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Y",
"Si",
"O"
],
"chemical_system": "O-Si-Y",
"density": 4.262086953852866,
"density_atomic": 0.08160500243212992,
"volume": 1617.547896157262,
"volume_molar": 7.379622058106738,
"formula_full": "Y24 Si24 O84",
"formula_reduced": "Y2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -1186.6295929300002,
"energy_per_atom": -8.989618128257577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.92159293,
"band_gap": 4.566000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.044394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.145000Z",
"spacegroup": 2
},
{
"id": "mp-1099978",
"created_at": "2022-09-04T14:39:11.873871Z",
"structure_string": "La24 Sm8 Cr20 Fe12 O80\n1.0\n0.001962 -0.016969 11.119272\n11.544820 -0.012374 0.001880\n-5.791107 16.111096 -5.584821\nLa Sm Cr Fe O\n24 8 20 12 80\ndirect\n0.300390 0.062357 0.610753 La\n0.303063 0.566667 0.613512 La\n0.810279 0.062096 0.614491 La\n0.806095 0.567052 0.619310 La\n0.187132 0.436542 0.382974 La\n0.192621 0.438598 0.887519 La\n0.186909 0.932533 0.378443 La\n0.689841 0.436764 0.387485 La\n0.691710 0.935020 0.386317 La\n0.690922 0.934767 0.884587 La\n0.053271 0.304565 0.117906 La\n0.052531 0.299017 0.613124 La\n0.052484 0.801465 0.616520 La\n0.552177 0.298703 0.114009 La\n0.557738 0.302293 0.611606 La\n0.547728 0.802690 0.117149 La\n0.560233 0.799078 0.614789 La\n0.435858 0.190784 0.378546 La\n0.441085 0.201902 0.886829 La\n0.430991 0.696000 0.380512 La\n0.438899 0.698132 0.886031 La\n0.940297 0.198455 0.382570 La\n0.936339 0.194176 0.884805 La\n0.945366 0.696697 0.382740 La\n0.299556 0.059520 0.115353 Sm\n0.297620 0.563913 0.115330 Sm\n0.801004 0.064884 0.110079 Sm\n0.803521 0.567929 0.113537 Sm\n0.191513 0.938105 0.889418 Sm\n0.690084 0.433866 0.890397 Sm\n0.054561 0.803648 0.116441 Sm\n0.937691 0.701942 0.888240 Sm\n0.005079 -0.000139 0.002224 Cr\n0.002261 0.998521 0.498460 Cr\n0.000544 0.500688 0.996637 Cr\n0.001363 0.499210 0.499792 Cr\n0.500134 0.000438 0.000663 Cr\n0.503795 0.001952 0.502875 Cr\n0.501239 0.502305 0.002205 Cr\n0.500170 0.498821 0.498986 Cr\n0.249394 0.249941 0.000718 Cr\n0.254182 0.251314 0.501355 Cr\n0.247434 0.749964 0.999632 Cr\n0.253577 0.751856 0.501725 Cr\n0.753361 0.252049 0.001409 Cr\n0.750821 0.250432 0.499838 Cr\n0.753250 0.749762 0.001571 Cr\n0.750066 0.748730 0.497377 Cr\n0.119564 0.121240 0.248788 Cr\n0.116007 0.620092 0.240604 Cr\n0.372250 0.877215 0.253854 Cr\n0.878697 0.878192 0.756106 Cr\n0.115550 0.104165 0.752372 Fe\n0.111911 0.606465 0.753081 Fe\n0.617627 0.103108 0.247304 Fe\n0.607463 0.105732 0.746719 Fe\n0.615551 0.604364 0.247916 Fe\n0.615452 0.601479 0.753411 Fe\n0.363529 0.389861 0.246931 Fe\n0.362972 0.393708 0.746443 Fe\n0.365783 0.898657 0.752098 Fe\n0.857453 0.393820 0.247134 Fe\n0.860779 0.397475 0.757608 Fe\n0.862554 0.900374 0.245278 Fe\n0.118057 0.121225 0.481349 O\n0.113044 0.109880 0.974187 O\n0.116132 0.615664 0.479359 O\n0.105711 0.612988 0.968793 O\n0.611364 0.117773 0.479465 O\n0.615157 0.118100 0.978861 O\n0.610081 0.616491 0.475129 O\n0.615252 0.611979 0.974268 O\n0.133310 0.386095 0.021684 O\n0.137806 0.380549 0.521710 O\n0.134145 0.884445 0.026767 O\n0.137982 0.884890 0.527043 O\n0.635599 0.383958 0.020788 O\n0.638019 0.385763 0.524761 O\n0.637108 0.883133 0.026321 O\n0.637653 0.889761 0.522544 O\n0.368319 0.116137 0.484521 O\n0.359063 0.107163 0.972484 O\n0.363091 0.610046 0.476662 O\n0.361723 0.610547 0.975280 O\n0.864547 0.111584 0.479493 O\n0.867219 0.109657 0.980586 O\n0.863367 0.608488 0.473294 O\n0.861950 0.606011 0.970410 O\n0.383463 0.396712 0.027753 O\n0.387388 0.387143 0.524349 O\n0.379533 0.896871 0.025118 O\n0.391881 0.893105 0.526257 O\n0.882949 0.397943 0.021671 O\n0.886424 0.390346 0.524039 O\n0.891078 0.894030 0.028091 O\n0.886168 0.888296 0.520954 O\n0.090049 0.106014 0.125712 O\n0.095611 0.117984 0.643892 O\n0.084231 0.605052 0.117984 O\n0.100183 0.618325 0.644641 O\n0.612690 0.118995 0.142004 O\n0.581774 0.106291 0.631172 O\n0.613827 0.622198 0.143040 O\n0.601598 0.615103 0.645226 O\n0.452737 0.375949 0.356205 O\n0.463166 0.381246 0.853159 O\n0.446434 0.901141 0.379450 O\n0.462297 0.879378 0.857848 O\n0.956687 0.381293 0.354839 O\n0.950648 0.392286 0.871299 O\n0.955813 0.879661 0.355323 O\n0.960189 0.896078 0.879553 O\n0.352880 0.263795 0.140387 O\n0.328784 0.279857 0.629491 O\n0.342706 0.764513 0.135212 O\n0.350034 0.776941 0.643750 O\n0.855084 0.272905 0.141510 O\n0.844409 0.279049 0.647975 O\n0.866829 0.768533 0.142319 O\n0.838450 0.773792 0.634839 O\n0.203027 0.224408 0.376013 O\n0.212364 0.229901 0.858684 O\n0.202088 0.725095 0.362578 O\n0.208036 0.731642 0.858816 O\n0.706099 0.222975 0.358079 O\n0.708583 0.223193 0.854818 O\n0.696898 0.726082 0.357901 O\n0.719630 0.725287 0.857694 O\n0.425884 0.067160 0.243978 O\n0.417614 0.074863 0.748937 O\n0.422682 0.559909 0.242422 O\n0.423868 0.567830 0.749010 O\n0.901228 0.071751 0.243201 O\n0.924278 0.075215 0.750259 O\n0.901857 0.568660 0.244119 O\n0.925869 0.568630 0.758576 O\n0.178463 0.431065 0.250321 O\n0.173181 0.431154 0.749889 O\n0.159568 0.928970 0.245891 O\n0.177385 0.934403 0.757894 O\n0.669234 0.428844 0.250480 O\n0.667967 0.425227 0.755622 O\n0.677975 0.930235 0.251655 O\n0.657211 0.932399 0.749911 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.048643356237216,
