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=-nsites&page=1723",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=1721",
"results": [
{
"id": "mp-760263",
"created_at": "2022-09-04T14:47:13.124949Z",
"structure_string": "Na8 Fe7 P8 O32\n1.0\n6.326286 5.044890 0.000000\n-6.326286 5.044890 0.000000\n0.000000 4.957291 10.401733\nNa Fe P O\n8 7 8 32\ndirect\n0.757409 0.511294 0.484447 Na\n0.511294 0.757409 0.484447 Na\n0.248565 0.996737 0.502672 Na\n0.996737 0.248565 0.502672 Na\n0.237770 0.995419 0.002560 Na\n0.995419 0.237770 0.002560 Na\n0.509577 0.748878 0.005614 Na\n0.748878 0.509577 0.005614 Na\n0.264455 0.264455 0.216907 Fe\n0.226816 0.726681 0.286398 Fe\n0.726681 0.226816 0.286398 Fe\n0.275534 0.275534 0.713126 Fe\n0.775941 0.775941 0.712539 Fe\n0.243796 0.743983 0.783702 Fe\n0.743983 0.243796 0.783702 Fe\n0.526250 0.038995 0.112017 P\n0.038995 0.526250 0.112017 P\n0.907623 0.907623 0.391362 P\n0.393836 0.393836 0.399775 P\n0.104548 0.601692 0.605545 P\n0.601692 0.104548 0.605545 P\n0.962945 0.962945 0.886537 P\n0.461456 0.461456 0.891331 P\n0.442685 0.442685 0.032931 O\n0.939872 0.939872 0.025348 O\n0.678126 0.177223 0.128130 O\n0.177223 0.678126 0.128130 O\n0.492941 0.835710 0.189263 O\n0.333052 0.051472 0.172770 O\n0.835710 0.492941 0.189263 O\n0.051472 0.333052 0.172770 O\n0.267932 0.467890 0.326052 O\n0.467890 0.267932 0.326052 O\n0.988347 0.781978 0.326460 O\n0.781978 0.988347 0.326460 O\n0.540369 0.540369 0.402691 O\n0.061084 0.061084 0.390212 O\n0.720289 0.225088 0.460531 O\n0.225088 0.720289 0.460531 O\n0.262823 0.262823 0.536132 O\n0.782809 0.782809 0.531655 O\n0.451349 0.948157 0.608303 O\n0.948157 0.451349 0.608303 O\n0.535657 0.234022 0.672179 O\n0.042920 0.732668 0.672179 O\n0.234022 0.535657 0.672179 O\n0.732668 0.042920 0.672179 O\n0.963786 0.160244 0.814283 O\n0.160244 0.963786 0.814283 O\n0.658091 0.461198 0.823419 O\n0.461198 0.658091 0.823419 O\n0.312442 0.312442 0.884642 O\n0.814427 0.814427 0.875554 O\n0.562310 0.062820 0.969259 O\n0.062820 0.562310 0.969259 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Na",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P",
"density": 3.337838468884594,
"density_atomic": 0.08283740187513815,
"volume": 663.9512919888795,
"volume_molar": 7.269832978437987,
"formula_full": "Na8 Fe7 P8 O32",
"formula_reduced": "Na8Fe7(PO4)8",
"formula_anonymous": "A7B8C8D32",
"energy": -390.96670027,
"energy_per_atom": -7.1084854594545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.19070027,
"band_gap": 0.5495999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.7698741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.342000Z",
"spacegroup": 8
},
{
"id": "mp-1182935",
"created_at": "2022-09-04T14:47:11.188842Z",
"structure_string": "Al6 Cu1 P4 H16 O28\n1.0\n7.634773 0.066394 2.474555\n2.604481 6.588696 2.861033\n-0.421372 -0.105223 10.709080\nAl Cu P H O\n6 1 4 16 28\ndirect\n0.756153 0.788410 0.236215 Al\n0.243847 0.211590 0.763785 Al\n0.177121 0.829419 0.756099 Al\n0.822879 0.170581 0.243901 Al\n0.775449 0.475296 0.821407 Al\n0.224551 0.524704 0.178593 Al\n0.000000 0.000000 0.000000 Cu\n0.585204 0.629920 0.077952 P\n0.414796 0.370080 0.922048 P\n0.070662 0.643581 0.599757 P\n0.929338 0.356419 0.400243 P\n0.286339 0.828676 0.271188 H\n0.713661 0.171324 0.728812 H\n0.882578 0.837192 0.900577 H\n0.117422 0.162808 0.099423 H\n0.394301 0.891664 0.441464 H\n0.605699 0.108336 0.558536 H\n0.536120 0.766748 0.676733 H\n0.463880 0.233252 0.323267 H\n0.910433 0.812416 0.423105 H\n0.089567 0.187584 0.576895 H\n0.965855 0.432830 0.105684 H\n0.034145 0.567170 0.894316 H\n0.958992 0.537396 0.092880 H\n0.041008 0.462604 0.907120 H\n0.674896 0.625625 0.579710 H\n0.325104 0.374375 0.420290 H\n0.895358 0.646217 0.698878 