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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11537",
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"results": [
{
"id": "mp-1199236",
"created_at": "2022-09-04T14:46:01.540001Z",
"structure_string": "Zn3 Fe16 Ni5 O32\n1.0\n-8.374997 0.000000 0.000000\n-0.000282 -8.399510 0.000000\n-0.009229 -0.017028 8.427720\nZn Fe Ni O\n3 16 5 32\ndirect\n0.004638 0.999865 0.998962 Zn\n0.496403 0.502154 0.999784 Zn\n0.249117 0.747558 0.749209 Zn\n0.499646 0.001408 0.505331 Fe\n0.001612 0.501657 0.506446 Fe\n0.749804 0.250362 0.746715 Fe\n0.248289 0.250669 0.244964 Fe\n0.749852 0.746408 0.248117 Fe\n0.874232 0.127154 0.375285 Fe\n0.124995 0.374543 0.874806 Fe\n0.623453 0.124190 0.126276 Fe\n0.874542 0.374664 0.126871 Fe\n0.874497 0.875246 0.623985 Fe\n0.376066 0.623637 0.375080 Fe\n0.373117 0.126515 0.873714 Fe\n0.876102 0.624149 0.874775 Fe\n0.624395 0.871891 0.873342 Fe\n0.626565 0.373649 0.374999 Fe\n0.124998 0.876440 0.373171 Fe\n0.624001 0.624872 0.625933 Ni\n0.372942 0.872249 0.123029 Ni\n0.125543 0.125724 0.626274 Ni\n0.126872 0.625608 0.122558 Ni\n0.374070 0.376000 0.626237 Ni\n0.388936 0.378505 0.374691 O\n0.616626 0.118716 0.882853 O\n0.104431 0.882274 0.613365 O\n0.875973 0.609932 0.113740 O\n0.130587 0.630293 0.371647 O\n0.861578 0.860935 0.859517 O\n0.641610 0.364734 0.142208 O\n0.371120 0.128959 0.637700 O\n0.878216 0.889092 0.385551 O\n0.883363 0.382406 0.887019 O\n0.390269 0.892053 0.880711 O\n0.107650 0.606872 0.881529 O\n0.111396 0.121348 0.378327 O\n0.622214 0.610815 0.378097 O\n0.624804 0.378240 0.610051 O\n0.625499 0.886971 0.123146 O\n0.109027 0.377005 0.112978 O\n0.384248 0.124038 0.113914 O\n0.383889 0.616347 0.610336 O\n0.876503 0.114401 0.610364 O\n0.635775 0.137479 0.369171 O\n0.642499 0.637712 0.868470 O\n0.138831 0.141863 0.867076 O\n0.361243 0.358403 0.868540 O\n0.369437 0.869523 0.373278 O\n0.864301 0.363911 0.366953 O\n0.130235 0.867377 0.139800 O\n0.127177 0.370477 0.637129 O\n0.641309 0.871704 0.626306 O\n0.871762 0.637769 0.637173 O\n0.865869 0.140495 0.141571 O\n0.367870 0.632739 0.140926 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Ni-O-Zn",
"density": 5.308285143066208,
"density_atomic": 0.0944581242446045,
"volume": 592.8553043778948,
"volume_molar": 6.375460880850583,
"formula_full": "Zn3 Fe16 Ni5 O32",
"formula_reduced": "Zn3Fe16Ni5O32",
"formula_anonymous": "A3B5C16D32",
"energy": -414.02134858,
"energy_per_atom": -7.3932383674999995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -343.23634858,
"band_gap": 1.0755,
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"is_magnetic": true,
"total_magnetization": 89.9982079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.242000Z",
"spacegroup": 1
},
{
"id": "mp-1174955",