"density_atomic": 0.06969009843370032,
"volume": 2066.2906673463003,
"volume_molar": 8.641314756828997,
"formula_full": "La24 Sm8 Cr20 Fe12 O80",
"formula_reduced": "La6Sm2Cr5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1250.80246536,
"energy_per_atom": -8.686128231666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.79046536,
"band_gap": 0.4553999999999991,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.9999981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.475000Z",
"spacegroup": 1
},
{
"id": "mp-1212145",
"created_at": "2022-09-04T14:43:21.263901Z",
"structure_string": "K12 Be12 B12 P24 O100\n1.0\n12.718510 0.000000 -0.000000\n-0.000000 12.718510 -0.000000\n-0.000000 -0.000000 12.718510\nK Be B P O\n12 12 12 24 100\ndirect\n0.375012 0.375012 0.375012 K\n0.124988 0.624988 0.875012 K\n0.624988 0.875012 0.124988 K\n0.875012 0.124988 0.624988 K\n0.650214 0.650214 0.650214 K\n0.849786 0.349786 0.150214 K\n0.349786 0.150214 0.849786 K\n0.150214 0.849786 0.349786 K\n0.099507 0.099507 0.099507 K\n0.400493 0.900493 0.599507 K\n0.900493 0.599507 0.400493 K\n0.599507 0.400493 0.900493 K\n0.183591 0.566772 0.374838 Be\n0.316409 0.433228 0.874838 Be\n0.816409 0.066772 0.125162 Be\n0.374838 0.183591 0.566772 Be\n0.683591 0.933228 0.625162 Be\n0.874838 0.316409 0.433228 Be\n0.125162 0.816409 0.066772 Be\n0.625162 0.683591 0.933228 Be\n0.566772 0.374838 0.183591 Be\n0.066772 0.125162 0.816409 Be\n0.933228 0.625162 0.683591 Be\n0.433228 0.874838 0.316409 Be\n0.124903 0.141026 0.390562 B\n0.375097 0.858974 0.890562 B\n0.875097 0.641026 0.109438 B\n0.390562 0.124903 0.141026 B\n0.624903 0.358974 0.609438 B\n0.890562 0.375097 0.858974 B\n0.109438 0.875097 0.641026 B\n0.609438 0.624903 0.358974 B\n0.141026 0.390562 0.124903 B\n0.641026 0.109438 0.875097 B\n0.358974 0.609438 0.624903 B\n0.858974 0.890562 0.375097 B\n0.089530 0.356587 0.337998 P\n0.410470 0.643413 0.837998 P\n0.910470 0.856587 0.162002 P\n0.337998 0.089530 0.356587 P\n0.589530 0.143413 0.662002 P\n0.837998 0.410470 0.643413 P\n0.162002 0.910470 0.856587 P\n0.662002 0.589530 0.143413 P\n0.356587 0.337998 0.089530 P\n0.856587 0.162002 0.910470 P\n0.143413 0.662002 0.589530 P\n0.643413 0.837998 0.410470 P\n0.088280 0.606568 0.160387 P\n0.411720 0.393432 0.660387 P\n0.911720 0.106568 0.339613 P\n0.160387 0.088280 0.606568 P\n0.588280 0.893432 0.839613 P\n0.660387 0.411720 0.393432 P\n0.339613 0.911720 0.106568 P\n0.839613 0.588280 0.893432 P\n0.606568 0.160387 0.088280 P\n0.106568 0.339613 0.911720 P\n0.893432 0.839613 0.588280 P\n0.393432 0.660387 0.411720 P\n0.084040 0.121531 0.691680 O\n0.415960 0.878469 0.191680 O\n0.915960 0.621531 0.808320 O\n0.691680 0.084040 0.121531 O\n0.584040 0.378469 0.308320 O\n0.191680 0.415960 0.878469 O\n0.808320 0.915960 0.621531 O\n0.308320 0.584040 0.378469 O\n0.121531 0.691680 0.084040 O\n0.621531 0.808320 0.915960 O\n0.378469 0.308320 0.584040 O\n0.878469 0.191680 0.415960 O\n0.129836 0.622252 0.271657 O\n0.370164 0.377748 0.771657 O\n0.870164 0.122252 0.228343 O\n0.271657 0.129836 0.622252 O\n0.629836 0.877748 0.728343 O\n0.771657 0.370164 0.377748 O\n0.228343 0.870164 0.122252 O\n0.728343 0.629836 0.877748 O\n0.622252 0.271657 0.129836 O\n0.122252 0.228343 0.870164 O\n0.877748 0.728343 0.629836 O\n0.377748 0.771657 0.370164 O\n0.164717 0.442331 0.371456 O\n0.335283 0.557669 0.871456 O\n0.835283 0.942331 0.128544 O\n0.371456 0.164717 0.442331 O\n0.664717 0.057669 0.628544 O\n0.871456 0.335283 0.557669 O\n0.128544 0.835283 0.942331 O\n0.628544 0.664717 0.057669 O\n0.442331 0.371456 0.164717 O\n0.942331 0.128544 0.835283 O\n0.057669 0.628544 0.664717 O\n0.557669 0.871456 0.335283 O\n0.035459 0.102207 0.326652 O\n0.464541 0.897793 0.826652 O\n0.964541 0.602207 0.173348 O\n0.326652 0.035459 0.102207 O\n0.535459 0.397793 0.673348 O\n0.826652 0.464541 0.897793 O\n0.173348 0.964541 0.602207 O\n0.673348 0.535459 0.397793 O\n0.102207 0.326652 0.035459 O\n0.602207 0.173348 0.964541 O\n0.397793 0.673348 0.535459 O\n0.897793 0.826652 0.464541 O\n0.144908 0.253136 0.373397 O\n0.355092 0.746864 0.873397 O\n0.855092 0.753136 0.126603 O\n0.373397 0.144908 0.253136 O\n0.644908 0.246864 0.626603 O\n0.873397 0.355092 0.746864 O\n0.126603 0.855092 0.753136 O\n0.626603 0.644908 0.246864 O\n0.253136 0.373397 0.144908 O\n0.753136 0.126603 0.855092 O\n0.246864 0.626603 0.644908 O\n0.746864 0.873397 0.355092 O\n0.873697 0.873697 0.873697 O\n0.626303 0.126303 0.373697 O\n0.126303 0.373697 0.626303 O\n0.373697 0.626303 0.126303 O\n0.128339 0.621698 0.477504 O\n0.371661 0.378302 0.977504 O\n0.871661 0.121698 0.022496 O\n0.477504 0.128339 0.621698 O\n0.628339 0.878302 0.522496 O\n0.977504 0.371661 0.378302 O\n0.022496 0.871661 0.121698 O\n0.522496 0.628339 0.878302 O\n0.621698 0.477504 0.128339 O\n0.121698 0.022496 0.871661 O\n0.878302 0.522496 0.628339 O\n0.378302 0.977504 0.371661 O\n0.077380 0.350913 0.214277 O\n0.422620 0.649087 0.714277 O\n0.922620 0.850913 0.285723 O\n0.214277 0.077380 0.350913 O\n0.577380 0.149087 0.785723 O\n0.714277 0.422620 0.649087 O\n0.285723 0.922620 0.850913 O\n0.785723 0.577380 0.149087 O\n0.350913 0.214277 0.077380 O\n0.850913 0.285723 0.922620 O\n0.149087 0.785723 0.577380 O\n0.649087 0.714277 0.422620 O\n0.105298 0.122576 0.502620 O\n0.394702 0.877424 0.002620 O\n0.894702 0.622576 0.997380 O\n0.502620 0.105298 0.122576 O\n0.605298 0.377424 0.497380 O\n0.002620 0.394702 0.877424 O\n0.997380 0.894702 0.622576 O\n0.497380 0.605298 0.377424 O\n0.122576 0.502620 0.105298 O\n0.622576 0.997380 0.894702 O\n0.377424 0.497380 0.605298 O\n0.877424 0.002620 0.394702 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-K-O-P",
