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=-formation_energy_per_atom&page=10416",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10414",
"results": [
{
"id": "mp-1025910",
"created_at": "2022-09-04T14:39:41.662720Z",
"structure_string": "Te4 Mo2 W1 S2\n1.0\n1.714329 -2.969305 0.000000\n1.714329 2.969305 0.000000\n0.000000 0.000000 31.652371\nTe Mo W S\n4 2 1 2\ndirect\n0.000000 0.000000 0.405594 Te\n0.333333 0.666667 0.519236 Te\n0.333333 0.666667 0.637440 Te\n0.000000 0.000000 0.288246 Te\n0.000000 0.000000 0.115665 Mo\n0.333333 0.666667 0.346944 Mo\n0.000000 0.000000 0.578382 W\n0.333333 0.666667 0.068377 S\n0.333333 0.666667 0.162957 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.8966803105246655,
"density_atomic": 0.027929122112287902,
"volume": 322.24428551015194,
"volume_molar": 21.562227182752924,
"formula_full": "Te4 Mo2 W1 S2",
"formula_reduced": "Te4Mo2WS2",
"formula_anonymous": "AB2C2D4",
"energy": -61.20828892,
"energy_per_atom": -6.800920991111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.51428892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.581000Z",
"spacegroup": 156
},
{
"id": "mp-1100989",
"created_at": "2022-09-04T14:39:41.664993Z",
"structure_string": "Tm6 B6 O14\n1.0\n3.940159 -0.146921 0.000000\n-2.097317 3.338817 0.000000\n0.000000 0.000000 24.906907\nTm B O\n6 6 14\ndirect\n0.005364 0.994636 0.004304 Tm\n0.000063 0.999937 0.167968 Tm\n0.000063 0.999937 0.332032 Tm\n0.005364 0.994636 0.495696 Tm\n0.011241 0.988759 0.668277 Tm\n0.011241 0.988759 0.831723 Tm\n0.243448 0.756552 0.085745 B\n0.243448 0.756552 0.414255 B\n0.253356 0.746644 0.750000 B\n0.759744 0.240256 0.250000 B\n0.640849 0.359151 0.918134 B\n0.640849 0.359151 0.581866 B\n0.027207 0.972793 0.918005 O\n0.348883 0.651117 0.038046 O\n0.339842 0.660158 0.365364 O\n0.354936 0.645064 0.701697 O\n0.339842 0.660158 0.134636 O\n0.348883 0.651117 0.461954 O\n0.354936 0.645064 0.798303 O\n0.027207 0.972793 0.581995 O\n0.659536 0.340464 0.298311 O\n0.659536 0.340464 0.201689 O\n0.679602 0.320398 0.529018 O\n0.682480 0.317520 0.865313 O\n0.682480 0.317520 0.634687 O\n0.679602 0.320398 0.970982 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Tm",
"B",
"O"
],
"chemical_system": "B-O-Tm",
"density": 6.758989453656082,
"density_atomic": 0.08125323691631457,
"volume": 319.98725203745755,
"volume_molar": 7.411570281442947,
"formula_full": "Tm6 B6 O14",
"formula_reduced": "Tm3B3O7",
"formula_anonymous": "A3B3C7",
"energy": -211.61033629,
"energy_per_atom": -8.138859088076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.99233629,
"band_gap": 0.9318999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.187000Z",
"spacegroup": 38
},
{
"id": "mp-1097081",
"created_at": "2022-09-04T14:40:00.968672Z",
"structure_string": "Al2 Fe1 Tc1\n1.0\n-4.953993 5.309016 7.723454\n4.953993 -5.309016 7.723454\n4.953993 5.309016 -7.723454\nAl Fe Tc\n2 1 1\ndirect\n0.000000 0.250981 0.250981 Al\n0.000000 0.749019 0.749019 Al\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Tc"
],
"chemical_system": "Al-Fe-Tc",
"density": 0.42468854105579595,
"density_atomic": 0.004922877317842526,
"volume": 812.5329439964632,
"volume_molar": 122.32969402209747,
"formula_full": "Al2 Fe1 Tc1",
"formula_reduced": "Al2FeTc",