"created_at": "2022-09-04T14:46:01.383955Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.044762 0.000000 0.000000\n-0.890055 5.050722 0.000000\n-0.036852 -2.519488 8.451364\nLi Mn Co O\n7 2 3 12\ndirect\n0.753462 0.488085 0.072103 Li\n0.749399 0.503790 0.420036 Li\n0.249200 0.499599 0.247745 Li\n0.251664 0.507897 0.588633 Li\n0.743740 0.499711 0.756500 Li\n0.254806 0.502368 0.915446 Li\n0.499829 0.997179 0.832857 Li\n0.997861 0.993760 0.996060 Mn\n0.500160 0.004217 0.502706 Mn\n0.001236 0.001051 0.333409 Co\n0.999283 0.000937 0.675293 Co\n0.498160 0.001684 0.156200 Co\n0.894667 0.226669 0.880886 O\n0.881847 0.224746 0.197829 O\n0.362320 0.225158 0.048770 O\n0.370296 0.222599 0.377099 O\n0.853320 0.232209 0.535994 O\n0.362606 0.223891 0.689862 O\n0.623355 0.785197 0.301320 O\n0.636475 0.781708 0.615425 O\n0.142891 0.773547 0.459464 O\n0.107612 0.766957 0.803868 O\n0.645584 0.765536 0.968316 O\n0.120225 0.771505 0.124180 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.065830238439094,
"density_atomic": 0.1114526213795212,
"volume": 215.33813833121621,
"volume_molar": 5.403319083445565,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.03801137,
"energy_per_atom": -6.584917140416667,
"energy_above_hull": null,
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"energy_uncorrected": -141.54401137,
"band_gap": 0.7160000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.765000Z",
"spacegroup": 1
},
{
"id": "mp-673844",
"created_at": "2022-09-04T14:46:01.454676Z",
"structure_string": "Cr1 Fe2 Se4\n1.0\n4.611858 0.000000 0.000000\n-0.046025 5.932688 0.000000\n-2.235165 -2.721335 5.345032\nCr Fe Se\n1 2 4\ndirect\n0.668659 0.211840 0.010088 Cr\n0.209133 0.746895 0.779684 Fe\n0.429586 0.682535 0.211120 Fe\n0.368678 0.071785 0.198504 Se\n0.977498 0.632202 0.324199 Se\n0.194654 0.357473 0.798216 Se\n0.651791 0.797270 0.678188 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"Se"
],
"chemical_system": "Cr-Fe-Se",
"density": 5.444820938700997,
"density_atomic": 0.04786524587927301,
"volume": 146.2438951563225,
"volume_molar": 12.581447456029379,
"formula_full": "Cr1 Fe2 Se4",
"formula_reduced": "Cr(FeSe2)2",
"formula_anonymous": "AB2C4",
"energy": -43.2270363,
"energy_per_atom": -6.1752909,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -41.3390363,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.530000Z",
"spacegroup": 1
},
{
"id": "mp-1219551",
"created_at": "2022-09-04T14:46:03.829875Z",
"structure_string": "Sb2 H10 O4 F12\n1.0\n6.762121 0.042664 -0.433392\n-3.177968 6.045859 -3.402735\n0.021937 -0.047159 8.257693\nSb H O F\n2 10 4 12\ndirect\n0.792156 0.557465 0.756825 Sb\n0.207229 0.442306 0.242623 Sb\n0.425872 0.873399 0.731990 H\n0.572528 0.124398 0.253681 H\n0.523101 0.137163 0.857825 H\n0.482208 0.863094 0.131727 H\n0.060033 0.130796 0.759585 H\n0.939710 0.869373 0.240434 H\n0.999783 0.999761 0.499732 H\n0.133007 0.292660 0.679091 H\n0.867959 0.707448 0.320825 H\n0.500345 0.998202 0.990767 H\n0.116096 0.149616 0.657932 O\n0.884013 0.850329 0.342096 O\n0.433992 0.996117 0.852316 O\n0.568473 0.002814 0.135142 O\n0.536822 0.599511 0.805715 F\n0.462630 0.400358 0.194130 F\n0.051020 0.514600 0.715629 F\n0.948955 0.485776 0.285411 F\n0.869046 0.754654 0.663013 F\n0.131385 0.246209 0.337509 F\n0.968237 0.796832 0.010081 F\n0.030611 0.202278 0.989721 F\n0.618739 0.307942 0.507539 F\n0.381877 0.691752 0.492515 F\n0.716301 0.356923 0.851564 F\n0.283373 0.643822 0.149481 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sb",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Sb",
"density": 2.683338477348693,
"density_atomic": 0.08293305643942432,