O\n0.104642 0.353783 0.301122 O\n0.031878 0.704848 0.449602 O\n0.968122 0.295152 0.550398 O\n0.660216 0.649519 0.926430 O\n0.339784 0.350481 0.073570 O\n0.957621 0.919242 0.861066 O\n0.042379 0.080758 0.138934 O\n0.722210 0.993353 0.295726 O\n0.277790 0.006647 0.704274 O\n0.636635 0.253186 0.655010 O\n0.363365 0.746814 0.344990 O\n0.775020 0.572684 0.383001 O\n0.224980 0.427316 0.616999 O\n0.636660 0.773000 0.120347 O\n0.363340 0.227000 0.879654 O\n0.999367 0.741888 0.145420 O\n0.000633 0.258112 0.854580 O\n0.437208 0.888506 0.347131 O\n0.562792 0.111494 0.652869 O\n0.317564 0.593260 0.845780 O\n0.682436 0.406740 0.154220 O\n0.609886 0.624806 0.671665 O\n0.390114 0.375194 0.328335 O\n0.141030 0.794773 0.611238 O\n0.858970 0.205227 0.388762 O\n0.370199 0.684216 0.103618 O\n0.629801 0.315784 0.896382 O\n",
"nsites": 55,
"nelements": 5,
"elements": [
"Al",
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Al-Cu-H-O-P",
"density": 2.4772606053919795,
"density_atomic": 0.10086941135598476,
"volume": 545.2594524012433,
"volume_molar": 5.970234860146923,
"formula_full": "Al6 Cu1 P4 H16 O28",
"formula_reduced": "Al6CuP4(H4O7)4",
"formula_anonymous": "AB4C6D16E28",
"energy": -349.81979109,
"energy_per_atom": -6.360359838000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.58379109,
"band_gap": 1.1084,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9952231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.214000Z",
"spacegroup": 2
},
{
"id": "mp-1227454",
"created_at": "2022-09-04T14:45:28.235449Z",
"structure_string": "Ca6 P19 Rh30\n1.0\n7.838988 -13.577525 0.000000\n7.838988 13.577525 0.000000\n0.000000 0.000000 3.832162\nCa P Rh\n6 19 30\ndirect\n0.429712 0.369536 0.250160 Ca\n0.939824 0.570288 0.250160 Ca\n0.630464 0.060176 0.250160 Ca\n0.237125 0.963422 0.750111 Ca\n0.726297 0.762875 0.750111 Ca\n0.036578 0.273703 0.750111 Ca\n0.589963 0.782387 0.246454 P\n0.192424 0.410037 0.246454 P\n0.217613 0.807576 0.246454 P\n0.076986 0.550126 0.752291 P\n0.473139 0.923014 0.752291 P\n0.449874 0.526861 0.752291 P\n0.704304 0.604635 0.249244 P\n0.900331 0.295696 0.249244 P\n0.395365 0.099669 0.249244 P\n0.962449 0.728872 0.750398 P\n0.766423 0.037551 0.750398 P\n0.271128 0.233577 0.750398 P\n0.102516 0.984171 0.250471 P\n0.881655 0.897484 0.250471 P\n0.015829 0.118345 0.250471 P\n0.564538 0.349351 0.749434 P\n0.784813 0.435462 0.749434 P\n0.650649 0.215187 0.749434 P\n0.333333 0.666667 0.420722 P\n0.562249 0.618527 0.246297 Rh\n0.056279 0.437751 0.246297 Rh\n0.381473 0.943721 0.246297 Rh\n0.103326 0.714433 0.752608 Rh\n0.611107 0.896674 0.752608 Rh\n0.285567 0.388893 0.752608 Rh\n0.556646 0.237929 0.249545 Rh\n0.681283 0.443354 0.249545 Rh\n0.762071 0.318717 0.249545 Rh\n0.109219 0.094303 0.750987 Rh\n0.985084 0.890781 0.750987 Rh\n0.905697 0.014916 0.750987 Rh\n0.356886 0.537540 0.251560 Rh\n0.180654 0.643114 0.251560 Rh\n0.462460 0.819346 0.251560 Rh\n0.310050 0.790616 0.742903 Rh\n0.480566 0.689950 0.742903 Rh\n0.209384 0.519434 0.742903 Rh\n0.749110 0.926418 0.250237 Rh\n0.177308 0.250890 0.250237 Rh\n0.073582 0.822692 0.250237 Rh\n0.917443 0.406857 0.749585 Rh\n0.489415 0.082557 0.749585 Rh\n0.593143 0.510585 0.749585 Rh\n0.259139 0.127374 0.251214 Rh\n0.868235 0.740861 0.251214 Rh\n0.872626 0.131765 0.251214 Rh\n0.407858 0.206997 0.748591 Rh\n0.799139 0.592142 0.748591 Rh\n0.793003 0.200861 0.748591 Rh\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Ca",
"P",
"Rh"
],
"chemical_system": "Ca-P-Rh",
"density": 7.971723519715902,
"density_atomic": 0.06742302334610244,
"volume": 815.7450863285771,
"volume_molar": 8.931875880270987,
"formula_full": "Ca6 P19 Rh30",
"formula_reduced": "Ca6P19Rh30",
"formula_anonymous": "A6B19C30",
"energy": -384.1705119,