"density": 2.4620260097203484,
"density_atomic": 0.07776985250554168,
"volume": 2057.3524938677083,
"volume_molar": 7.743541444380234,
"formula_full": "K12 Be12 B12 P24 O100",
"formula_reduced": "K3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1197.39268356,
"energy_per_atom": -7.48370427225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.69268356,
"band_gap": 0.002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.167000Z",
"spacegroup": 213
},
{
"id": "mp-732003",
"created_at": "2022-09-04T14:48:27.659569Z",
"structure_string": "K12 Be12 B12 P24 O100\n1.0\n12.718496 0.000000 0.000000\n0.000000 12.718496 0.000000\n0.000000 0.000000 12.718496\nK Be B P O\n12 12 12 24 100\ndirect\n0.900401 0.900401 0.900401 K\n0.099599 0.400401 0.599599 K\n0.400401 0.599599 0.099599 K\n0.599599 0.099599 0.400401 K\n0.650401 0.849599 0.150401 K\n0.849599 0.150401 0.650401 K\n0.349599 0.349599 0.349599 K\n0.150401 0.650401 0.849599 K\n0.875000 0.375000 0.125000 K\n0.375000 0.125000 0.875000 K\n0.125000 0.875000 0.375000 K\n0.625000 0.625000 0.625000 K\n0.933688 0.875000 0.183688 Be\n0.816312 0.433688 0.625000 Be\n0.375000 0.316312 0.066312 Be\n0.433688 0.625000 0.816312 Be\n0.316312 0.066312 0.375000 Be\n0.875000 0.183688 0.933688 Be\n0.066312 0.375000 0.316312 Be\n0.183688 0.933688 0.875000 Be\n0.625000 0.816312 0.433688 Be\n0.566312 0.125000 0.683688 Be\n0.683688 0.566312 0.125000 Be\n0.125000 0.683688 0.566312 Be\n0.109206 0.625000 0.140794 B\n0.859206 0.609206 0.875000 B\n0.125000 0.359206 0.890794 B\n0.609206 0.875000 0.859206 B\n0.359206 0.890794 0.125000 B\n0.625000 0.140794 0.109206 B\n0.890794 0.125000 0.359206 B\n0.140794 0.109206 0.625000 B\n0.875000 0.859206 0.609206 B\n0.390794 0.375000 0.640794 B\n0.640794 0.390794 0.375000 B\n0.375000 0.640794 0.390794 B\n0.838559 0.089614 0.143709 P\n0.856291 0.338559 0.410386 P\n0.589614 0.356291 0.161441 P\n0.338559 0.410386 0.856291 P\n0.356291 0.161441 0.589614 P\n0.089614 0.143709 0.838559 P\n0.161441 0.589614 0.356291 P\n0.143709 0.838559 0.089614 P\n0.410386 0.856291 0.338559 P\n0.661441 0.910386 0.643709 P\n0.643709 0.661441 0.910386 P\n0.910386 0.643709 0.661441 P\n0.893709 0.660386 0.088559 P\n0.911441 0.393709 0.839614 P\n0.160386 0.411441 0.106291 P\n0.393709 0.839614 0.911441 P\n0.411441 0.106291 0.160386 P\n0.660386 0.088559 0.893709 P\n0.106291 0.160386 0.411441 P\n0.088559 0.893709 0.660386 P\n0.839614 0.911441 0.393709 P\n0.606291 0.339614 0.588559 P\n0.588559 0.606291 0.339614 P\n0.339614 0.588559 0.606291 P\n0.878617 0.772496 0.128580 O\n0.871420 0.378617 0.727504 O\n0.272496 0.371420 0.121383 O\n0.378617 0.727504 0.871420 O\n0.371420 0.121383 0.272496 O\n0.772496 0.128580 0.878617 O\n0.121383 0.272496 0.371420 O\n0.128580 0.878617 0.772496 O\n0.727504 0.871420 0.378617 O\n0.621383 0.227504 0.628580 O\n0.628580 0.621383 0.227504 O\n0.227504 0.628580 0.621383 O\n0.878580 0.977504 0.128617 O\n0.871383 0.378580 0.522496 O\n0.477504 0.371383 0.121420 O\n0.378580 0.522496 0.871383 O\n0.371383 0.121420 0.477504 O\n0.977504 0.128617 0.878580 O\n0.121420 0.477504 0.371383 O\n0.128617 0.878580 0.977504 O\n0.522496 0.871383 0.378580 O\n0.621420 0.022496 0.628617 O\n0.628617 0.621420 0.022496 O\n0.022496 0.628617 0.621420 O\n0.807949 0.585281 0.121734 O\n0.878266 0.307949 0.914719 O\n0.085281 0.378266 0.192051 O\n0.307949 0.914719 0.878266 O\n0.378266 0.192051 0.085281 O\n0.585281 0.121734 0.807949 O\n0.192051 0.085281 0.378266 O\n0.121734 0.807949 0.585281 O\n0.914719 0.878266 0.307949 O\n0.692051 0.414719 0.621734 O\n0.621734 0.692051 0.414719 O\n0.414719 0.621734 0.692051 O\n0.871734 0.164719 0.057949 O\n0.942051 0.371734 0.335281 O\n0.664719 0.442051 0.128266 O\n0.371734 0.335281 0.942051 O\n0.442051 0.128266 0.664719 O\n0.164719 0.057949 0.871734 O\n0.128266 0.664719 0.442051 O\n0.057949 0.871734 0.164719 O\n0.335281 0.942051 0.371734 O\n0.628266 0.835281 0.557949 O\n0.557949 0.628266 0.835281 O\n0.835281 0.557949 0.628266 O\n0.899365 0.672621 0.964554 O\n0.035446 0.399364 0.827379 O\n0.172621 0.535446 0.100635 O\n0.399364 0.827379 0.035446 O\n0.535446 0.100635 0.172621 O\n0.672621 0.964554 0.899365 O\n0.100635 0.172621 0.535446 O\n0.964554 0.899365 0.672621 O\n0.827379 0.035446 0.399364 O\n0.600635 0.327379 0.464554 O\n0.464554 0.600635 0.327379 O\n0.327379 0.464554 0.600635 O\n0.714554 0.077379 0.149364 O\n0.850635 0.214554 0.422621 O\n0.577379 0.350635 0.285446 O\n0.214554 0.422621 0.850635 O\n0.350635 0.285446 0.577379 O\n0.077379 0.149364 0.714554 O\n0.285446 0.577379 0.350635 O\n0.149364 0.714554 0.077379 O\n0.422621 0.850635 0.214554 O\n0.785446 0.922621 0.649364 O\n0.649364 0.785446 0.922621 