"volume": 337.6217060135926,
"volume_molar": 7.261447990161403,
"formula_full": "Sb2 H10 O4 F12",
"formula_reduced": "SbH5(OF3)2",
"formula_anonymous": "AB2C5D6",
"energy": -140.82147367,
"energy_per_atom": -5.029338345357142,
"energy_above_hull": null,
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"energy_uncorrected": -132.52947367,
"band_gap": 4.459,
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"is_magnetic": false,
"total_magnetization": 0.0008556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.285000Z",
"spacegroup": 1
},
{
"id": "mp-1176685",
"created_at": "2022-09-04T14:46:01.619344Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n-9.714371 0.000000 0.000000\n-0.007388 -9.812384 0.000000\n0.080505 2.236546 10.928013\nLi Mn P O\n8 8 16 56\ndirect\n0.619281 0.151171 0.044239 Li\n0.388569 0.404946 0.973878 Li\n0.040727 0.404796 0.503705 Li\n0.604547 0.583698 0.025384 Li\n0.907675 0.646348 0.048162 Li\n0.092769 0.915684 0.977812 Li\n0.421683 0.848179 0.469199 Li\n0.716165 0.893545 0.545790 Li\n0.072692 0.201325 0.667790 Mn\n0.789000 0.258138 0.828059 Mn\n0.274914 0.210485 0.161471 Mn\n0.578064 0.315604 0.342974 Mn\n0.425635 0.702384 0.678289 Mn\n0.721106 0.768250 0.831331 Mn\n0.216965 0.721308 0.164989 Mn\n0.931009 0.811628 0.336767 Mn\n0.552170 0.025271 0.755050 P\n0.281925 0.115470 0.876666 P\n0.072121 0.065479 0.246440 P\n0.849093 0.136853 0.429928 P\n0.356346 0.382576 0.572821 P\n0.575067 0.434642 0.759957 P\n0.943814 0.519241 0.750898 P\n0.794413 0.378271 0.116923 P\n0.205862 0.617845 0.887183 P\n0.066487 0.465089 0.239811 P\n0.435465 0.561909 0.242513 P\n0.657564 0.636061 0.424678 P\n0.143543 0.877380 0.573103 P\n0.922930 0.926964 0.757489 P\n0.711568 0.879592 0.116024 P\n0.438585 0.962502 0.236145 P\n0.586649 0.022771 0.625293 O\n0.147051 0.032996 0.569013 O\n0.912061 0.077677 0.738960 O\n0.647129 0.115305 0.853816 O\n0.404077 0.093551 0.777411 O\n0.175433 0.197690 0.816357 O\n0.345796 0.214234 0.993407 O\n0.735897 0.017587 0.085515 O\n0.930121 0.129191 0.301168 O\n0.081394 0.068542 0.111931 O\n0.447018 0.105479 0.192604 O\n0.710662 0.199287 0.407624 O\n0.190167 0.163217 0.307296 O\n0.941207 0.224885 0.529591 O\n0.437162 0.296950 0.466465 O\n0.692872 0.336171 0.703423 O\n0.210606 0.332081 0.586258 O\n0.954978 0.367293 0.784968 O\n0.434623 0.368936 0.698148 O\n0.564665 0.429026 0.894468 O\n0.234717 0.483573 0.923905 O\n0.834356 0.270082 0.001414 O\n0.673397 0.315443 0.179015 O\n0.917533 0.391485 0.214051 O\n0.428249 0.415475 0.275058 O\n0.167045 0.375000 0.150764 O\n0.919721 0.515199 0.619256 O\n0.670827 0.488821 0.441985 O\n0.358816 0.541121 0.570106 O\n0.093741 0.479112 0.372167 O\n0.846184 0.605321 0.847355 O\n0.586892 0.584221 0.734848 O\n0.090613 0.593265 0.781100 O\n0.322439 0.688765 0.831286 O\n0.136863 0.722970 0.998887 O\n0.769147 0.520754 0.090123 O\n0.435035 0.558736 0.106683 O\n0.577153 0.631979 0.295045 O\n0.053334 0.609570 0.195249 O\n0.794826 0.706598 0.407784 O\n0.318612 0.662298 0.300131 O\n0.570592 0.733658 0.521282 O\n0.066258 0.790325 0.463795 O\n0.802069 0.834235 0.691679 O\n0.287759 0.822100 0.590435 O\n0.542691 0.872625 0.787179 O\n0.918880 0.902694 0.887290 O\n0.061457 0.862196 0.695381 O\n0.240710 0.978678 0.901399 O\n0.667235 0.765778 0.000543 O\n0.832024 0.812919 0.177028 O\n0.587841 0.887866 0.211174 O\n0.338604 0.869178 0.145571 O\n0.079400 0.914184 0.272231 O\n0.835008 0.986508 0.445931 O\n0.412945 0.972558 0.368291 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.00741705419658,