"formula_anonymous": "ABC2",
"energy": -15.32352257,
"energy_per_atom": -3.8308806425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.32352257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8887107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.212000Z",
"spacegroup": 71
},
{
"id": "mp-776196",
"created_at": "2022-09-04T14:39:41.649385Z",
"structure_string": "Na12 Ni4 C8 S2 O32\n1.0\n0.000000 6.948903 6.948903\n6.948903 0.000000 6.948903\n6.948903 6.948903 0.000000\nNa Ni C S O\n12 4 8 2 32\ndirect\n0.283356 0.716644 0.283356 Na\n0.716644 0.716644 0.283356 Na\n0.283356 0.716644 0.716644 Na\n0.966644 0.966644 0.533356 Na\n0.533356 0.966644 0.966644 Na\n0.533356 0.966644 0.533356 Na\n0.716644 0.283356 0.716644 Na\n0.716644 0.283356 0.283356 Na\n0.283356 0.283356 0.716644 Na\n0.966644 0.533356 0.533356 Na\n0.533356 0.533356 0.966644 Na\n0.966644 0.533356 0.966644 Na\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.342936 0.971191 0.342936 C\n0.907064 0.907064 0.907064 C\n0.971191 0.342936 0.342936 C\n0.342936 0.342936 0.971191 C\n0.907064 0.907064 0.278809 C\n0.278809 0.907064 0.907064 C\n0.342936 0.342936 0.342936 C\n0.907064 0.278809 0.907064 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.687823 0.687823 0.687823 O\n0.025034 0.764134 0.281411 O\n0.687823 0.687823 0.936532 O\n0.936532 0.687823 0.687823 O\n0.281411 0.929421 0.025034 O\n0.687823 0.936532 0.687823 O\n0.929421 0.764134 0.025034 O\n0.224966 0.968589 0.320579 O\n0.025034 0.929421 0.764134 O\n0.485866 0.968589 0.224966 O\n0.281411 0.764134 0.929421 O\n0.320579 0.224966 0.968589 O\n0.320579 0.968589 0.485866 O\n0.764134 0.025034 0.929421 O\n0.764134 0.929421 0.281411 O\n0.968589 0.224966 0.485866 O\n0.281411 0.025034 0.764134 O\n0.485866 0.320579 0.968589 O\n0.485866 0.224966 0.320579 O\n0.929421 0.281411 0.764134 O\n0.929421 0.025034 0.281411 O\n0.968589 0.485866 0.320579 O\n0.764134 0.281411 0.025034 O\n0.224966 0.320579 0.485866 O\n0.025034 0.281411 0.929421 O\n0.320579 0.485866 0.224966 O\n0.562177 0.313468 0.562177 O\n0.968589 0.320579 0.224966 O\n0.313468 0.562177 0.562177 O\n0.562177 0.562177 0.313468 O\n0.224966 0.485866 0.968589 O\n0.562177 0.562177 0.562177 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Na-Ni-O-S",
"density": 2.926840199314245,
"density_atomic": 0.08642696247351356,
"volume": 671.0868731245149,
"volume_molar": 6.967895883007051,
"formula_full": "Na12 Ni4 C8 S2 O32",
"formula_reduced": "Na6Ni2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -394.06535373,
"energy_per_atom": -6.794230236724139,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.91735373,
"band_gap": 3.247,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.615000Z",
"spacegroup": 203
},
{
"id": "mp-780574",
"created_at": "2022-09-04T14:39:41.663477Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n-5.237116 0.000000 0.000000\n-0.256510 -7.871240 0.000000\n2.327368 2.501270 9.077941\nLi Mn B O\n4 6 6 18\ndirect\n0.231564 0.021440 0.316810 Li\n0.768436 0.978560 0.683190 Li\n0.423010 0.664848 0.024660 Li\n0.576990 0.335152 0.975340 Li\n0.650559 0.255368 0.498425 Mn\n0.689100 0.091312 0.161878 Mn\n0.349441 0.744632 0.501575 Mn\n0.310900 0.908688 0.838122 Mn\n0.990342 0.580578 0.175443 Mn\n0.009658 0.419422 0.824557 