O\n0.922621 0.649364 0.785446 O\n0.872854 0.144701 0.247659 O\n0.752341 0.372854 0.355299 O\n0.644701 0.252341 0.127146 O\n0.372854 0.355299 0.752341 O\n0.252341 0.127146 0.644701 O\n0.144701 0.247659 0.872854 O\n0.127146 0.644701 0.252341 O\n0.247659 0.872854 0.144701 O\n0.355299 0.752341 0.372854 O\n0.627146 0.855299 0.747659 O\n0.747659 0.627146 0.855299 O\n0.855299 0.747659 0.627146 O\n0.997659 0.605299 0.122854 O\n0.877146 0.497659 0.894701 O\n0.105299 0.377146 0.002341 O\n0.497659 0.894701 0.877146 O\n0.377146 0.002341 0.105299 O\n0.605299 0.122854 0.997659 O\n0.002341 0.105299 0.377146 O\n0.122854 0.997659 0.605299 O\n0.894701 0.877146 0.497659 O\n0.502341 0.394701 0.622854 O\n0.622854 0.502341 0.394701 O\n0.394701 0.622854 0.502341 O\n0.625000 0.375000 0.875000 O\n0.125000 0.125000 0.125000 O\n0.875000 0.625000 0.375000 O\n0.375000 0.875000 0.625000 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-K-O-P",
"density": 2.4620341400217796,
"density_atomic": 0.07777010932343906,
"volume": 2057.345699934329,
"volume_molar": 7.743515873115782,
"formula_full": "K12 Be12 B12 P24 O100",
"formula_reduced": "K3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1197.29715673,
"energy_per_atom": -7.483107229562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.59715673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7144246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.395000Z",
"spacegroup": 212
},
{
"id": "mp-1247663",
"created_at": "2022-09-04T14:46:00.157885Z",
"structure_string": "Ca32 Ti12 Mn20 O88\n1.0\n10.932562 -0.037064 -0.135601\n-0.051009 15.602211 0.035711\n-0.131854 0.025351 10.946598\nCa Ti Mn O\n32 12 20 88\ndirect\n0.979835 0.116206 0.519399 Ca\n0.982014 0.117494 0.019139 Ca\n0.012143 0.625496 0.506493 Ca\n0.004633 0.624592 0.991445 Ca\n0.542191 0.119567 0.487079 Ca\n0.541702 0.122669 0.986474 Ca\n0.524706 0.623847 0.504152 Ca\n0.528242 0.623713 0.001525 Ca\n0.498496 0.390287 0.001200 Ca\n0.496058 0.391966 0.504568 Ca\n0.504948 0.855779 0.992747 Ca\n0.500175 0.854806 0.494714 Ca\n0.966178 0.389621 0.997869 Ca\n0.963141 0.388241 0.507625 Ca\n0.967336 0.866119 0.007435 Ca\n0.968206 0.866759 0.507968 Ca\n0.239023 0.398433 0.260562 Ca\n0.235264 0.399014 0.756113 Ca\n0.233725 0.858725 0.261147 Ca\n0.230883 0.859222 0.758592 Ca\n0.726357 0.388427 0.254831 Ca\n0.729049 0.389127 0.755951 Ca\n0.725159 0.863090 0.243767 Ca\n0.727313 0.861599 0.745210 Ca\n0.223358 0.118483 0.219734 Ca\n0.225851 0.117894 0.721357 Ca\n0.275609 0.627687 0.270950 Ca\n0.267391 0.627278 0.754156 Ca\n0.773694 0.120328 0.253994 Ca\n0.772952 0.122848 0.754082 Ca\n0.757019 0.624293 0.254965 Ca\n0.767993 0.623322 0.756268 Ca\n0.991060 0.989995 0.260191 Ti\n0.989868 0.992485 0.759874 Ti\n0.998492 0.502195 0.254894 Ti\n0.237306 0.989339 0.006075 Ti\n0.236104 0.991981 0.505194 Ti\n0.249541 0.509506 0.010647 Ti\n0.264775 0.240025 0.930373 Ti\n0.262728 0.235257 0.432811 Ti\n0.251759 0.744374 0.009425 Ti\n0.985045 0.256744 0.272977 Ti\n0.989381 0.256899 0.770755 Ti\n0.000107 0.743504 0.251836 Ti\n0.001395 0.502284 0.749742 Mn\n0.502324 0.993098 0.228324 Mn\n0.503326 0.992396 0.728430 Mn\n0.497716 0.502644 0.256399 Mn\n0.496413 0.504009 0.754675 Mn\n0.250879 0.506899 0.506597 Mn\n0.744112 0.996405 0.991995 Mn\n0.744779 0.994920 0.492257 Mn\n0.748012 0.501610 0.004367 Mn\n0.747188 0.502749 0.506441 Mn\n0.250629 0.748896 0.508401 Mn\n0.746332 0.251851 0.008237 Mn\n0.744661 0.251182 0.506203 Mn\n0.751494 0.746426 0.999770 Mn\n0.750737 0.746470 0.501224 Mn\n0.001081 0.748484 0.751402 Mn\n0.510342 0.253103 0.255660 Mn\n0.514184 0.254310 0.754157 Mn\n0.498443 0.745685 0.254455 Mn\n0.498181 0.745244 0.752318 Mn\n0.109567 0.777370 0.109819 O\n0.109563 0.777022 0.606652 O\n0.560001 0.253707 0.088308 O\n0.580362 0.253740 0.586869 O\n0.608032 0.761935 0.113720 O\n0.612155 0.761414 0.610473 O\n0.390948 0.177907 0.357218 O\n0.391164 0.180499 0.853253 O\n0.397382 0.728824 0.404172 O\n0.390360 0.728077 0.908922 O\n0.917067 0.241333 0.420900 O\n0.929939 0.243192 0.920377 O\n0.898602 0.729495 0.390233 O\n0.894202 0.733072 0.895466 O\n0.171275 0.253054 0.290315 O\n0.173809 0.252332 0.786053 O\n0.149739 0.736665 0.356718 O\n0.147002 0.734347 0.860249 O\n0.659218 0.225985 0.351816 O\n0.661880 0.225778 0.854164 O\n0.643734 0.728335 0.356803 O\n0.643610 0.726306 0.860968 O\n0.352191 0.762433 0.154078 O\n0.351473 0.767839 0.650723 O\n0.855565 0.272646 0.162539 O\n0.856709 0.270556 0.660773 O\n0.860509 0.771210 0.144156 O\n0.861785 0.772550 0.643928 O\n0.356312 0.486900 0.147446 O\n0.353640 0.486764 0.648855 O\n0.364011 0.035967 0.108103 O\n0.365678 0.035856 0.608128 O\n0.862131 0.479429 0.143484 O\n0.859895 0.478026 0.645939 O\n0.861430 0.979219 0.148954 O\n0.860472 0.979257 0.647733 O\n0.167733 0.014701 0.352008 O\n0.170407 0.016323 0.855055 O\n0.151214 0.516094 0.354975 O\n0.146920 0.516806 0.859020 O\n0.635728 0.028090 0.346510 O\n0.634241 0.030029 0.845420 O\n0.641899 0.519358 0.360477 O\n0.640002 0.521861 0.862982 O\n0.393410 0.518005 0.403978 O\n0.388245 0.517628 0.903508 O\n0.896012 0.013105 0.396181 O\n0.894286 0.014921 0.895748 O\n0.901094 0.518088 0.389307 O\n0.896395 0.514237 0.889362 O\n0.113469 0.468504 0.105239 O\n0.108628 