"density_atomic": 0.08447967764127022,
"volume": 1041.670641472832,
"volume_molar": 7.128508214214644,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.7292009,
"energy_per_atom": -7.644650010227273,
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"updated_at": "2021-11-28T01:37:14.637000Z",
"spacegroup": 1
},
{
"id": "mp-1221308",
"created_at": "2022-09-04T14:46:01.621479Z",
"structure_string": "Na3 Ca1 Al3 Si3 S1 O16\n1.0\n-4.431406 4.569326 -4.527220\n4.438845 -4.573383 -4.538825\n-4.451307 -4.592793 -4.531650\nNa Ca Al Si S O\n3 1 3 3 1 16\ndirect\n0.628468 0.635908 0.362014 Na\n0.374766 0.003477 0.997777 Na\n0.995367 0.373866 0.999515 Na\n0.002077 0.969210 0.651585 Ca\n0.253117 0.750947 0.497249 Al\n0.748336 0.493158 0.757912 Al\n0.247267 0.502731 0.245880 Al\n0.501339 0.253571 0.255082 Si\n0.748195 0.243572 0.504981 Si\n0.496748 0.745836 0.747873 Si\n0.000810 0.005432 0.993143 S\n0.198202 0.182976 0.798358 O\n0.822498 0.020298 0.968250 O\n0.984472 0.803411 0.005766 O\n0.996769 0.009501 0.181556 O\n0.708269 0.391688 0.596502 O\n0.416574 0.409257 0.288670 O\n0.428639 0.714449 0.582003 O\n0.287415 0.708162 0.291350 O\n0.586665 0.289654 0.020734 O\n0.587685 0.994609 0.695375 O\n0.002320 0.617994 0.706962 O\n0.301111 0.593014 0.983844 O\n0.696333 0.287612 0.309248 O\n0.985766 0.280706 0.419593 O\n0.693759 0.704167 0.719189 O\n0.307032 0.014795 0.419588 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Al",
"Si",
"S",
"O"
],
"chemical_system": "Al-Ca-Na-O-S-Si",
"density": 2.5288879480317847,
"density_atomic": 0.07312623549166149,
"volume": 369.2245309561817,
"volume_molar": 8.235267027641125,
"formula_full": "Na3 Ca1 Al3 Si3 S1 O16",
"formula_reduced": "Na3CaAl3Si3SO16",
"formula_anonymous": "ABC3D3E3F16",
"energy": -197.95082726,
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"updated_at": "2021-11-28T01:37:20.750000Z",
"spacegroup": 1
},
{
"id": "mp-1250597",
"created_at": "2022-09-04T14:46:01.770818Z",
"structure_string": "Li20 Co2 Si4 O20\n1.0\n3.087671 15.030975 0.000000\n-3.087671 15.030975 0.000000\n0.000000 0.839358 5.115955\nLi Co Si O\n20 2 4 20\ndirect\n0.489044 0.489044 0.769788 Li\n0.226341 0.635493 0.395156 Li\n0.635493 0.226341 0.395156 Li\n0.866482 0.866482 0.281175 Li\n0.083299 0.651163 0.747983 Li\n0.651163 0.083299 0.747983 Li\n0.324054 0.324054 0.436084 Li\n0.049267 0.557567 0.109350 Li\n0.557567 0.049267 0.109350 Li\n0.268077 0.268077 0.829093 Li\n0.728360 0.728360 0.181156 Li\n0.437384 0.948468 0.902646 Li\n0.948468 0.437384 0.902646 Li\n0.672521 0.672521 0.576351 Li\n0.348744 0.909259 0.264653 Li\n0.909259 0.348744 0.264653 Li\n0.129983 0.129983 0.727674 Li\n0.777248 0.353302 0.611253 Li\n0.353302 0.777248 0.611253 Li\n0.507756 0.507756 0.239164 Li\n0.963477 0.963477 0.630610 Co\n0.036523 0.036523 0.369390 Co\n0.398294 0.398294 0.013594 Si\n0.779571 0.779571 0.634839 Si\n0.216770 