Mn\n0.210344 0.127577 0.608488 B\n0.126359 0.191227 0.053836 B\n0.789656 0.872423 0.391512 B\n0.873641 0.808773 0.946164 B\n0.534025 0.468070 0.266438 B\n0.465975 0.531930 0.733562 B\n0.366476 0.999365 0.664963 O\n0.976540 0.173562 0.653976 O\n0.278583 0.195337 0.507583 O\n0.360278 0.149164 0.003070 O\n0.969662 0.321457 0.006110 O\n0.633524 0.000635 0.335037 O\n0.069368 0.109529 0.150934 O\n0.721417 0.804663 0.492417 O\n0.023460 0.826438 0.346024 O\n0.639722 0.850836 0.996930 O\n0.930632 0.890471 0.849066 O\n0.593788 0.533215 0.158996 O\n0.030338 0.678543 0.993890 O\n0.671525 0.328968 0.310350 O\n0.320142 0.530672 0.325378 O\n0.406212 0.466785 0.841004 O\n0.679858 0.469328 0.674622 O\n0.328475 0.671032 0.689650 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1516362640448996,
"density_atomic": 0.09085654402127853,
"volume": 374.2163029229598,
"volume_molar": 6.628186032026068,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.02350764,
"energy_per_atom": -8.088926695294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.64950764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.665000Z",
"spacegroup": 2
},
{
"id": "mp-677548",
"created_at": "2022-09-04T14:39:41.668163Z",
"structure_string": "Na1 N2 O4\n1.0\n3.016566 3.295925 0.000000\n-3.016566 3.295925 0.000000\n0.000000 2.118672 5.897252\nNa N O\n1 2 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.919190 0.919190 0.067073 N\n0.080810 0.080810 0.932927 N\n0.674252 0.888051 0.654856 O\n0.888051 0.674252 0.654856 O\n0.325748 0.111949 0.345144 O\n0.111949 0.325748 0.345144 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Na",
"N",
"O"
],
"chemical_system": "N-Na-O",
"density": 1.6284709234769583,
"density_atomic": 0.059693659726570265,
"volume": 117.26538516927666,
"volume_molar": 10.088409368071435,
"formula_full": "Na1 N2 O4",
"formula_reduced": "Na(NO2)2",
"formula_anonymous": "AB2C4",
"energy": -40.35052068,
"energy_per_atom": -5.764360097142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.70652068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.314000Z",
"spacegroup": 12
},
{
"id": "mp-647265",
"created_at": "2022-09-04T14:39:41.683481Z",
"structure_string": "V16 Bi56 O120\n1.0\n11.585097 0.066947 -1.262964\n-5.915323 9.958735 -1.283196\n-0.031634 -0.119785 26.782102\nV Bi O\n16 56 120\ndirect\n0.644466 0.252380 0.187896 V\n0.308837 0.060043 0.060103 V\n0.164297 0.566576 0.435931 V\n0.756693 0.225995 0.694254 V\n0.835703 0.433424 0.564069 V\n0.435515 0.543429 0.687896 V\n0.968259 0.937561 0.194254 V\n0.355534 0.747620 0.812104 V\n0.369355 0.271634 0.935931 V\n0.564485 0.456571 0.312104 V\n0.031741 0.062439 0.805746 V\n0.630645 0.728366 0.064069 V\n0.499941 0.248734 0.439897 V\n0.691163 0.939957 0.939897 V\n0.500059 0.751266 0.560103 V\n0.243307 0.774005 0.305746 V\n0.300042 0.270264 0.179069 Bi\n0.302256 0.930117 0.187063 Bi\n0.833468 0.582656 0.439191 Bi\n0.699958 0.729736 0.820931 Bi\n0.843507 0.114030 0.559334 Bi\n0.488104 0.397497 0.556445 Bi\n0.356535 0.605723 0.939191 Bi\n0.815691 0.768706 0.562189 Bi\n0.293483 0.746498 0.062189 Bi\n0.581094 0.811338 0.316474 Bi\n0.097302 0.210377 0.685972 Bi\n0.024405 0.411330 0.814028 Bi\n0.643465 0.394277 0.060809 Bi\n0.029551 0.599676 0.939519 Bi\n0.470323 0.072042 0.562922 