0.476301 0.603295 O\n0.109179 0.984777 0.108586 O\n0.109618 0.983925 0.609005 O\n0.606287 0.486031 0.121186 O\n0.605372 0.488222 0.620885 O\n0.602164 0.982480 0.082325 O\n0.602602 0.981331 0.582016 O\n0.013283 0.376286 0.293065 O\n0.016410 0.376233 0.784589 O\n0.014622 0.876165 0.294602 O\n0.017515 0.879669 0.797474 O\n0.492300 0.377733 0.286967 O\n0.497150 0.379034 0.783645 O\n0.498097 0.870464 0.281506 O\n0.500712 0.869609 0.781449 O\n0.487511 0.624849 0.215549 O\n0.481868 0.625348 0.715714 O\n0.998590 0.130420 0.231719 O\n0.999748 0.128444 0.730833 O\n0.999513 0.624872 0.210059 O\n0.993626 0.622203 0.717005 O\n0.185222 0.167613 0.028989 O\n0.184053 0.158637 0.526684 O\n0.226698 0.624798 0.048507 O\n0.229828 0.631569 0.540545 O\n0.756723 0.127014 0.041444 O\n0.755370 0.125671 0.538046 O\n0.753403 0.623687 0.041530 O\n0.750761 0.624571 0.540439 O\n0.290488 0.340905 0.491932 O\n0.286203 0.350220 0.977964 O\n0.281290 0.882660 0.474296 O\n0.281790 0.879868 0.976084 O\n0.746300 0.376592 0.470180 O\n0.745176 0.376697 0.970576 O\n0.752003 0.869745 0.458763 O\n0.748854 0.870380 0.960600 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8813204095470413,
"density_atomic": 0.08141946553478661,
"volume": 1866.8754333084848,
"volume_molar": 7.396438579453742,
"formula_full": "Ca32 Ti12 Mn20 O88",
"formula_reduced": "Ca8Ti3Mn5O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1222.26313622,
"energy_per_atom": -8.04120484355263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.44713622,
"band_gap": 0.1391999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.764000Z",
"spacegroup": 1
},
{
"id": "mp-1019609",
"created_at": "2022-09-04T14:40:43.853475Z",
"structure_string": "Cs8 Sr8 Li12 B12 P24 O96\n1.0\n12.878378 0.000000 0.000000\n0.000000 12.878378 0.000000\n0.000000 0.000000 12.878378\nCs Sr Li B P O\n8 8 12 12 24 96\ndirect\n0.648627 0.351373 0.851373 Cs\n0.148627 0.148627 0.148627 Cs\n0.851373 0.648627 0.351373 Cs\n0.351373 0.851373 0.648627 Cs\n0.653560 0.846440 0.153560 Cs\n0.846440 0.153560 0.653560 Cs\n0.346440 0.346440 0.346440 Cs\n0.153560 0.653560 0.846440 Cs\n0.593976 0.593976 0.593976 Sr\n0.406024 0.093976 0.906024 Sr\n0.093976 0.906024 0.406024 Sr\n0.906024 0.406024 0.093976 Sr\n0.429818 0.570182 0.070182 Sr\n0.929818 0.929818 0.929818 Sr\n0.070182 0.429818 0.570182 Sr\n0.570182 0.070182 0.429818 Sr\n0.695400 0.561198 0.097678 Li\n0.902322 0.195400 0.938802 Li\n0.061198 0.402322 0.304600 Li\n0.195400 0.938802 0.902322 Li\n0.402322 0.304600 0.061198 Li\n0.561198 0.097678 0.695400 Li\n0.304600 0.061198 0.402322 Li\n0.097678 0.695400 0.561198 Li\n0.938802 0.902322 0.195400 Li\n0.804600 0.438802 0.597678 Li\n0.597678 0.804600 0.438802 Li\n0.438802 0.597678 0.804600 Li\n0.646111 0.133060 0.121111 B\n0.878889 0.146111 0.366940 B\n0.633060 0.378889 0.353889 B\n0.146111 0.366940 0.878889 B\n0.378889 0.353889 0.633060 B\n0.133060 0.121111 0.646111 B\n0.353889 0.633060 0.378889 B\n0.121111 0.646111 0.133060 B\n0.366940 0.878889 0.146111 B\n0.853889 0.866940 0.621111 B\n0.621111 0.853889 0.866940 B\n0.866940 0.621111 0.853889 B\n0.945382 0.416488 0.817597 P\n0.182403 0.445382 0.083512 P\n0.916488 0.682403 0.054618 P\n0.445382 0.083512 0.182403 P\n0.682403 0.054618 0.916488 P\n0.416488 0.817597 0.945382 P\n0.054618 0.916488 0.682403 P\n0.817597 0.945382 0.416488 P\n0.083512 0.182403 0.445382 P\n0.554618 0.583512 0.317597 P\n0.317597 0.554618 0.583512 P\n0.583512 0.317597 0.554618 P\n0.619262 0.347290 0.138066 P\n0.861934 0.119262 0.152710 P\n0.847290 0.361934 0.380738 P\n0.119262 0.152710 0.861934 P\n0.361934 0.380738 0.847290 P\n0.347290 0.138066 0.619262 P\n0.380738 0.847290 0.361934 P\n0.138066 0.619262 0.347290 P\n0.152710 0.861934 0.119262 P\n0.880738 0.652710 0.638066 P\n0.638066 0.880738 0.652710 P\n0.652710 0.638066 0.880738 P\n0.602429 0.598526 0.210875 O\n0.789125 0.102429 0.901474 O\n0.098526 0.289125 0.397571 O\n0.102429 0.901474 0.789125 O\n0.289125 0.397571 0.098526 O\n0.598526 0.210875 0.602429 O\n0.397571 0.098526 0.289125 O\n0.210875 0.602429 0.598526 O\n0.901474 0.789125 0.102429 O\n0.897571 0.401474 0.710875 O\n0.710875 0.897571 0.401474 O\n0.401474 0.710875 0.897571 O\n0.066841 0.401176 0.801002 O\n0.198998 0.566841 0.098824 O\n0.901176 0.698998 0.933159 O\n0.566841 0.098824 0.198998 O\n0.698998 0.933159 0.901176 O\n0.401176 0.801002 0.066841 O\n0.933159 0.901176 0.698998 O\n0.801002 0.066841 0.401176 O\n0.098824 0.198998 0.566841 O\n0.433159 0.598824 0.301002 O\n0.301002 0.433159 0.598824 O\n0.598824 0.301002 0.433159 O\n0.711938 0.411641 0.101965 O\n0.898035 0.211938 0.088359 O\n0.911641 0.398035 0.288062 O\n0.211938 0.088359 0.898035 O\n0.398035 0.288062 0.911641 O\n0.411641 0.101965 0.711938 O\n0.288062 0.911641 0.398035 O\n0.101965 0.711938 0.411641 O\n0.088359 0.898035 0.211938 O\n0.788062 0.588359 0.601965 O\n0.601965 0.788062 0.588359 O\n0.588359 0.601965 0.788062 O\n0.939326 0.531999 0.859257 O\n0.140743 0.439326 0.968001 O\n0.031999 0.640743 0.060674 O\n0.439326 0.968001 0.140743 O\n0.640743 0.060674 0.031999 O\n0.531999 0.859257 0.939326 O\n0.060674 0.031999 0.640743 O\n0.859257 0.939326 0.531999 O\n0.968001 0.140743 0.439326 O\n0.560674 0.468001 0.359257 O\n0.359257 