"energy_per_atom": -6.984918398181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.1705119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4213332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.585000Z",
"spacegroup": 143
},
{
"id": "mp-758138",
"created_at": "2022-09-04T14:43:02.106029Z",
"structure_string": "La16 Cu8 O31\n1.0\n7.052469 0.000000 0.000000\n-0.028787 11.154091 0.000000\n-2.899640 -5.565496 9.999695\nLa Cu O\n16 8 31\ndirect\n0.456109 0.580082 0.179249 La\n0.044174 0.165724 0.319890 La\n0.456750 0.085337 0.180027 La\n0.796259 0.779385 0.073956 La\n0.043230 0.666424 0.319104 La\n0.807094 0.283934 0.088793 La\n0.287879 0.524452 0.564179 La\n0.708793 0.479145 0.439430 La\n0.700466 0.972254 0.427918 La\n0.279914 0.016223 0.550519 La\n0.549775 0.425437 0.816416 La\n0.202630 0.729135 0.932386 La\n0.554672 0.893178 0.814333 La\n0.182163 0.229446 0.936192 La\n0.962301 0.328312 0.680669 La\n0.964459 0.836800 0.679585 La\n0.995216 0.001525 0.001525 Cu\n0.994098 0.501308 0.001814 Cu\n0.257124 0.872762 0.245450 Cu\n0.259372 0.374332 0.249699 Cu\n0.500650 0.249302 0.500473 Cu\n0.499493 0.750280 0.499961 Cu\n0.734308 0.126497 0.754089 Cu\n0.760536 0.621755 0.747157 Cu\n0.139707 0.185303 0.120835 O\n0.146339 0.683443 0.117098 O\n0.112480 0.939219 0.128401 O\n0.113893 0.438296 0.128226 O\n0.513811 0.343110 0.132790 O\n0.723382 0.584828 0.100205 O\n0.723459 0.079399 0.100636 O\n0.538551 0.862883 0.160208 O\n0.360965 0.064319 0.377640 O\n0.363299 0.564173 0.378369 O\n0.391940 0.808504 0.367606 O\n0.394993 0.309878 0.370090 O\n0.050588 0.110041 0.673248 O\n0.028389 0.611230 0.650931 O\n0.209738 0.330025 0.589017 O\n0.785068 0.672784 0.407657 O\n0.790078 0.170172 0.413177 O\n0.214336 0.824078 0.587626 O\n0.957201 0.389025 0.336921 O\n0.973797 0.896201 0.351440 O\n0.595242 0.191376 0.635252 O\n0.607864 0.686765 0.629121 O\n0.624615 0.937979 0.626060 O\n0.641735 0.433468 0.620664 O\n0.291736 0.402649 0.896930 O\n0.286664 0.932834 0.898630 O\n0.466756 0.653304 0.846118 O\n0.849313 0.314942 0.887341 O\n0.897966 0.556664 0.867030 O\n0.865973 0.813013 0.879826 O\n0.867277 0.064114 0.876556 O\n",
"nsites": 55,
"nelements": 3,
"elements": [
"La",
"Cu",
"O"
],
"chemical_system": "Cu-La-O",
"density": 6.811832993534945,
"density_atomic": 0.06991986265042092,
"volume": 786.6148175230848,
"volume_molar": 8.612918463683146,
"formula_full": "La16 Cu8 O31",
"formula_reduced": "La16Cu8O31",
"formula_anonymous": "A8B16C31",
"energy": -428.01541865,
"energy_per_atom": -7.782098520909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.71841865,
"band_gap": 0.2460999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.822000Z",
"spacegroup": 1
},
{
"id": "mp-780389",
"created_at": "2022-09-04T14:45:15.838569Z",
"structure_string": "Li5 Mn10 B10 O30\n1.0\n-5.791273 0.000000 0.000000\n2.209414 8.890936 0.000000\n-0.420873 -3.171170 -12.034569\nLi Mn B O\n5 10 10 30\ndirect\n0.035885 0.661993 0.708306 Li\n0.168712 0.944469 0.500118 Li\n0.765489 0.745581 0.097939 Li\n0.557900 0.143978 0.898554 Li\n0.962526 0.343114 0.297087 Li\n0.166718 0.562410 0.913325 Mn\n0.247483 0.622037 0.497008 Mn\n0.033545 0.027940 0.289803 Mn\n0.560524 0.767260 0.314354 Mn\n0.354198 0.167388 0.109268 Mn\n0.630296 0.823266 0.885630 Mn\n0.441961 0.255677 0.696334 Mn\n0.961958 0.994130 0.714940 Mn\n0.748393 0.366920 0.506484 Mn\n0.842007 0.428029 0.095367 Mn\n0.039214 0.685171 0.291345 B\n0.161889 0.906577 0.904076 B\n0.432345 0.900301 0.690368 B\n0.226927 0.277843 0.484465 B\n0.372091 0.511496 0.110486 B\n0.640268 0.484760 0.895746 B\n0.775283 0.712588 0.517357 B\n0.563836 0.108987 0.305949 B\n0.832558 0.081739 0.085696 B\n0.962501 0.327739 0.711243 B\n0.020374 0.482456 0.754942 O\n0.204773 0.749158 0.381249 O\n0.997633 0.149068 