Bi\n0.658948 0.068342 0.056445 Bi\n0.757103 0.553105 0.690124 Bi\n0.864012 0.259693 0.453031 Bi\n0.299839 0.608997 0.177834 Bi\n0.005136 0.735380 0.816474 Bi\n0.511896 0.602503 0.443555 Bi\n0.697744 0.069883 0.812937 Bi\n0.839844 0.909968 0.439519 Bi\n0.706517 0.253502 0.937811 Bi\n0.184309 0.231294 0.437811 Bi\n0.591195 0.120973 0.320931 Bi\n0.931163 0.122005 0.322166 Bi\n0.068837 0.877995 0.677834 Bi\n0.242897 0.446895 0.309876 Bi\n0.970449 0.400324 0.060481 Bi\n0.756946 0.884806 0.687063 Bi\n0.380266 0.411219 0.815754 Bi\n0.243054 0.115194 0.312937 Bi\n0.341052 0.931658 0.943555 Bi\n0.135988 0.740307 0.546969 Bi\n0.637019 0.933021 0.190124 Bi\n0.994864 0.264620 0.183526 Bi\n0.054695 0.284172 0.940666 Bi\n0.904534 0.435487 0.315754 Bi\n0.529677 0.927958 0.437078 Bi\n0.619734 0.588781 0.184246 Bi\n0.095466 0.564513 0.684246 Bi\n0.362981 0.066979 0.809876 Bi\n0.156493 0.885970 0.440666 Bi\n0.700161 0.391003 0.822166 Bi\n0.160156 0.090032 0.560481 Bi\n0.693338 0.589020 0.953031 Bi\n0.990880 0.092598 0.062922 Bi\n0.166532 0.417344 0.560809 Bi\n0.408805 0.879027 0.679069 Bi\n0.975595 0.588670 0.185972 Bi\n0.418906 0.188662 0.683526 Bi\n0.902698 0.789623 0.314028 Bi\n0.306662 0.410980 0.046969 Bi\n0.009120 0.907402 0.937078 Bi\n0.945305 0.715828 0.059334 Bi\n0.788542 0.887161 0.342846 O\n0.220220 0.472417 0.983855 O\n0.806715 0.244924 0.338442 O\n0.669635 0.201403 0.634393 O\n0.406438 0.637463 0.829709 O\n0.623671 0.596658 0.098866 O\n0.290816 0.196327 0.088140 O\n0.969964 0.650562 0.701214 O\n0.002209 0.475195 0.598866 O\n0.044315 0.445696 0.157154 O\n0.358267 0.019021 0.726693 O\n0.096387 0.777423 0.310591 O\n0.879087 0.181270 0.093606 O\n0.230275 0.734728 0.471156 O\n0.125196 0.463973 0.892368 O\n0.792329 0.631574 0.773307 O\n0.271306 0.925529 0.099832 O\n0.307754 0.576729 0.670291 O\n0.441764 0.576910 0.538675 O\n0.900416 0.959327 0.535102 O\n0.805068 0.341438 0.226242 O\n0.175424 0.957612 0.005051 O\n0.608187 0.202676 0.411860 O\n0.343475 0.900560 0.273207 O\n0.872648 0.929733 0.773207 O\n0.406481 0.468273 0.161558 O\n0.550652 0.731250 0.201214 O\n0.527000 0.373094 0.983321 O\n0.211458 0.112839 0.657154 O\n0.071605 0.232828 0.607632 O\n0.154599 0.071939 0.771352 O\n0.822483 0.747835 0.664252 O\n0.470938 0.477032 0.633927 O\n0.449348 0.268750 0.798786 O\n0.674304 0.828527 0.599832 O\n0.452561 0.170373 0.494949 O\n0.461764 0.096911 0.038675 O\n0.751881 0.049256 0.469893 O\n0.769725 0.265272 0.528844 O\n0.011438 0.763635 0.483855 O\n0.932989 0.964758 0.134393 O\n0.473000 0.626906 0.016679 O\n0.741455 0.706013 0.469685 O\n0.120913 0.818730 0.906394 O\n0.924225 0.365313 0.964898 O\n0.384804 0.421174 0.726242 O\n0.272037 0.524540 0.405232 O\n0.709184 0.803673 0.911860 O\n0.120591 0.244173 0.133780 O\n0.558236 0.423090 0.461325 O\n0.529062 0.522968 0.366073 O\n0.030036 0.349438 0.298786 O\n0.193285 0.755076 0.661558 O\n0.736328 0.271770 0.030315 O\n0.800587 0.383246 0.728648 O\n0.325696 0.171473 0.400168 O\n0.692246 0.423271 0.329709 O\n0.966832 0.785795 0.189409 O\n0.610393 0.986812 0.366220 O\n0.177517 0.252165 0.335748 O\n0.530675 0.134353 0.218326 O\n0.259835 0.562489 0.093980 O\n0.836974 0.288286 0.835235 O\n0.824576 0.042388 0.994949 O\n0.928395 0.767172 0.392368 O\n0.236428 0.240881 0.971156 O\n0.889773 