0.560674 0.468001 O\n0.468001 0.359257 0.560674 O\n0.902395 0.344837 0.901839 O\n0.098161 0.402395 0.155163 O\n0.844837 0.598161 0.097605 O\n0.402395 0.155163 0.098161 O\n0.598161 0.097605 0.844837 O\n0.344837 0.901839 0.902395 O\n0.097605 0.844837 0.598161 O\n0.901839 0.902395 0.344837 O\n0.155163 0.098161 0.402395 O\n0.597605 0.655163 0.401839 O\n0.401839 0.597605 0.655163 O\n0.655163 0.401839 0.597605 O\n0.625564 0.238156 0.082065 O\n0.917935 0.125564 0.261844 O\n0.738156 0.417935 0.374436 O\n0.125564 0.261844 0.917935 O\n0.417935 0.374436 0.738156 O\n0.238156 0.082065 0.625564 O\n0.374436 0.738156 0.417935 O\n0.082065 0.625564 0.238156 O\n0.261844 0.917935 0.125564 O\n0.874436 0.761844 0.582065 O\n0.582065 0.874436 0.761844 O\n0.761844 0.582065 0.874436 O\n0.624298 0.321273 0.256597 O\n0.743403 0.124298 0.178727 O\n0.821273 0.243403 0.375702 O\n0.124298 0.178727 0.743403 O\n0.243403 0.375702 0.821273 O\n0.321273 0.256597 0.624298 O\n0.375702 0.821273 0.243403 O\n0.256597 0.624298 0.321273 O\n0.178727 0.743403 0.124298 O\n0.875702 0.678727 0.756597 O\n0.756597 0.875702 0.678727 O\n0.678727 0.756597 0.875702 O\n0.514506 0.395488 0.109779 O\n0.890221 0.014506 0.104512 O\n0.895488 0.390221 0.485494 O\n0.014506 0.104512 0.890221 O\n0.390221 0.485494 0.895488 O\n0.395488 0.109779 0.514506 O\n0.485494 0.895488 0.390221 O\n0.109779 0.514506 0.395488 O\n0.104512 0.890221 0.014506 O\n0.985494 0.604512 0.609779 O\n0.609779 0.985494 0.604512 O\n0.604512 0.609779 0.985494 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"Cs",
"Sr",
"Li",
"B",
"P",
"O"
],
"chemical_system": "B-Cs-Li-O-P-Sr",
"density": 3.3091948738225425,
"density_atomic": 0.07490942754362175,
"volume": 2135.9127315026903,
"volume_molar": 8.039229450115807,
"formula_full": "Cs8 Sr8 Li12 B12 P24 O96",
"formula_reduced": "Cs2Sr2Li3B3(PO4)6",
"formula_anonymous": "A2B2C3D3E6F24",
"energy": -1193.94822877,
"energy_per_atom": -7.4621764298125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1127.99622877,
"band_gap": 5.9419,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.702000Z",
"spacegroup": 198
},
{
"id": "mp-1182704",
"created_at": "2022-09-04T14:44:14.878232Z",
"structure_string": "Ca12 Zn24 P24 O120\n1.0\n16.696070 0.000000 0.000000\n0.000000 22.805522 0.000000\n0.000000 0.000000 6.716860\nCa Zn P O\n12 24 24 120\ndirect\n0.737932 0.544988 0.256324 Ca\n0.262068 0.455012 0.756324 Ca\n0.737932 0.955012 0.756324 Ca\n0.262068 0.044988 0.256324 Ca\n0.754267 0.620779 0.752060 Ca\n0.245733 0.379221 0.252060 Ca\n0.754267 0.879221 0.252060 Ca\n0.245733 0.120779 0.752060 Ca\n0.757635 0.288641 0.766842 Ca\n0.242365 0.711359 0.266842 Ca\n0.757635 0.211359 0.266842 Ca\n0.242365 0.788641 0.766842 Ca\n0.541157 0.419729 0.199590 Zn\n0.458843 0.580271 0.699590 Zn\n0.541157 0.080271 0.699590 Zn\n0.458843 0.919729 0.199590 Zn\n0.972266 0.417014 0.321922 Zn\n0.027734 0.582986 0.821922 Zn\n0.972266 0.082986 0.821922 Zn\n0.027734 0.917014 0.321922 Zn\n0.463617 0.585739 0.201197 Zn\n0.536383 0.414261 0.701197 Zn\n0.463617 0.914261 0.701197 Zn\n0.536383 0.085739 0.201197 Zn\n0.031218 0.584356 0.319963 Zn\n0.968782 0.415644 0.819963 Zn\n0.031218 0.915644 0.819963 Zn\n0.968782 0.084356 0.319963 Zn\n0.474214 0.248766 0.191933 Zn\n0.525786 0.751234 0.691933 Zn\n0.474214 0.251234 0.691933 Zn\n0.525786 0.748766 0.191933 Zn\n0.956982 0.745816 0.813534 Zn\n0.043018 0.254184 0.313534 Zn\n0.956982 0.754184 0.313534 Zn\n0.043018 0.245816 0.813534 Zn\n0.599505 0.525196 0.942427 P\n0.400495 0.474804 0.442427 P\n0.599505 0.974804 0.442427 P\n0.400495 0.025196 0.942427 P\n0.897559 0.520579 0.564488 P\n0.102441 0.479421 0.064488 P\n0.897559 0.979421 0.064488 P\n0.102441 0.020579 0.564488 P\n0.595543 0.644740 0.452434 P\n0.404457 0.355260 0.952434 P\n0.595543 0.855260 0.952434 P\n0.404457 0.144740 0.452434 P\n0.891902 0.643370 0.071912 P\n0.108098 0.356629 0.571912 P\n0.891902 0.856630 0.571912 P\n0.108098 0.143371 0.071912 P\n0.609151 0.312265 0.447311 P\n0.390849 0.687735 0.947311 P\n0.609151 0.187735 0.947311 P\n0.390849 0.812265 0.447311 P\n0.906704 0.308900 0.068267 P\n0.093296 0.691100 0.568267 P\n0.906704 0.191100 0.568267 P\n0.093296 0.808900 0.068267 P\n0.605624 0.490472 0.143379 O\n0.394376 0.509528 0.643379 O\n0.605624 0.009528 0.643379 O\n0.394376 0.990472 0.143379 O\n0.596176 0.485980 0.757686 O\n0.403824 0.514020 0.257686 O\n0.596176 0.014020 0.257686 O\n0.403824 0.985980 0.757686 O\n0.520963 0.564309 0.948821 O\n0.479037 0.435691 0.448821 O\n0.520963 0.935691 0.448821 O\n0.479037 0.064309 0.948821 O\n0.673987 0.564840 0.941775 O\n0.326013 0.435160 0.441775 O\n0.673987 0.935160 0.441775 O\n0.326013 0.064840 0.941775 O\n0.902895 0.483752 0.755983 O\n0.097105 0.516248 0.255983 O\n0.902895 0.016248 0.255983 O\n0.097105 0.983752 0.755983 O\n0.904072 0.484793 0.369340 O\n0.095928 0.515207 0.869340 O\n0.904072 0.015207 0.869340 O\n0.095928 0.984793 0.369340 O\n0.968932 0.566857 0.567942 O\n0.031068 0.433143 0.067942 O\n0.968932 0.933143 0.067942 O\n0.031068 0.066857 0.567942 O\n0.817162 0.554149 0.554939 O\n0.182838 0.445851 0.054939 O\n0.817162 0.945851 0.054939 O\n0.182838 0.054149 0.554939 O\n0.593203 0.682438 0.643670 O\n0.406797 0.317562 0.143670 O\n0.593203 