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&page=12147",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12145",
"results": [
{
"id": "mp-1100141",
"created_at": "2022-09-04T14:45:16.315677Z",
"structure_string": "K20 Na12 Ta28 Nb4 O80\n1.0\n0.024989 -0.014356 11.499808\n11.388732 -0.015458 0.024525\n-5.727691 15.865280 -5.781568\nK Na Ta Nb O\n20 12 28 4 80\ndirect\n0.308336 0.064861 0.121159 K\n0.305943 0.565829 0.123003 K\n0.810584 0.058464 0.121495 K\n0.803851 0.554872 0.119672 K\n0.813722 0.567913 0.625181 K\n0.191972 0.944914 0.381126 K\n0.185822 0.930812 0.872033 K\n0.689754 0.438249 0.380450 K\n0.675689 0.429553 0.872657 K\n0.689146 0.936433 0.377679 K\n0.688133 0.932453 0.887757 K\n0.054895 0.313370 0.121151 K\n0.061504 0.812799 0.119957 K\n0.558658 0.308843 0.122229 K\n0.560865 0.808059 0.122346 K\n0.437718 0.193446 0.380145 K\n0.434412 0.694421 0.377236 K\n0.441946 0.700812 0.877994 K\n0.937274 0.687289 0.381722 K\n0.937594 0.692142 0.875558 K\n0.294424 0.069869 0.606882 Na\n0.313085 0.570315 0.614235 Na\n0.804776 0.068675 0.611135 Na\n0.188264 0.437042 0.384638 Na\n0.188743 0.433469 0.894166 Na\n0.042654 0.288649 0.604864 Na\n0.063484 0.803085 0.613453 Na\n0.556806 0.304566 0.612200 Na\n0.547078 0.788585 0.604470 Na\n0.437921 0.206721 0.894510 Na\n0.944655 0.198347 0.384637 Na\n0.940450 0.204906 0.889199 Na\n0.996848 0.001626 0.999615 Ta\n0.998980 0.002045 0.500572 Ta\n0.995238 0.500042 0.998168 Ta\n0.003806 0.503790 0.507228 Ta\n0.496326 0.999841 0.998385 Ta\n0.500053 0.002945 0.503061 Ta\n0.494559 0.499102 0.997318 Ta\n0.499685 0.502306 0.501106 Ta\n0.246349 0.251041 0.999486 Ta\n0.250917 0.256316 0.504989 Ta\n0.245658 0.747053 0.995074 Ta\n0.250588 0.752752 0.502626 Ta\n0.746754 0.248565 0.000545 Ta\n0.750328 0.251675 0.501060 Ta\n0.747642 0.746727 0.999118 Ta\n0.749757 0.753288 0.502315 Ta\n0.119510 0.129467 0.253089 Ta\n0.099139 0.109235 0.748233 Ta\n0.102811 0.625471 0.251043 Ta\n0.640886 0.111541 0.250862 Ta\n0.588016 0.076388 0.748083 Ta\n0.623488 0.606129 0.250056 Ta\n0.357688 0.392015 0.251400 Ta\n0.372923 0.895907 0.249437 Ta\n0.878737 0.374425 0.254773 Ta\n0.873647 0.382386 0.748724 Ta\n0.892991 0.874297 0.250673 Ta\n0.843833 0.899444 0.748416 Ta\n0.149173 0.564895 0.749257 Nb\n0.618582 0.611657 0.747925 Nb\n0.343530 0.411523 0.748916 Nb\n0.386287 0.924425 0.748216 Nb\n0.120271 0.126250 0.497211 O\n0.117261 0.123513 0.992010 O\n0.127947 0.627854 0.503356 O\n0.120310 0.621485 0.994970 O\n0.625195 0.127416 0.503922 O\n0.619478 0.125676 0.997711 O\n0.622360 0.627489 0.498097 O\n0.620348 0.622595 0.997168 O\n0.121371 0.375610 0.999849 O\n0.126827 0.380168 0.507422 O\n0.121691 0.875252 0.996489 O\n0.130308 0.884261 0.513433 O\n0.617448 0.370790 0.996071 O\n0.625472 0.377397 0.505726 O\n0.623118 0.876029 0.002896 O\n0.626780 0.881200 0.507218 O\n0.375118 0.129484 0.504025 O\n0.369111 0.125101 0.994928 O\n0.369597 0.623577 0.495710 O\n0.368859 0.623032 0.998062 O\n0.871635 0.123342 0.493083 O\n0.870195 0.124150 0.996358 O\n0.877802 