0.543679 0.516679 O\n0.033168 0.214205 0.810591 O\n0.127352 0.070267 0.226793 O\n0.593562 0.362537 0.170291 O\n0.740165 0.437511 0.906020 O\n0.389607 0.013188 0.633780 O\n0.656895 0.162988 0.133927 O\n0.656525 0.099440 0.726793 O\n0.248119 0.950744 0.530107 O\n0.110227 0.456321 0.483321 O\n0.641733 0.980979 0.273307 O\n0.583583 0.158231 0.835748 O\n0.874804 0.536027 0.107632 O\n0.079363 0.281988 0.030107 O\n0.376329 0.403342 0.901134 O\n0.469325 0.865647 0.781674 O\n0.593519 0.531727 0.838442 O\n0.615196 0.578826 0.273758 O\n0.779780 0.527583 0.016145 O\n0.547439 0.829627 0.505051 O\n0.587664 0.785481 0.406394 O\n0.763572 0.759119 0.028844 O\n0.728694 0.074471 0.900168 O\n0.263672 0.728230 0.969685 O\n0.416417 0.841769 0.164252 O\n0.920637 0.718012 0.969893 O\n0.380692 0.133195 0.905232 O\n0.046949 0.998261 0.335235 O\n0.258545 0.293987 0.530315 O\n0.845401 0.928061 0.228648 O\n0.163026 0.711714 0.164765 O\n0.583974 0.687651 0.718326 O\n0.968509 0.165855 0.406020 O\n0.953051 0.001739 0.664765 O\n0.619308 0.866805 0.094768 O\n0.727963 0.475460 0.594768 O\n0.412336 0.214519 0.593606 O\n0.391813 0.797324 0.588140 O\n0.955685 0.554304 0.842846 O\n0.031491 0.834145 0.593980 O\n0.416026 0.312349 0.281674 O\n0.988562 0.236365 0.516145 O\n0.199413 0.616754 0.271352 O\n0.207671 0.368426 0.226693 O\n0.067011 0.035242 0.865607 O\n0.879409 0.755827 0.866220 O\n0.538236 0.903089 0.961325 O\n0.330365 0.798597 0.365607 O\n0.997791 0.524805 0.401134 O\n0.903613 0.222577 0.689409 O\n0.194932 0.658562 0.773758 O\n0.343105 0.837012 0.866073 O\n0.075775 0.634687 0.035102 O\n0.099584 0.040673 0.464898 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 7.740101222431278,
"density_atomic": 0.061986185341912234,
"volume": 3097.4643614692377,
"volume_molar": 9.715294991589202,
"formula_full": "V16 Bi56 O120",
"formula_reduced": "V2Bi7O15",
"formula_anonymous": "A2B7C15",
"energy": -1314.58832941,
"energy_per_atom": -6.846814215677083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1204.94832941,
"band_gap": 1.2288999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9891532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.801000Z",
"spacegroup": 15
},
{
"id": "mp-1237167",
"created_at": "2022-09-04T14:39:41.685269Z",
"structure_string": "K3 As1 F6\n1.0\n0.632602 1.177032 -6.714199\n-4.169392 -7.020093 0.956411\n-2.562120 6.282463 -0.474895\nK As F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 As\n0.777992 0.056137 0.276429 F\n0.222008 0.943863 0.723571 F\n0.787478 0.788895 0.712869 F\n0.212522 0.211105 0.287131 F\n0.073481 0.767386 0.990441 F\n0.926519 0.232614 0.009559 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"As",
"F"
],
"chemical_system": "As-F-K",
"density": 1.754980314986008,
"density_atomic": 0.034515021800092645,
"volume": 289.72892029212505,
"volume_molar": 17.447883402419976,
"formula_full": "K3 As1 F6",
"formula_reduced": "K3AsF6",
"formula_anonymous": "AB3C6",
"energy": -46.74584234999999,
"energy_per_atom": -4.674584234999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.97384235,
"band_gap": 4.2458,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.898000Z",
"spacegroup": 2
},
{
"id": "mp-752792",
"created_at": "2022-09-04T14:39:41.729294Z",