0.817562 0.143670 O\n0.406797 0.182438 0.643670 O\n0.589042 0.679769 0.257615 O\n0.410958 0.320231 0.757615 O\n0.589042 0.820231 0.757615 O\n0.410958 0.179769 0.257615 O\n0.522149 0.599944 0.456287 O\n0.477851 0.400056 0.956287 O\n0.522149 0.900056 0.956287 O\n0.477851 0.099944 0.456287 O\n0.674421 0.609349 0.458496 O\n0.325579 0.390651 0.958496 O\n0.674421 0.890651 0.958496 O\n0.325579 0.109349 0.458496 O\n0.895249 0.683756 0.253531 O\n0.104751 0.316244 0.753531 O\n0.895249 0.816244 0.753531 O\n0.104751 0.183756 0.253531 O\n0.888885 0.676867 0.868110 O\n0.111115 0.323133 0.368110 O\n0.888885 0.823133 0.368110 O\n0.111115 0.176867 0.868110 O\n0.968955 0.602599 0.072164 O\n0.031045 0.397401 0.572164 O\n0.968955 0.897401 0.572164 O\n0.031045 0.102599 0.072164 O\n0.816329 0.604812 0.072223 O\n0.183671 0.395188 0.572223 O\n0.816329 0.895188 0.572223 O\n0.183671 0.104812 0.072223 O\n0.605874 0.346656 0.647606 O\n0.394126 0.653344 0.147606 O\n0.605874 0.153344 0.147606 O\n0.394126 0.846656 0.647606 O\n0.606899 0.351531 0.261425 O\n0.393101 0.648469 0.761425 O\n0.606899 0.148469 0.761425 O\n0.393101 0.851531 0.261425 O\n0.534668 0.268900 0.441253 O\n0.465332 0.731100 0.941253 O\n0.534668 0.231100 0.941253 O\n0.465332 0.768900 0.441253 O\n0.686966 0.275825 0.454993 O\n0.313034 0.724175 0.954993 O\n0.686966 0.224175 0.954993 O\n0.313034 0.775825 0.454993 O\n0.902916 0.345325 0.872169 O\n0.097084 0.654675 0.372169 O\n0.902916 0.154675 0.372169 O\n0.097084 0.845325 0.872169 O\n0.914119 0.345574 0.258473 O\n0.085881 0.654426 0.758473 O\n0.914119 0.154426 0.758473 O\n0.085881 0.845574 0.258473 O\n0.829437 0.271875 0.070407 O\n0.170563 0.728125 0.570407 O\n0.829437 0.228125 0.570407 O\n0.170563 0.771875 0.070407 O\n0.982459 0.266730 0.059834 O\n0.017541 0.733270 0.559834 O\n0.982459 0.233270 0.559834 O\n0.017541 0.766730 0.059834 O\n0.730601 0.436593 0.502257 O\n0.269399 0.563407 0.002257 O\n0.730601 0.063407 0.002257 O\n0.269399 0.936593 0.502257 O\n0.783070 0.438681 0.067156 O\n0.216930 0.561319 0.567156 O\n0.783070 0.061319 0.567156 O\n0.216930 0.938681 0.067156 O\n0.719430 0.727542 0.965475 O\n0.280570 0.272458 0.465475 O\n0.719430 0.772458 0.465475 O\n0.280570 0.227542 0.965475 O\n0.763743 0.732529 0.521783 O\n0.236257 0.267471 0.021784 O\n0.763743 0.767471 0.021784 O\n0.236257 0.232529 0.521783 O\n0.743346 0.397601 0.000722 O\n0.256654 0.602399 0.500722 O\n0.743346 0.102399 0.500722 O\n0.256654 0.897601 0.000722 O\n0.779979 0.399006 0.550383 O\n0.220021 0.600994 0.050383 O\n0.779979 0.100994 0.050383 O\n0.220021 0.899006 0.550383 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Zn",
"density": 3.060713915187732,
"density_atomic": 0.0703804330173444,
"volume": 2557.529021676255,
"volume_molar": 8.556555425733055,
"formula_full": "Ca12 Zn24 P24 O120",
"formula_reduced": "CaZn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1147.26666052,
"energy_per_atom": -6.373703669555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1127.94666052,
"band_gap": 0.9245,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.487000Z",
"spacegroup": 29
},
{
"id": "mp-1198167",
"created_at": "2022-09-04T14:39:07.155305Z",
"structure_string": "Na16 H112 C8 O80\n1.0\n-0.000000 0.000000 7.065866\n14.638410 0.000000 -0.000000\n0.000000 19.429259 0.000000\nNa H C O\n16 112 8 80\ndirect\n0.448015 0.011414 0.228496 Na\n0.551985 0.511414 0.271504 Na\n0.051985 0.988586 0.728496 Na\n0.948015 0.488586 0.771504 Na\n0.551985 0.988586 0.771504 Na\n0.448015 0.488586 0.728496 Na\n0.948015 0.011414 0.271504 Na\n0.051985 0.511414 0.228496 Na\n0.147594 0.948007 0.055321 Na\n0.852406 0.448007 0.444679 Na\n0.352406 0.051993 0.555321 Na\n0.647594 0.551993 0.944679 Na\n0.852406 0.051993 0.944679 Na\n0.147594 0.551993 0.555321 Na\n0.647594 0.948007 0.444679 Na\n0.352406 0.448007 0.055321 Na\n0.509404 0.038151 0.077333 H\n0.490596 0.538151 0.422667 H\n0.990596 0.961849 0.577333 H\n0.009404 0.461849 0.922667 H\n0.490596 0.961849 0.922667 H\n0.509404 0.461849 0.577333 H\n0.009404 0.038151 0.422667 H\n0.990596 0.538151 0.077333 H\n0.509477 0.932065 0.097136 H\n0.490523 0.432065 0.402864 H\n0.990523 0.067935 0.597136 H\n0.009477 0.567935 0.902864 H\n0.490523 0.067935 0.902864 H\n0.509477 0.567935 0.597136 H\n0.009477 0.932065 0.402864 H\n0.990523 0.432065 0.097136 H\n0.352443 0.657280 0.209547 H\n0.647557 0.157280 0.290453 H\n0.147557 0.342720 0.709547 H\n0.852443 0.842720 0.790453 H\n0.647557 0.342720 0.790453 H\n0.352443 0.842720 0.709547 H\n0.852443 0.657280 0.290453 H\n0.147557 0.157280 0.209547 H\n0.722515 0.168606 0.213588 H\n0.277485 0.668606 0.286412 H\n0.777485 0.831394 0.713588 H\n0.222515 0.331394 0.786412 H\n0.277485 0.831394 0.786412 H\n0.722515 0.331394 0.713588 H\n0.222515 0.168606 0.286412 H\n0.777485 0.668606 0.213588 H\n0.168125 0.868029 0.209878 H\n0.831875 0.368029 0.290122 H\n0.331875 0.131971 0.709878 H\n0.668125 0.631971 0.790122 H\n0.831875 0.131971 0.790122 H\n0.168125 0.631971 0.709878 H\n0.668125 0.868029 0.290122 H\n0.331875 0.368029 0.209878 H\n0.226927 0.652879 0.786156 H\n0.773073 0.152879 0.713844 H\n0.273073 0.347121 0.286156 H\n0.726927 0.847121 0.213844 H\n0.773073 0.347121 0.213844 H\n0.226927 0.847121 0.286156 H\n0.726927 