0.629405 0.503522 O\n0.871197 0.621660 0.997595 O\n0.370090 0.375014 0.999603 O\n0.376304 0.381694 0.508969 O\n0.372969 0.876213 0.999097 O\n0.377315 0.879708 0.505440 O\n0.869440 0.370974 0.997087 O\n0.879164 0.376978 0.505832 O\n0.875962 0.876028 0.003004 O\n0.878954 0.882410 0.508900 O\n0.062160 0.073383 0.127127 O\n0.058172 0.092627 0.630325 O\n0.058094 0.571597 0.128368 O\n0.073488 0.576216 0.634056 O\n0.563843 0.070686 0.128416 O\n0.560910 0.076146 0.634837 O\n0.560476 0.566467 0.127391 O\n0.560898 0.579078 0.624929 O\n0.431570 0.428455 0.372356 O\n0.424178 0.432942 0.870695 O\n0.436429 0.937302 0.375593 O\n0.438400 0.941906 0.869937 O\n0.940544 0.428174 0.376567 O\n0.932114 0.426923 0.871875 O\n0.940616 0.924054 0.375183 O\n0.920768 0.937833 0.869207 O\n0.307101 0.310058 0.126381 O\n0.304717 0.303559 0.629487 O\n0.311016 0.813187 0.127362 O\n0.327430 0.811238 0.630377 O\n0.810583 0.305926 0.125909 O\n0.820988 0.299144 0.625395 O\n0.816204 0.803494 0.129792 O\n0.809673 0.813227 0.629105 O\n0.184668 0.203170 0.375762 O\n0.180766 0.202820 0.867147 O\n0.179489 0.700274 0.374887 O\n0.189921 0.684501 0.867480 O\n0.684357 0.194783 0.372850 O\n0.675349 0.174985 0.864193 O\n0.686307 0.693070 0.374046 O\n0.688801 0.687570 0.874139 O\n0.501959 0.005853 0.251811 O\n0.422472 0.104436 0.749050 O\n0.497951 0.493387 0.250725 O\n0.480912 0.508524 0.745528 O\n0.000786 0.005839 0.253029 O\n0.994612 0.983807 0.748240 O\n0.994734 0.498671 0.251889 O\n0.978978 0.508039 0.750295 O\n0.237769 0.503279 0.253498 O\n0.169971 0.388321 0.748435 O\n0.246588 0.006120 0.252506 O\n0.222966 0.996447 0.742167 O\n0.749629 0.495239 0.251020 O\n0.720104 0.451648 0.739564 O\n0.760752 0.000158 0.254026 O\n0.677005 0.925598 0.737580 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 6.220155058358426,
"density_atomic": 0.0693682135377342,
"volume": 2075.878744111932,
"volume_molar": 8.681412498426441,
"formula_full": "K20 Na12 Ta28 Nb4 O80",
"formula_reduced": "K5Na3Ta7NbO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1188.84627151,
"energy_per_atom": -8.25587688548611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1133.88627151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5106533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.851000Z",
"spacegroup": 1
},
{
"id": "mp-1247645",
"created_at": "2022-09-04T14:44:56.112370Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O84\n1.0\n11.231266 -0.038438 -0.122547\n-0.052294 15.562583 -0.020435\n-0.120318 -0.011085 11.183933\nSr Ca Ti Mn O\n4 28 12 20 84\ndirect\n0.981400 0.124179 0.526485 Sr\n0.509897 0.387331 0.990976 Sr\n0.245967 0.385540 0.227353 Sr\n0.227559 0.121794 0.218234 Sr\n0.976451 0.117481 0.019566 Ca\n0.994412 0.620016 0.525155 Ca\n0.989710 0.618342 0.001459 Ca\n0.542091 0.120914 0.480523 Ca\n0.545272 0.123278 0.983639 Ca\n0.534403 0.629059 0.513859 Ca\n0.544127 0.622288 0.971127 Ca\n0.493144 0.376841 0.523374 Ca\n0.536649 0.857218 0.977644 Ca\n0.488248 0.863936 0.501430 Ca\n0.963273 0.388528 0.008106 Ca\n0.953353 