0.176373 O\n0.330697 0.003149 0.656113 O\n0.124925 0.379810 0.446723 O\n0.288469 0.801460 0.920596 O\n0.100638 0.230924 0.731769 O\n0.166266 0.445783 0.041072 O\n0.355162 0.741878 0.650214 O\n0.159579 0.120020 0.443464 O\n0.451021 0.666106 0.151060 O\n0.237192 0.060996 0.945806 O\n0.605741 0.958602 0.778021 O\n0.398437 0.340833 0.569916 O\n0.525512 0.584937 0.866773 O\n0.499319 0.405566 0.125531 O\n0.574784 0.646746 0.444569 O\n0.357210 0.045344 0.237128 O\n0.776636 0.924538 0.041596 O\n0.577339 0.327062 0.849349 O\n0.853442 0.867297 0.555779 O\n0.642982 0.264324 0.345264 O\n0.815891 0.548892 0.980824 O\n0.931447 0.782776 0.252501 O\n0.726166 0.181357 0.048637 O\n0.901743 0.609024 0.542579 O\n0.692908 0.005068 0.322958 O\n0.962240 0.840298 0.827711 O\n0.762474 0.256318 0.639361 O\n0.977958 0.526772 0.248796 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.141162444424886,
"density_atomic": 0.08875863734018442,
"volume": 619.6580034143832,
"volume_molar": 6.784850399312684,
"formula_full": "Li5 Mn10 B10 O30",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -450.24392625,
"energy_per_atom": -8.186253204545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.95392625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.1064801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.605000Z",
"spacegroup": 1
},
{
"id": "mp-1199099",
"created_at": "2022-09-04T14:42:51.099428Z",
"structure_string": "Cu3 P4 H24 C6 N2 O16\n1.0\n7.359763 0.139573 -1.820350\n-2.892184 7.229105 -2.539164\n-0.031221 -0.100297 10.277815\nCu P H C N O\n3 4 24 6 2 16\ndirect\n0.500000 0.500000 0.000000 Cu\n0.631527 0.919742 0.938110 Cu\n0.368473 0.080258 0.061890 Cu\n0.453970 0.113622 0.763957 P\n0.546030 0.886378 0.236043 P\n0.896680 0.727503 0.865039 P\n0.103320 0.272497 0.134961 P\n0.774596 0.552953 0.230952 H\n0.225404 0.447047 0.769048 H\n0.762162 0.370136 0.099144 H\n0.237838 0.629864 0.900856 H\n0.030747 0.783223 0.445721 H\n0.969253 0.216777 0.554279 H\n0.839995 0.822818 0.389428 H\n0.160005 0.177182 0.610572 H\n0.697038 0.443986 0.784113 H\n0.302962 0.556014 0.215887 H\n0.792486 0.163757 0.790864 H\n0.207514 0.836243 0.209136 H\n0.637432 0.028327 0.603081 H\n0.362568 0.971673 0.396919 H\n0.854588 0.787558 0.641581 H\n0.145412 0.212442 0.358419 H\n0.967060 0.993353 0.806429 H\n0.032940 0.006647 0.193571 H\n0.517711 0.699293 0.520406 H\n0.482289 0.300707 0.479594 H\n0.500655 0.596614 0.649397 H\n0.499345 0.403386 0.350603 H\n0.360335 0.736613 0.622877 H\n0.639665 0.263387 0.377123 H\n0.655049 0.050620 0.717666 C\n0.344951 0.949380 0.282334 C\n0.851119 0.856875 0.751449 C\n0.148881 0.143125 0.248551 C\n0.498908 0.717704 0.626332 C\n0.501092 0.282296 0.373668 C\n0.661752 0.882537 0.741554 N\n0.338248 0.117463 0.258446 N\n0.442901 0.040218 0.886341 O\n0.557099 0.959782 0.113659 O\n0.685140 0.445205 0.135279 O\n0.314860 0.554795 0.864721 O\n0.890676 0.722001 0.391879 O\n0.109324 0.277999 0.608121 O\n0.268768 0.023920 0.631336 O\n0.731232 0.976080 0.368664 O\n0.529323 0.328015 0.829071 O\n0.470677 0.671985 0.170929 O\n0.781435 0.766191 0.969208 O\n0.218565 0.233809 0.030792 O\n0.113389 0.780969 0.937903 O\n0.886611 0.219031 0.062097 O\n0.802835 0.514561 0.757685 O\n0.197165 0.485439 0.242315 O\n",
"nsites": 55,
"nelements": 6,
"elements": [
"Cu",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-P",
"density": 2.104680849299869,
"density_atomic": 0.10033334172851929,
"volume": 548.1727116078553,
"volume_molar": 6.002133145624346,
"formula_full": "Cu3 P4 H24 C6 N2 O16",
"formula_reduced": "Cu3P4H24C6(NO8)2",
"formula_anonymous": "A2B3C4D6E16F24",
"energy": -324.37088961,
"energy_per_atom": -5.897652538363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.65688961,