0.216770 0.375428 Si\n0.598337 0.598337 0.995184 Si\n0.448136 0.448136 0.108926 O\n0.905831 0.905831 0.556720 O\n0.402898 0.402898 0.690039 O\n0.154099 0.585435 0.130832 O\n0.585435 0.154099 0.130832 O\n0.030333 0.579435 0.724195 O\n0.579435 0.030333 0.724195 O\n0.785091 0.785091 0.313825 O\n0.270242 0.270242 0.225836 O\n0.726560 0.726560 0.784028 O\n0.211440 0.211440 0.695745 O\n0.969831 0.413703 0.285625 O\n0.413703 0.969831 0.285625 O\n0.414070 0.840283 0.880730 O\n0.845901 0.414565 0.869168 O\n0.593406 0.593406 0.319353 O\n0.094169 0.094169 0.443280 O\n0.548412 0.548412 0.899068 O\n0.250806 0.745092 0.504411 O\n0.745092 0.250806 0.504411 O\n",
"nsites": 46,
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"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.4093714928391683,
"density_atomic": 0.0968685834583787,
"volume": 474.8701628300853,
"volume_molar": 6.216815137580203,
"formula_full": "Li20 Co2 Si4 O20",
"formula_reduced": "Li10Co(SiO5)2",
"formula_anonymous": "AB2C10D10",
"energy": -284.55796487000003,
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"band_gap": 2.0015,
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{
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"structure_string": "Li1 La4 Ga2 Fe2 O12\n1.0\n-5.892265 -0.005923 -0.066396\n-0.068689 -0.014585 -5.673445\n-0.007767 -7.855733 -0.020166\nLi La Ga Fe O\n1 4 2 2 12\ndirect\n0.313367 0.120518 0.763458 Li\n0.468334 0.528107 0.748292 La\n0.906648 0.012441 0.754187 La\n0.562547 0.512286 0.245261 La\n0.057028 0.986624 0.245198 La\n0.010928 0.500681 0.998366 Ga\n0.508007 0.002719 0.485104 Ga\n0.010267 0.500075 0.500384 Fe\n0.507239 0.996216 0.017248 Fe\n0.527926 0.916305 0.736462 O\n0.029376 0.594923 0.747432 O\n0.467222 0.103391 0.259815 O\n0.978124 0.409247 0.252209 O\n0.704177 0.293261 0.549039 O\n0.174978 0.200599 0.957377 O\n0.302179 0.693638 0.039993 O\n0.791618 0.793804 0.451506 O\n0.298588 0.711034 0.449440 O\n0.813419 0.782471 0.042235 O\n0.693647 0.302707 0.950310 O\n0.207713 0.205623 0.556683 O\n",
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"elements": [
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],
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"volume": 262.5749602421852,
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"formula_full": "Li1 La4 Ga2 Fe2 O12",
"formula_reduced": "LiLa4Ga2(FeO6)2",
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{
"id": "mp-1288751",
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"structure_string": "Sr2 La2 V2 Fe2 O12\n1.0\n-3.959352 0.023604 -3.913823\n0.026161 -3.903628 -3.917434\n-3.963932 -7.828875 3.966219\nSr La V Fe O\n2 2 2 2 12\ndirect\n0.378093 0.252265 0.124080 Sr\n0.875708 0.244761 0.628754 Sr\n0.125197 0.754724 0.369172 La\n0.621882 0.763405 0.872658 La\n0.754130 0.496770 0.252429 V\n0.246957 0.504561 0.749028 V\n0.499625 0.002619 0.498181 Fe\n0.000227 0.000996 0.001198 Fe\n0.673499 0.188823 0.361565 O\n0.167015 0.212966 0.861359 O\n0.653674 0.675633 0.399986 O\n0.152000 0.699686 0.900237 O\n0.143471 0.216734 0.353826 O\n0.639475 0.227790 0.856815 O\n0.851464 0.790574 0.144110 O\n0.342972 0.777166 0.640595 O\n0.838059 0.336551 0.092264 O\n0.335371 0.322157 0.588811 O\n0.354551 0.770511 0.150629 O\n0.846634 0.761310 0.654304 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Sr2 La2 V2 Fe2 O12",