0.387564 0.511179 Ca\n0.955575 0.876323 0.997255 Ca\n0.962814 0.867742 0.515737 Ca\n0.233541 0.405005 0.754882 Ca\n0.238091 0.881128 0.276227 Ca\n0.227009 0.863030 0.721098 Ca\n0.749184 0.379936 0.253855 Ca\n0.725313 0.393051 0.762533 Ca\n0.744698 0.859140 0.244164 Ca\n0.719699 0.863503 0.739070 Ca\n0.230144 0.108975 0.740889 Ca\n0.244310 0.620287 0.274400 Ca\n0.264752 0.628201 0.718570 Ca\n0.762033 0.121062 0.247199 Ca\n0.766274 0.127731 0.753021 Ca\n0.766262 0.614343 0.252143 Ca\n0.770695 0.625410 0.750998 Ca\n0.983836 0.992740 0.263687 Ti\n0.980992 0.992048 0.759018 Ti\n0.001712 0.500549 0.258359 Ti\n0.238221 0.968942 0.020685 Ti\n0.230811 0.997905 0.512366 Ti\n0.249733 0.528265 0.005845 Ti\n0.262724 0.240925 0.933261 Ti\n0.260665 0.238690 0.450927 Ti\n0.264453 0.743879 0.977665 Ti\n0.982106 0.253512 0.269425 Ti\n-0.000763 0.259086 0.779044 Ti\n0.998700 0.746848 0.271763 Ti\n0.994977 0.500435 0.756699 Mn\n0.503386 0.986052 0.221441 Mn\n0.502848 0.997655 0.723553 Mn\n0.507340 0.495939 0.248947 Mn\n0.491507 0.503786 0.748077 Mn\n0.231015 0.493149 0.508269 Mn\n0.742587 0.998877 0.988683 Mn\n0.739432 0.995764 0.486579 Mn\n0.752233 0.503482 0.003333 Mn\n0.738150 0.500211 0.506063 Mn\n0.243849 0.745596 0.492834 Mn\n0.747931 0.250729 0.005839 Mn\n0.740939 0.250070 0.503590 Mn\n0.759908 0.747388 0.996990 Mn\n0.748783 0.748568 0.501489 Mn\n0.999928 0.751026 0.751984 Mn\n0.510237 0.257914 0.262008 Mn\n0.508867 0.248376 0.754849 Mn\n0.514345 0.750498 0.263093 Mn\n0.499173 0.748115 0.743720 Mn\n0.097356 0.770012 0.605085 O\n0.568336 0.249473 0.099358 O\n0.568568 0.247951 0.590710 O\n0.606744 0.762690 0.118987 O\n0.605101 0.763822 0.596820 O\n0.387347 0.191407 0.367368 O\n0.390718 0.182194 0.865776 O\n0.408369 0.694967 0.368690 O\n0.411362 0.734257 0.924917 O\n0.911987 0.247644 0.408224 O\n0.925764 0.241197 0.916353 O\n0.910585 0.729057 0.400890 O\n0.915711 0.738696 0.901409 O\n0.157968 0.249099 0.321222 O\n0.179640 0.255966 0.788648 O\n0.164076 0.750071 0.313358 O\n0.176317 0.742420 0.844647 O\n0.657458 0.226494 0.350209 O\n0.661733 0.234122 0.853155 O\n0.663057 0.724696 0.349512 O\n0.644493 0.731146 0.849391 O\n0.356672 0.760609 0.641158 O\n0.854587 0.267025 0.156835 O\n0.888216 0.263526 0.653672 O\n0.890793 0.775352 0.146648 O\n0.848324 0.774016 0.642524 O\n0.360490 0.517493 0.162327 O\n0.345528 0.495299 0.640482 O\n0.355959 0.019975 0.112827 O\n0.360275 0.030130 0.614844 O\n0.867823 0.484248 0.149353 O\n0.845111 0.477903 0.641635 O\n0.861269 0.975563 0.158213 O\n0.858771 0.979286 0.656261 O\n0.167577 0.016287 0.359558 O\n0.231216 0.987265 0.862767 O\n0.155215 0.497179 0.348572 O\n0.161193 0.530584 0.865132 O\n0.625534 0.030416 0.334834 O\n0.629643 0.039529 0.833659 O\n0.631998 0.526683 0.362468 O\n0.638599 0.515327 0.856089 O\n0.391015 0.518146 0.912024 O\n0.892670 0.014309 0.396311 O\n0.898101 0.009608 0.901309 O\n0.904884 0.514859 0.388296 O\n0.893818 0.511063 0.895270 O\n0.120217 0.480249 0.093805 O\n0.091744 0.473191 0.616189 O\n0.101520 0.987814 0.103234 