"band_gap": 0.8172,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0061369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.020000Z",
"spacegroup": 2
},
{
"id": "mp-1179557",
"created_at": "2022-09-04T14:39:16.469002Z",
"structure_string": "Sm2 Mo8 O45\n1.0\n-9.318503 0.000000 0.000000\n-0.018434 -10.387600 0.000000\n3.950698 0.770160 10.019508\nSm Mo O\n2 8 45\ndirect\n0.637921 0.198368 0.790997 Sm\n0.362079 0.801632 0.209003 Sm\n0.188039 0.255691 0.664904 Mo\n0.811961 0.744309 0.335096 Mo\n0.365304 0.342135 0.464431 Mo\n0.634696 0.657865 0.535569 Mo\n0.951625 0.445591 0.752293 Mo\n0.048375 0.554409 0.247707 Mo\n0.180002 0.584571 0.594304 Mo\n0.819998 0.415429 0.405696 Mo\n0.452852 0.980382 0.591734 O\n0.547148 0.019618 0.408266 O\n0.771413 0.006647 0.845820 O\n0.228587 0.993353 0.154180 O\n0.640641 0.018885 0.523168 O\n0.359359 0.981115 0.476832 O\n0.636432 0.121749 0.029579 O\n0.363568 0.878251 0.970421 O\n0.698107 0.392958 0.943314 O\n0.301893 0.607042 0.056686 O\n0.593592 0.485875 0.926152 O\n0.406408 0.514125 0.073848 O\n0.379903 0.203303 0.762554 O\n0.620097 0.796697 0.237446 O\n0.524810 0.261541 0.583094 O\n0.475190 0.738459 0.416906 O\n0.833228 0.310856 0.764505 O\n0.166772 0.689144 0.235495 O\n0.070403 0.122547 0.642887 O\n0.929597 0.877453 0.357113 O\n0.144327 0.357271 0.808827 O\n0.855673 0.642729 0.191173 O\n0.210947 0.239372 0.491233 O\n0.789053 0.760628 0.508767 O\n0.311508 0.447769 0.654738 O\n0.688492 0.552231 0.345262 O\n0.355471 0.277603 0.311022 O\n0.644529 0.722397 0.688978 O\n0.500000 0.500000 0.500000 O\n0.948934 0.551582 0.879792 O\n0.051066 0.448418 0.120208 O\n0.003382 0.383202 0.564767 O\n0.996618 0.616798 0.435233 O\n0.092331 0.604190 0.717918 O\n0.907669 0.395810 0.282082 O\n0.212307 0.492236 0.407165 O\n0.787693 0.507764 0.592835 O\n0.295067 0.721171 0.624085 O\n0.704933 0.278829 0.375915 O\n0.647513 0.599688 0.952124 O\n0.352487 0.400312 0.047876 O\n0.110742 0.867028 0.864393 O\n0.889258 0.132972 0.135607 O\n0.242040 0.897383 0.863336 O\n0.757960 0.102617 0.136664 O\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Sm",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sm",
"density": 3.0616855311831705,
"density_atomic": 0.05670938350692391,
"volume": 969.8571311974287,
"volume_molar": 10.619302111201279,
"formula_full": "Sm2 Mo8 O45",
"formula_reduced": "Sm2Mo8O45",
"formula_anonymous": "A2B8C45",
"energy": -368.73498182,
"energy_per_atom": -6.704272396727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.11898182,
"band_gap": 0.0146999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8643603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.053000Z",
"spacegroup": 2
},
{
"id": "mp-1350717",
"created_at": "2022-09-04T14:42:23.166355Z",
"structure_string": "Zn3 Cu10 Te6 O36\n1.0\n8.475694 -0.009217 0.684799\n4.038199 7.398168 0.765660\n0.304583 0.292503 10.464867\nZn Cu Te O\n3 10 6 36\ndirect\n0.854375 0.556894 0.315580 Zn\n0.433434 0.526103 0.778767 Zn\n0.141288 0.818972 0.279175 Zn\n0.793404 0.526979 0.985699 Cu\n0.132952 0.188106 0.495436 Cu\n0.336052 0.355227 0.292494 Cu\n0.968451 0.724110 0.795783 Cu\n0.649333 0.676484 0.704482 Cu\n0.967986 0.035716 0.000211 Cu\n0.641032 0.357381 0.500983 Cu\n0.282458 0.042878 0.203795 Cu\n0.807961 0.872823 0.515267 Cu\n0.478898 0.191562 0.009325 Cu\n0.448791 0.867334 0.951288 Te\n0.799440 0.197231 0.247970 Te\n0.812256 0.187842 0.749731 Te\n0.469925 0.848760 0.455896 Te\n0.159112 0.517346 0.550665 Te\n0.131953 0.545357 0.046708 Te\n0.412571 0.098223 0.870685 O\n0.705846 0.442199 0.804324 O\n0.568144 0.611864 0.558295 O\n0.733944 0.114178 0.423488 O\n0.564955 0.266408 0.191741 O\n0.889153 0.261078 0.576151 O\n0.387193 0.791377 0.311583 O\n0.028207 0.110652 0.836547 O\n0.578878 0.290219 0.671118 O\n0.081690 0.425325 