"formula_reduced": "SrLaVFeO6",
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"spacegroup": 1
},
{
"id": "mp-1069726",
"created_at": "2022-09-04T14:46:01.998022Z",
"structure_string": "Pd1 N2 Cl2\n1.0\n3.780147 0.000000 0.000000\n-0.317453 4.465966 0.000000\n-1.453914 -0.214387 7.155475\nPd N Cl\n1 2 2\ndirect\n0.971350 0.008985 0.975831 Pd\n0.073767 0.765769 0.199494 N\n0.994775 0.746142 0.765918 N\n0.779105 0.397033 0.741389 Cl\n0.069004 0.083072 0.327369 Cl\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Cl-N-Pd",
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"density_atomic": 0.04139114443409878,
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"formula_full": "Pd1 N2 Cl2",
"formula_reduced": "Pd(NCl)2",
"formula_anonymous": "AB2C2",
"energy": -22.00813564,
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{
"id": "mp-534982",
"created_at": "2022-09-04T14:46:02.019223Z",
"structure_string": "Al13 Si5 H14 Cl1 O34 F4\n1.0\n9.873647 0.000000 0.000000\n4.914669 8.584817 0.000000\n4.886615 2.796800 8.133117\nAl Si H Cl O F\n13 5 14 1 34 4\ndirect\n0.233475 0.601038 0.228235 Al\n0.593697 0.234783 0.236853 Al\n0.935436 0.245774 0.231187 Al\n0.227290 0.939743 0.233535 Al\n0.233668 0.228162 0.600187 Al\n0.939250 0.599862 0.213289 Al\n0.597007 0.939787 0.230187 Al\n0.232617 0.236344 0.936938 Al\n0.940417 0.215916 0.606662 Al\n0.233361 0.934961 0.595825 Al\n0.594145 0.231383 0.938296 Al\n0.234494 0.593233 0.934077 Al\n0.247033 0.252974 0.248275 Al\n0.886512 0.886580 0.342328 Si\n0.751038 0.745148 0.746812 Si\n0.343862 0.884193 0.885342 Si\n0.885798 0.339304 0.888141 Si\n0.884380 0.882205 0.882342 Si\n0.650703 0.355871 0.345070 H\n0.353597 0.650839 0.347859 H\n0.654108 0.650583 0.320081 H\n0.352051 0.346474 0.650923 H\n0.650884 0.326079 0.651361 H\n0.337262 0.646876 0.646835 H\n0.988881 0.486785 0.483935 H\n0.487968 0.063582 0.488318 H\n0.797277 0.529551 0.528313 H\n0.525752 0.811719 0.521124 H\n0.507470 0.065904 0.913133 H\n0.056767 0.466583 0.008237 H\n0.527457 0.521812 0.818900 H\n0.497183 0.496102 0.067890 H\n0.500717 0.499946 0.499413 Cl\n0.999632 0.726598 0.273941 O\n0.726202 0.998976 0.275241 O\n0.996915 0.999047 0.282968 O\n0.275170 0.996551 0.726986 O\n0.999143 0.271148 0.727597 O\n0.813560 0.808848 0.545857 O\n0.548194 0.812722 0.811502 O\n0.724391 0.275445 0.999137 O\n0.279203 0.724584 0.996302 O\n0.813703 0.543388 0.811768 O\n0.815912 0.813827 0.815065 O\n0.999644 0.271917 0.999393 O\n0.281771 0.995647 0.998531 O\n0.453711 0.455874 0.187880 O\n0.999079 0.992699 0.722806 O\n0.450085 0.184113 0.455509 O\n0.721320 0.275479 0.285291 O\n0.274946 0.721232 0.286052 O\n0.001396 0.730371 0.992328 O\n0.723719 0.995697 0.995702 O\n0.916081 0.450404 0.187205 O\n0.273033 0.285749 0.719797 O\n0.719267 0.719750 0.283219 O\n0.457299 0.904112 0.456317 O\n0.906715 0.466790 0.470023 O\n0.283413 0.717615 0.715976 O\n0.721388 0.283430 0.717498 O\n0.457531 0.182974 0.899950 O\n0.174346 0.450424 0.923787 O\n0.177149 0.167274 0.180058 O\n0.457400 0.455198 0.899737 O\n0.472865 0.172954 0.174533 O\n0.176209 0.476556 0.178805 O\n0.170378 0.175774 0.475154 O\n0.179417 0.453330 0.455428 F\n0.451838 0.901992 0.193099 F\n0.193712 0.906145 0.450362 F\n0.902706 0.195269 0.457297 F\n",