"structure_string": "Mn2 V8 O24\n1.0\n-0.698863 -5.278096 5.593393\n5.173679 1.257451 5.593845\n-7.402523 6.652509 0.188536\nMn V O\n2 8 24\ndirect\n0.705737 0.544389 0.624983 Mn\n0.205433 0.044349 0.124771 Mn\n0.959696 0.780790 0.584529 V\n0.459612 0.280893 0.084575 V\n0.969178 0.790345 0.165511 V\n0.469180 0.290459 0.665528 V\n0.544938 0.720206 0.331759 V\n0.045026 0.220183 0.831723 V\n0.529802 0.705011 0.918191 V\n0.029889 0.205035 0.418245 V\n0.868661 0.710543 0.685872 O\n0.368515 0.210569 0.185835 O\n0.039356 0.881374 0.064109 O\n0.539450 0.381409 0.564176 O\n0.150344 0.614205 0.552971 O\n0.650328 0.114326 0.053040 O\n0.135723 0.599666 0.197048 O\n0.635753 0.099746 0.697162 O\n0.517910 0.684557 0.481620 O\n0.017852 0.184621 0.981590 O\n0.565417 0.732018 0.768336 O\n0.065400 0.232070 0.268345 O\n0.776536 0.768805 0.401014 O\n0.276543 0.268815 0.900970 O\n0.981291 0.973460 0.349064 O\n0.481171 0.473522 0.849088 O\n0.535817 0.509678 0.179127 O\n0.035907 0.009595 0.679127 O\n0.740348 0.714162 0.070895 O\n0.240356 0.214222 0.570958 O\n0.373382 0.917076 0.278139 O\n0.873477 0.417029 0.778135 O\n0.332867 0.876557 0.971776 O\n0.832918 0.376499 0.471791 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-V",
"density": 3.029185214991861,
"density_atomic": 0.06880834852629848,
"volume": 494.12608685129584,
"volume_molar": 8.752049553548497,
"formula_full": "Mn2 V8 O24",
"formula_reduced": "MnV4O12",
"formula_anonymous": "AB4C12",
"energy": -282.76354924,
"energy_per_atom": -8.316574977647058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.33954924,
"band_gap": 0.9208,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.322000Z",
"spacegroup": 5
},
{
"id": "mp-1029689",
"created_at": "2022-09-04T14:39:41.738196Z",
"structure_string": "Ca8 Mo4 N12\n1.0\n5.359483 2.817222 0.000000\n-5.359483 2.817222 0.000000\n0.000000 0.906243 11.915838\nCa Mo N\n8 4 12\ndirect\n0.570030 0.976023 0.856584 Ca\n0.023977 0.429970 0.643416 Ca\n0.429970 0.023977 0.143416 Ca\n0.976023 0.570030 0.356584 Ca\n0.337345 0.109076 0.580569 Ca\n0.890924 0.662655 0.919431 Ca\n0.662655 0.890924 0.419431 Ca\n0.109076 0.337345 0.080569 Ca\n0.721216 0.723258 0.661829 Mo\n0.276742 0.278784 0.838171 Mo\n0.278784 0.276742 0.338171 Mo\n0.723258 0.721216 0.161829 Mo\n0.619727 0.380273 0.750000 N\n0.380273 0.619727 0.250000 N\n0.499920 0.835853 0.624354 N\n0.164147 0.500080 0.875646 N\n0.500080 0.164147 0.375646 N\n0.835853 0.499920 0.124354 N\n0.687511 0.874634 0.033530 N\n0.125366 0.312489 0.466470 N\n0.312489 0.125366 0.966470 N\n0.874634 0.687511 0.533530 N\n0.994926 0.005074 0.750000 N\n0.005074 0.994926 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"N"
],
"chemical_system": "Ca-Mo-N",
"density": 4.026227008030034,
"density_atomic": 0.06669798088939675,
"volume": 359.83098258699124,
"volume_molar": 9.02897011228321,
"formula_full": "Ca8 Mo4 N12",
"formula_reduced": "Ca2MoN3",
"formula_anonymous": "AB2C3",
"energy": -184.69713806,
"energy_per_atom": -7.695714085833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.36513806,
"band_gap": 0.3401000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.106000Z",
"spacegroup": 15
},
{
"id": "mp-32113",
"created_at": "2022-09-04T14:39:41.761281Z",