0.407681 O\n0.556647 0.635627 0.053969 O\n0.516569 0.967048 0.093174 O\n0.877328 0.951618 0.695053 O\n0.706071 0.740104 0.867492 O\n0.365598 0.440880 0.948549 O\n0.219111 0.600804 0.187245 O\n0.049007 0.753659 0.447351 O\n0.259204 0.292512 0.136495 O\n0.382192 0.439872 0.442454 O\n0.245636 0.945017 0.558245 O\n0.698283 0.798653 0.368008 O\n0.903681 0.653717 0.636126 O\n0.906166 0.965328 0.171393 O\n0.394052 0.783761 0.807572 O\n0.046633 0.777355 0.942888 O\n0.729206 0.124796 0.926521 O\n0.027152 0.491477 0.905345 O\n0.217773 0.607449 0.684403 O\n0.049644 0.102336 0.306627 O\n0.348179 0.104986 0.369959 O\n0.197963 0.290090 0.633571 O\n0.870886 0.285715 0.078673 O\n0.720032 0.419052 0.332638 O\n0.578980 0.909879 0.592827 O\n0.220510 0.952385 0.057799 O\n0.907398 0.589891 0.133529 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-O-Te-Zn",
"density": 5.518449945744107,
"density_atomic": 0.08410424837653731,
"volume": 653.9503183449581,
"volume_molar": 7.1603288493093595,
"formula_full": "Zn3 Cu10 Te6 O36",
"formula_reduced": "Zn3Cu10(TeO6)6",
"formula_anonymous": "A3B6C10D36",
"energy": -303.18534565000004,
"energy_per_atom": -5.512460830000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.45334565,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.335000Z",
"spacegroup": 1
},
{
"id": "mp-706670",
"created_at": "2022-09-04T14:42:39.683425Z",
"structure_string": "Al1 Cu1 H28 S2 Cl1 O22\n1.0\n6.262277 0.000000 0.000000\n0.513058 6.289028 0.000000\n0.287925 1.728447 13.306905\nAl Cu H S Cl O\n1 1 28 2 1 22\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Cu\n0.649789 0.721149 0.130699 H\n0.350211 0.278851 0.869301 H\n0.577723 0.495753 0.191113 H\n0.422277 0.504247 0.808887 H\n0.530235 0.123293 0.102578 H\n0.469765 0.876707 0.897422 H\n0.272649 0.202514 0.092924 H\n0.727351 0.797486 0.907076 H\n0.176033 0.692244 0.086859 H\n0.823967 0.307756 0.913141 H\n0.872799 0.297730 0.031946 H\n0.127201 0.702270 0.968054 H\n0.650081 0.507719 0.388675 H\n0.349919 0.492281 0.611325 H\n0.634946 0.710329 0.456421 H\n0.365054 0.289671 0.543579 H\n0.785270 0.149981 0.529825 H\n0.214730 0.850019 0.470175 H\n0.005460 0.885129 0.400321 H\n0.994540 0.114871 0.599679 H\n0.043639 0.278562 0.315863 H\n0.956361 0.721438 0.684137 H\n0.080813 0.525656 0.283214 H\n0.919187 0.474344 0.716786 H\n0.391302 0.362464 0.317717 H\n0.608698 0.637536 0.682283 H\n0.623333 0.230320 0.311922 H\n0.376667 0.769680 0.688078 H\n0.932857 0.984645 0.189327 S\n0.067143 0.015355 0.810673 S\n0.500000 0.000000 0.500000 Cl\n0.907591 0.053883 0.291821 O\n0.092409 0.946117 0.708179 O\n0.716241 0.948816 0.152252 O\n0.283759 0.051184 0.847748 O\n0.023104 0.159045 0.118560 O\n0.976896 0.840955 0.881440 O\n0.076234 0.784515 0.193700 O\n0.923766 0.215485 0.806300 O\n0.597992 0.577870 0.122118 O\n0.402008 0.422130 0.877882 O\n0.421758 0.236284 0.070933 O\n0.578242 0.763716 0.929067 O\n0.220734 0.629365 0.024292 O\n0.779266 0.370635 0.975708 O\n0.714808 0.573924 0.443672 O\n0.285192 0.426076 0.556328 O\n0.071671 0.798679 0.460493 O\n0.928329 0.201321 0.539507 O\n0.124433 0.399006 0.331721 O\n0.875567 0.600994 0.668279 O\n0.548864 0.374838 0.302073 O\n0.451136 0.625162 0.697927 O\n",
"nsites": 55,
"nelements": 6,
"elements": [
"Al",
"Cu",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Cu-H-O-S",
"density": 1.807068354600658,
"density_atomic": 0.10494695226974451,
"volume": 524.0742947792694,
"volume_molar": 5.738271221560897,
"formula_full": "Al1 Cu1 H28 S2 Cl1 O22",
"formula_reduced": "AlCuH28S2ClO22",
"formula_anonymous": "ABCD2E22F28",
"energy": -301.50646553,
"energy_per_atom": -5.481935736909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.77846553,