O\n0.108030 0.983209 0.614609 O\n0.612781 0.503315 0.115968 O\n0.594454 0.488862 0.611681 O\n0.596760 0.984881 0.073022 O\n0.597607 0.981704 0.574790 O\n0.009161 0.373315 0.265060 O\n0.020596 0.376915 0.803964 O\n0.016472 0.878404 0.301263 O\n0.024900 0.880076 0.796438 O\n0.464713 0.381405 0.308347 O\n0.484174 0.377710 0.767037 O\n0.453780 0.868743 0.284805 O\n0.500684 0.872606 0.774034 O\n0.480073 0.625740 0.721720 O\n0.994984 0.128249 0.230281 O\n0.016756 0.118191 0.752268 O\n0.011356 0.625543 0.221014 O\n0.985551 0.624919 0.724636 O\n0.174355 0.169530 0.019031 O\n0.201322 0.154599 0.543964 O\n0.220333 0.645067 0.058547 O\n0.215181 0.618671 0.508913 O\n0.757098 0.123830 0.036044 O\n0.750469 0.124566 0.539815 O\n0.764144 0.626601 0.035092 O\n0.751103 0.625517 0.541878 O\n0.279898 0.347647 0.510295 O\n0.292368 0.342520 0.005642 O\n0.276810 0.886892 0.484151 O\n0.257288 0.851052 0.056765 O\n0.743745 0.376232 0.464649 O\n0.747675 0.375821 0.977572 O\n0.755005 0.870990 0.452117 O\n0.747646 0.874766 0.956948 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.814394806269983,
"density_atomic": 0.07572047756777603,
"volume": 1954.557139018674,
"volume_molar": 7.9531204152927994,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O84",
"formula_reduced": "SrCa7Ti3Mn5O21",
"formula_anonymous": "AB3C5D7E21",
"energy": -1189.27933471,
"energy_per_atom": -8.035671180472974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.21133471,
"band_gap": 0.2710999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.9997689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.739000Z",
"spacegroup": 1
},
{
"id": "mp-1213596",
"created_at": "2022-09-04T14:44:55.164867Z",
"structure_string": "Fe16 W24 O96\n1.0\n0.000000 -9.460476 0.000000\n-15.280188 0.000000 5.296400\n0.061334 0.000000 -16.121959\nFe W O\n16 24 96\ndirect\n0.973997 0.314690 0.933048 Fe\n0.026003 0.685310 0.066952 Fe\n0.473997 0.685310 0.566952 Fe\n0.526003 0.314690 0.433048 Fe\n0.982819 0.916721 0.810573 Fe\n0.017181 0.083279 0.189427 Fe\n0.482819 0.083279 0.689427 Fe\n0.517181 0.916721 0.310573 Fe\n0.534214 0.819210 0.937884 Fe\n0.465786 0.180790 0.062116 Fe\n0.034214 0.180790 0.562116 Fe\n0.965786 0.819210 0.437884 Fe\n0.539563 0.453595 0.824748 Fe\n0.460437 0.546405 0.175252 Fe\n0.039563 0.546405 0.675252 Fe\n0.960437 0.453595 0.324748 Fe\n0.611576 0.250282 0.889973 W\n0.388424 0.749718 0.110027 W\n0.111576 0.749718 0.610027 W\n0.888424 0.250282 0.389973 W\n0.246869 0.987698 0.994362 W\n0.753131 0.012302 0.005638 W\n0.746869 0.012302 0.505638 W\n0.253131 0.987698 0.494362 W\n0.873256 0.363030 0.723927 W\n0.126744 0.636970 0.276073 W\n0.373256 0.636970 0.776073 W\n0.626744 0.363030 0.223927 W\n0.744865 0.519126 0.516764 W\n0.255135 0.480874 0.483236 W\n0.244865 0.480874 0.983236 W\n0.755135 0.519126 0.016764 W\n0.870259 0.713191 0.861972 W\n0.129741 0.286809 0.138028 W\n0.370259 0.286809 0.638028 W\n0.629741 0.713191 0.361972 W\n0.615951 0.885129 0.734320 W\n0.384049 0.114871 0.265680 W\n0.115951 0.114871 