"structure_string": "Mo4 P6 O26\n1.0\n6.441714 0.000000 0.000000\n1.303235 7.434207 0.000000\n0.744439 2.561062 10.935548\nMo P O\n4 6 26\ndirect\n0.213669 0.210010 0.092728 Mo\n0.760317 0.797421 0.407522 Mo\n0.786331 0.789990 0.907272 Mo\n0.239683 0.202579 0.592478 Mo\n0.263563 0.934114 0.890803 P\n0.740339 0.200311 0.664827 P\n0.259661 0.799689 0.335173 P\n0.736437 0.065886 0.109197 P\n0.882254 0.523354 0.690634 P\n0.117746 0.476646 0.309366 P\n0.779190 0.632836 0.042199 O\n0.477801 0.806834 0.881899 O\n0.109426 0.455493 0.660363 O\n0.221683 0.099342 0.784469 O\n0.909127 0.191447 0.092380 O\n0.857111 0.618071 0.801071 O\n0.522199 0.193166 0.118101 O\n0.268269 0.999004 0.012214 O\n0.242684 0.988908 0.249253 O\n0.142889 0.381929 0.198929 O\n0.310524 0.984313 0.572332 O\n0.752761 0.648879 0.585335 O\n0.757316 0.011092 0.750747 O\n0.921982 0.212496 0.569774 O\n0.731731 0.000996 0.987786 O\n0.220810 0.367164 0.957801 O\n0.090873 0.808553 0.907620 O\n0.247239 0.351121 0.414665 O\n0.078018 0.787504 0.430226 O\n0.529264 0.269350 0.603208 O\n0.470736 0.730650 0.396792 O\n0.890574 0.544507 0.339637 O\n0.689476 0.015687 0.427668 O\n0.762494 0.348694 0.745922 O\n0.237506 0.651306 0.254078 O\n0.778317 0.900658 0.215531 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.125125134522204,
"density_atomic": 0.06874258525929207,
"volume": 523.6928443149264,
"volume_molar": 8.760422287414592,
"formula_full": "Mo4 P6 O26",
"formula_reduced": "Mo2P3O13",
"formula_anonymous": "A2B3C13",
"energy": -289.39105442,
"energy_per_atom": -8.038640400555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.72105442,
"band_gap": 1.1507,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.160000Z",
"spacegroup": 2
},
{
"id": "mp-1175614",
"created_at": "2022-09-04T14:39:41.677935Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.017428 0.000000 0.000000\n-0.523149 5.966000 0.000000\n-0.275630 -0.200303 16.076884\nLi Mn Co O\n9 2 5 16\ndirect\n0.998405 0.500102 0.750889 Li\n0.497276 0.743457 0.877988 Li\n0.000000 0.000000 0.000000 Li\n0.500024 0.251767 0.623688 Li\n0.000000 0.000000 0.500000 Li\n0.499976 0.748233 0.376312 Li\n0.001595 0.499898 0.249111 Li\n0.502724 0.256543 0.122012 Li\n0.000000 0.500000 0.000000 Li\n0.998650 0.999445 0.750893 Mn\n0.001350 0.000555 0.249107 Mn\n0.495096 0.262545 0.880471 Co\n0.504904 0.737455 0.119529 Co\n0.497873 0.252174 0.375734 Co\n0.000000 0.500000 0.500000 Co\n0.502127 0.747826 0.624266 Co\n0.521331 0.756538 0.743809 O\n0.022831 0.011878 0.871564 O\n0.504482 0.246924 0.988222 O\n0.023483 0.511787 0.619116 O\n0.523421 0.264256 0.494411 O\n0.024700 0.011315 0.371167 O\n0.522104 0.757398 0.240516 O\n0.020291 0.517998 0.124687 O\n0.477896 0.242602 0.759484 O\n0.979709 0.482002 0.875313 O\n0.495518 0.753076 0.011778 O\n0.975300 0.988685 0.628833 O\n0.476579 0.735744 0.505589 O\n0.976517 0.488213 0.380884 O\n0.478669 0.243462 0.256191 O\n0.977169 0.988122 0.128436 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.148262509396005,
"density_atomic": 0.11056761330195805,
"volume": 289.41567104834405,
"volume_molar": 5.446568466259327,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.06274254,
"energy_per_atom": -6.470710704375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.54474254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.941000Z",
"spacegroup": 2
}
]
}