"band_gap": 0.8976999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0294348,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.545000Z",
"spacegroup": 2
},
{
"id": "mp-26303",
"created_at": "2022-09-04T14:47:57.277378Z",
"structure_string": "Li6 Cu9 P8 O32\n1.0\n8.728102 0.000000 0.000000\n-2.243759 8.632796 0.000000\n-1.449384 -3.779891 8.116295\nLi Cu P O\n6 9 8 32\ndirect\n0.353539 0.090661 0.975574 Li\n0.646461 0.909339 0.024426 Li\n0.025439 0.724319 0.266014 Li\n0.320595 0.328864 0.356628 Li\n0.679405 0.671136 0.643372 Li\n0.974561 0.275681 0.733986 Li\n0.795833 0.273016 0.062359 Cu\n0.712585 0.876138 0.429090 Cu\n0.340327 0.695285 0.441673 Cu\n0.000000 0.500000 0.500000 Cu\n0.659673 0.304715 0.558327 Cu\n0.000000 0.000000 0.000000 Cu\n0.287415 0.123862 0.570910 Cu\n0.204167 0.726984 0.937641 Cu\n0.500000 0.500000 0.000000 Cu\n0.595184 0.052592 0.719353 P\n0.833149 0.624667 0.909415 P\n0.345813 0.566587 0.726553 P\n0.034141 0.884037 0.651321 P\n0.965859 0.115963 0.348679 P\n0.654187 0.433413 0.273447 P\n0.166851 0.375333 0.090585 P\n0.404816 0.947408 0.280647 P\n0.207524 0.210712 0.079862 O\n0.279290 0.816125 0.315573 O\n0.318834 0.954809 0.122416 O\n0.157095 0.173579 0.406135 O\n0.583750 0.255623 0.123259 O\n0.587819 0.565304 0.237373 O\n0.894526 0.933194 0.338166 O\n0.566247 0.910580 0.262876 O\n0.279716 0.477036 0.020289 O\n0.681166 0.045191 0.877584 O\n0.988177 0.323250 0.983442 O\n0.720284 0.522964 0.979711 O\n0.433753 0.089420 0.737124 O\n0.105474 0.066806 0.661834 O\n0.412181 0.434696 0.762627 O\n0.416250 0.744377 0.876741 O\n0.846924 0.478867 0.296289 O\n0.720710 0.183875 0.684427 O\n0.153076 0.521133 0.703711 O\n0.090815 0.890373 0.826619 O\n0.816168 0.524224 0.723202 O\n0.792476 0.789288 0.920138 O\n0.446373 0.126871 0.432144 O\n0.392747 0.569888 0.570451 O\n0.094704 0.748707 0.533329 O\n0.905296 0.251293 0.466671 O\n0.607253 0.430112 0.429549 O\n0.553627 0.873129 0.567856 O\n0.842905 0.826421 0.593865 O\n0.183832 0.475776 0.276798 O\n0.909185 0.109627 0.173381 O\n0.011823 0.676750 0.016558 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.729023952649568,
"density_atomic": 0.08993600134817986,
"volume": 611.5459790909761,
"volume_molar": 6.6960290314506805,
"formula_full": "Li6 Cu9 P8 O32",
"formula_reduced": "Li6Cu9(PO4)8",
"formula_anonymous": "A6B8C9D32",
"energy": -366.88418104,
"energy_per_atom": -6.6706214734545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.90018104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9899405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.974000Z",
"spacegroup": 2
},
{
"id": "mp-1218673",
"created_at": "2022-09-04T14:47:36.357992Z",
"structure_string": "Sr4 Zn51\n1.0\n14.310878 -4.362261 0.000000\n14.310878 4.362261 0.000000\n12.981168 0.000000 7.437730\nSr Zn\n4 51\ndirect\n0.875002 0.875002 0.875002 Sr\n0.375596 0.375596 0.375596 Sr\n0.124998 0.124998 0.124998 Sr\n0.624404 0.624404 0.624404 Sr\n0.718139 0.479766 0.081934 Zn\n0.219018 0.979041 0.580717 Zn\n0.400891 0.158826 0.039198 Zn\n0.900599 0.659750 0.539758 Zn\n0.281861 0.520234 0.918066 Zn\n0.780982 0.020959 0.419283 Zn\n0.599109 0.841174 0.960802 Zn\n0.099401 0.340250 0.460242 Zn\n0.822189 0.237427 0.469022 Zn\n0.331869 0.729775 0.967623 Zn\n0.295195 0.413797 0.645032 Zn\n0.789628 0.907608 0.151347 Zn\n0.704805 0.586203 0.354968 Zn\n0.210372 0.092392 0.848653 Zn\n0.177811 0.762573 0.530978 Zn\n0.668131 0.270225 0.032377 Zn\n0.158826 0.039198 0.400891 Zn\n0.659750 0.539758 0.900599 Zn\n0.479766 0.081934 0.718139 Zn\n0.979041 0.580717 0.219018 Zn\n0.841174 0.960802 0.599109 Zn\n0.340250 0.460242 0.099401 Zn\n0.520234 0.918066 0.281861 Zn\n0.020959 0.419283 0.780982 Zn\n0.413797 0.645032 0.295195 Zn\n0.907608 0.151347 0.789628 Zn\n0.237427 0.469022 0.822189 Zn\n0.729775 0.967623 0.331869 Zn\n0.762573 0.530978 