0.652879 0.713844 H\n0.273073 0.152879 0.786156 H\n0.231532 0.769400 0.124281 H\n0.768468 0.269400 0.375719 H\n0.268468 0.230600 0.624281 H\n0.731532 0.730600 0.875719 H\n0.768468 0.230600 0.875719 H\n0.231532 0.730600 0.624281 H\n0.731532 0.769400 0.375719 H\n0.268468 0.269400 0.124281 H\n0.006256 0.785511 0.131373 H\n0.993744 0.285511 0.368627 H\n0.493744 0.214489 0.631373 H\n0.506256 0.714489 0.868627 H\n0.993744 0.214489 0.868627 H\n0.006256 0.714489 0.631373 H\n0.506256 0.785511 0.368627 H\n0.493744 0.285511 0.131373 H\n0.389984 0.643483 0.042540 H\n0.610016 0.143483 0.457460 H\n0.110016 0.356517 0.542540 H\n0.889984 0.856517 0.957460 H\n0.610016 0.356517 0.957460 H\n0.389984 0.856517 0.542540 H\n0.889984 0.643483 0.457460 H\n0.110016 0.143483 0.042540 H\n0.277694 0.629011 0.973037 H\n0.722306 0.129011 0.526963 H\n0.222306 0.370989 0.473037 H\n0.777694 0.870989 0.026963 H\n0.722306 0.370989 0.026963 H\n0.277694 0.870989 0.473037 H\n0.777694 0.629011 0.526963 H\n0.222306 0.129011 0.973037 H\n0.814961 0.004083 0.146423 H\n0.185039 0.504083 0.353577 H\n0.685039 0.995917 0.646423 H\n0.314961 0.495917 0.853577 H\n0.185039 0.995917 0.853577 H\n0.814961 0.495917 0.646423 H\n0.314961 0.004083 0.353577 H\n0.685039 0.504083 0.146423 H\n0.541471 0.585427 0.136817 H\n0.458529 0.085427 0.363183 H\n0.958529 0.414573 0.636817 H\n0.041471 0.914573 0.863183 H\n0.458529 0.414573 0.863183 H\n0.541471 0.914573 0.636817 H\n0.041471 0.585427 0.363183 H\n0.958529 0.085427 0.136817 H\n0.842527 0.665742 0.068900 H\n0.157473 0.165742 0.431100 H\n0.657473 0.334258 0.568900 H\n0.342527 0.834258 0.931100 H\n0.157473 0.334258 0.931100 H\n0.842527 0.834258 0.568900 H\n0.342527 0.665742 0.431100 H\n0.657473 0.165742 0.068900 H\n0.053382 0.347127 0.003657 H\n0.946618 0.847127 0.496343 H\n0.446618 0.652873 0.503656 H\n0.553382 0.152873 0.996344 H\n0.946618 0.652873 0.996344 H\n0.053382 0.152873 0.503656 H\n0.553382 0.347127 0.496343 H\n0.446618 0.847127 0.003657 H\n0.900980 0.256708 0.113034 C\n0.099020 0.756708 0.386966 C\n0.599020 0.743292 0.613034 C\n0.400980 0.243292 0.886966 C\n0.099020 0.743292 0.886966 C\n0.900980 0.243292 0.613034 C\n0.400980 0.256708 0.386966 C\n0.599020 0.756708 0.113034 C\n0.451413 0.992028 0.108747 O\n0.548587 0.492028 0.391253 O\n0.048587 0.007971 0.608747 O\n0.951413 0.507972 0.891253 O\n0.548587 0.007971 0.891253 O\n0.451413 0.507972 0.608747 O\n0.951413 0.992028 0.391253 O\n0.048587 0.492028 0.108747 O\n0.700396 0.123269 0.251239 O\n0.299604 0.623269 0.248761 O\n0.799604 0.876731 0.751239 O\n0.200396 0.376731 0.748761 O\n0.299604 0.876731 0.748761 O\n0.700396 0.376731 0.751239 O\n0.200396 0.123269 0.248761 O\n0.799604 0.623269 0.251239 O\n0.197206 0.897812 0.255015 O\n0.802794 0.397812 0.244985 O\n0.302794 0.102188 0.755015 O\n0.697206 0.602188 0.744985 O\n0.802794 0.102188 0.744985 O\n0.197206 0.602188 0.755015 O\n0.697206 0.897812 0.244985 O\n0.302794 0.397812 0.255015 O\n0.131258 0.816089 0.130899 O\n0.868742 0.316089 0.369101 O\n0.368742 0.183911 0.630899 O\n0.631258 0.683911 0.869101 O\n0.868742 0.183911 0.869101 O\n0.131258 0.683911 0.630899 O\n0.631258 0.816089 0.369101 O\n0.368742 0.316089 0.130899 O\n0.628370 0.400148 0.995768 O\n0.371630 0.900148 0.504232 O\n0.871630 0.599852 0.495768 O\n0.128370 0.099852 0.004232 O\n0.371630 0.599852 0.004232 O\n0.628370 0.099852 0.495768 O\n0.128370 0.400148 0.504232 O\n0.871630 0.900148 0.995768 O\n0.550584 0.518507 0.144631 O\n0.449416 0.018507 0.355369 O\n0.949416 0.481493 0.644631 O\n0.050584 0.981493 0.855369 O\n0.449416 0.481493 0.855369 O\n0.550584 0.981493 0.644631 O\n0.050584 0.518507 0.355369 O\n0.949416 0.018507 0.144631 O\n0.130957 0.378972 0.967781 O\n0.869043 0.878972 0.532219 O\n0.369043 0.621028 0.467781 O\n0.630957 0.121028 0.032219 O\n0.869043 0.621028 0.032219 O\n0.130957 0.121028 0.467781 O\n0.630957 0.378972 0.532219 O\n0.369043 0.878972 0.967781 O\n0.045682 0.202889 0.122857 O\n0.954318 0.702889 0.377142 O\n0.454318 0.797111 0.622857 O\n0.545682 0.297111 0.877143 O\n0.954318 0.797111 0.877143 O\n0.045682 0.297111 0.622857 O\n0.545682 0.202889 0.377142 O\n0.454318 0.702889 0.122857 O\n0.913994 0.326165 0.071878 O\n0.086006 0.826165 0.428122 O\n0.586006 0.673835 0.571878 O\n0.413994 0.173835 0.928122 O\n0.086006 0.673835 0.928122 O\n0.913994 0.173835 0.571878 O\n0.413994 0.326165 0.428122 O\n0.586006 0.826165 0.071878 O\n0.240163 0.259962 0.856162 O\n0.759837 0.759962 0.643838 O\n0.259837 0.740038 0.356162 O\n0.740163 0.240038 0.143838 O\n0.759837 0.740038 0.143838 O\n0.240163 0.240038 0.356162 O\n0.740163 0.259962 0.643838 O\n0.259837 0.759962 0.856162 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Na",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O",
"density": 1.5342285962183722,
"density_atomic": 0.10748261140632383,
"volume": 2009.6273915735123,
"volume_molar": 5.602897697781172,
"formula_full": "Na16 H112 C8 O80",
"formula_reduced": "Na2H14CO10",
"formula_anonymous": "AB2C10D14",
"energy": -1181.90403158,
"energy_per_atom": -5.471777923981482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1126.94403158,
"band_gap": 4.197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.271000Z",
"spacegroup": 61
}
]
}