"nsites": 71,
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"elements": [
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],
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"density": 2.7958426832866032,
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"volume": 689.3910774628888,
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"formula_full": "Al13 Si5 H14 Cl1 O34 F4",
"formula_reduced": "Al13Si5H14Cl(O17F2)2",
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"energy": -497.09604773000007,
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"spacegroup": 1
},
{
"id": "mp-1178065",
"created_at": "2022-09-04T14:46:02.120134Z",
"structure_string": "Li19 Mn4 P8 O35 F1\n1.0\n6.781540 0.000000 0.000000\n3.375151 10.099027 0.000000\n3.390113 0.291457 10.227560\nLi Mn P O F\n19 4 8 35 1\ndirect\n0.758035 0.245542 0.238827 Li\n0.258116 0.244915 0.238360 Li\n0.368910 0.488442 0.255471 Li\n0.887663 0.266060 0.485812 Li\n0.873731 0.743559 0.007329 Li\n0.363268 0.013515 0.760585 Li\n0.002320 0.734221 0.259610 Li\n0.504330 0.727381 0.265902 Li\n0.997664 0.265562 0.737788 Li\n0.499029 0.272274 0.731939 Li\n0.499777 0.499344 0.500237 Li\n0.133655 0.990577 0.244180 Li\n0.625507 0.254444 0.992774 Li\n0.648959 0.727217 0.512625 Li\n0.113324 0.509771 0.743375 Li\n0.239452 0.752509 0.763638 Li\n0.743906 0.753507 0.764575 Li\n0.997256 0.999240 0.000348 Li\n0.503115 0.999286 0.000370 Li\n0.238542 0.003939 0.498323 Mn\n0.248002 0.499733 0.000792 Mn\n0.764687 0.999498 0.496384 Mn\n0.749961 0.498643 0.997766 Mn\n0.856124 0.502837 0.276940 P\n0.364993 0.274621 0.501608 P\n0.358645 0.777873 0.003838 P\n0.860305 0.002922 0.778115 P\n0.643380 0.994446 0.219263 P\n0.141393 0.220844 0.995089 P\n0.637631 0.496117 0.721032 P\n0.142165 0.723651 0.498270 P\n0.162206 0.093088 0.081624 O\n0.662990 0.082449 0.093240 O\n0.894109 0.295810 0.030447 O\n0.273860 0.297200 0.033587 O\n0.397039 0.032809 0.296035 O\n0.779420 0.029384 0.295307 O\n0.493739 0.446807 0.061905 O\n0.996392 0.066930 0.440963 O\n0.916946 0.350808 0.309912 O\n0.421884 0.309179 0.352815 O\n0.574229 0.185401 0.538499 O\n0.189758 0.196657 0.541683 O\n0.066703 0.543469 0.203454 O\n0.695882 0.538065 0.191703 O\n0.271067 0.807149 0.152743 O\n0.768555 0.153415 0.807313 O\n0.730122 0.590885 0.395814 O\n0.281609 0.392227 0.591299 O\n0.718673 0.408279 0.602000 O\n0.269014 0.606991 0.407882 O\n0.731773 0.843697 0.190269 O\n0.231920 0.192161 0.845854 O\n0.296916 0.815339 0.462766 O\n0.929057 0.801251 0.458930 O\n0.427623 0.460736 0.806655 O\n0.814730 0.456114 0.794792 O\n0.578981 0.648449 0.687961 O\n0.086050 0.688273 0.646692 O\n0.004043 0.551721 0.936651 O\n0.605628 0.701351 0.965123 O\n0.728867 0.964718 0.700095 O\n0.108288 0.968185 0.702961 O\n0.221559 0.702837 0.968256 O\n0.840829 0.913724 0.903254 O\n0.339336 0.905178 0.916465 O\n0.508837 0.934287 0.551400 F\n",
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"formula_full": "Li19 Mn4 P8 O35 F1",
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}
]
}