0.177811 Zn\n0.270225 0.032377 0.668131 Zn\n0.586203 0.354968 0.704805 Zn\n0.092392 0.848653 0.210372 Zn\n0.918066 0.281861 0.520234 Zn\n0.419283 0.780982 0.020959 Zn\n0.960802 0.599109 0.841174 Zn\n0.460242 0.099401 0.340250 Zn\n0.081934 0.718139 0.479766 Zn\n0.580717 0.219018 0.979041 Zn\n0.039198 0.400891 0.158826 Zn\n0.539758 0.900599 0.659750 Zn\n0.354968 0.704805 0.586203 Zn\n0.848653 0.210372 0.092392 Zn\n0.530978 0.177811 0.762573 Zn\n0.032377 0.668131 0.270225 Zn\n0.469022 0.822189 0.237427 Zn\n0.967623 0.331869 0.729775 Zn\n0.645032 0.295195 0.413797 Zn\n0.151347 0.789628 0.907608 Zn\n0.000000 0.000000 0.000000 Zn\n0.750071 0.750071 0.750071 Zn\n0.249929 0.249929 0.249929 Zn\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Sr",
"Zn"
],
"chemical_system": "Sr-Zn",
"density": 6.5916788188473285,
"density_atomic": 0.05922626686813119,
"volume": 928.6420182865639,
"volume_molar": 10.168023545040331,
"formula_full": "Sr4 Zn51",
"formula_reduced": "Sr4Zn51",
"formula_anonymous": "A4B51",
"energy": -79.99826991,
"energy_per_atom": -1.4545139983636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.99826991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.720000Z",
"spacegroup": 148
},
{
"id": "mp-1220065",
"created_at": "2022-09-04T14:48:12.990939Z",
"structure_string": "Rb3 Cr20 Se32\n1.0\n-10.965164 0.000000 0.000000\n5.309508 10.286743 0.000000\n-1.718781 -3.876500 -10.938403\nRb Cr Se\n3 20 32\ndirect\n0.231790 0.731676 0.731863 Rb\n0.500000 0.000000 0.000000 Rb\n0.768210 0.268324 0.268137 Rb\n0.793745 0.609328 0.129278 Cr\n0.042885 0.858881 0.378633 Cr\n0.292103 0.107320 0.627232 Cr\n0.543152 0.358451 0.878142 Cr\n0.957115 0.141119 0.621367 Cr\n0.206255 0.390672 0.870722 Cr\n0.456848 0.641549 0.121858 Cr\n0.707897 0.892680 0.372768 Cr\n0.374241 0.874535 0.375788 Cr\n0.625759 0.125465 0.624212 Cr\n0.875567 0.375311 0.874256 Cr\n0.124433 0.624689 0.125744 Cr\n0.412548 0.322383 0.486215 Cr\n0.662506 0.571135 0.735649 Cr\n0.911192 0.820666 0.985153 Cr\n0.161744 0.071013 0.235792 Cr\n0.337494 0.428865 0.264351 Cr\n0.587452 0.677617 0.513785 Cr\n0.838256 0.928987 0.764208 Cr\n0.088808 0.179334 0.014847 Cr\n0.343856 0.500463 0.491714 Se\n0.593803 0.750849 0.741815 Se\n0.844264 0.001522 0.992325 Se\n0.094493 0.250585 0.242016 Se\n0.406197 0.249151 0.258185 Se\n0.656144 0.499537 0.508286 Se\n0.905507 0.749415 0.757984 Se\n0.155736 0.998478 0.007675 Se\n0.068374 0.392837 0.723371 Se\n0.318629 0.644289 0.973598 Se\n0.570090 0.895660 0.224867 Se\n0.820478 0.144947 0.475418 Se\n0.681371 0.355711 0.026402 Se\n0.931626 0.607163 0.276629 Se\n0.179522 0.855053 0.524582 Se\n0.429910 0.104340 0.775133 Se\n0.265531 0.616140 0.271818 Se\n0.515495 0.866373 0.521869 Se\n0.765577 0.116251 0.771756 Se\n0.015882 0.366311 0.021578 Se\n0.484505 0.133627 0.478131 Se\n0.734469 0.383860 0.728182 Se\n0.984118 0.633689 0.978422 Se\n0.234423 0.883749 0.228244 Se\n0.595322 0.618134 0.273817 Se\n0.845478 0.867537 0.523795 Se\n0.095587 0.117572 0.773581 Se\n0.345695 0.368289 0.024099 Se\n0.154522 0.132463 0.476205 Se\n0.404678 0.381866 0.726183 Se\n0.654305 0.631711 0.975901 Se\n0.904413 0.882428 0.226419 Se\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"Se"
],
"chemical_system": "Cr-Rb-Se",
"density": 5.145310781974185,
"density_atomic": 0.044577504066617236,
"volume": 1233.8061798571593,
"volume_molar": 13.509371792104892,
"formula_full": "Rb3 Cr20 Se32",
"formula_reduced": "Rb3(Cr5Se8)4",
"formula_anonymous": "A3B20C32",
"energy": -357.47555551,
"energy_per_atom": -6.499555554727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.37155551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.9963733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.407000Z",
"spacegroup": 2
}
]
}