0.765680 W\n0.884049 0.885129 0.234320 W\n0.389893 0.912443 0.992841 O\n0.610107 0.087557 0.007159 O\n0.889893 0.087557 0.507159 O\n0.110107 0.912443 0.492841 O\n0.603569 0.165548 0.783325 O\n0.396431 0.834452 0.216675 O\n0.103569 0.834452 0.716675 O\n0.896431 0.165548 0.283325 O\n0.862346 0.998710 0.909440 O\n0.137654 0.001290 0.090560 O\n0.362346 0.001290 0.590560 O\n0.637654 0.998710 0.409440 O\n0.887688 0.501058 0.583799 O\n0.112312 0.498942 0.416201 O\n0.387688 0.498942 0.916201 O\n0.612312 0.501058 0.083799 O\n0.814376 0.905607 0.500361 O\n0.185624 0.094393 0.499639 O\n0.314376 0.094393 0.999639 O\n0.685624 0.905607 0.000361 O\n0.788027 0.253086 0.935124 O\n0.211973 0.746914 0.064876 O\n0.288027 0.746914 0.564876 O\n0.711973 0.253086 0.435124 O\n0.556110 0.863799 0.832106 O\n0.443890 0.136201 0.167894 O\n0.056110 0.136201 0.667894 O\n0.943890 0.863799 0.332106 O\n0.655899 0.621382 0.574006 O\n0.344101 0.378618 0.425994 O\n0.155899 0.378618 0.925994 O\n0.844101 0.621382 0.074006 O\n0.681597 0.727474 0.881610 O\n0.318403 0.272526 0.118390 O\n0.181597 0.272526 0.618390 O\n0.818403 0.727474 0.381610 O\n0.898964 0.623501 0.759970 O\n0.101036 0.376499 0.240030 O\n0.398964 0.376499 0.740030 O\n0.601036 0.623501 0.259970 O\n0.692833 0.403583 0.734157 O\n0.307167 0.596417 0.265843 O\n0.192833 0.596417 0.765843 O\n0.807167 0.403583 0.234157 O\n0.384501 0.733029 0.874119 O\n0.615499 0.266971 0.125881 O\n0.884501 0.266971 0.625881 O\n0.115499 0.733029 0.374119 O\n0.538471 0.987569 0.734458 O\n0.461529 0.012431 0.265542 O\n0.038471 0.012431 0.765542 O\n0.961529 0.987569 0.234458 O\n0.911268 0.328980 0.817518 O\n0.088732 0.671020 0.182482 O\n0.411268 0.671020 0.682482 O\n0.588732 0.328980 0.317518 O\n0.807650 0.891631 0.735417 O\n0.192350 0.108369 0.264583 O\n0.307650 0.108369 0.764583 O\n0.692350 0.891631 0.235417 O\n0.572396 0.355607 0.878056 O\n0.427604 0.644393 0.121944 O\n0.072396 0.644393 0.621944 O\n0.927604 0.355607 0.378056 O\n0.935713 0.813884 0.850873 O\n0.064287 0.186116 0.149127 O\n0.435713 0.186116 0.649127 O\n0.564287 0.813884 0.350873 O\n0.981891 0.773700 0.538411 O\n0.018109 0.226300 0.461589 O\n0.481891 0.226300 0.961589 O\n0.518109 0.773700 0.038411 O\n0.880964 0.430318 0.996538 O\n0.119036 0.569682 0.003462 O\n0.380964 0.569682 0.503462 O\n0.619036 0.430318 0.496538 O\n0.144696 0.945284 0.894558 O\n0.855304 0.054716 0.105442 O\n0.644696 0.054716 0.605442 O\n0.355304 0.945284 0.394558 O\n0.960651 0.694723 0.953375 O\n0.039349 0.305277 0.046625 O\n0.460651 0.305277 0.546625 O\n0.539349 0.694723 0.453375 O\n0.562897 0.798686 0.635319 O\n0.437103 0.201314 0.364681 O\n0.062897 0.201314 0.864681 O\n0.937103 0.798686 0.135319 O\n0.688690 0.522923 0.912065 O\n0.311310 0.477077 0.087935 O\n0.188690 0.477077 0.587935 O\n0.811310 0.522923 0.412065 O\n0.997424 0.447359 0.719742 O\n0.002576 0.552641 0.280258 O\n0.497424 0.552641 0.780258 O\n0.502576 0.447359 0.219742 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Fe",
"W",
"O"
],
"chemical_system": "Fe-O-W",
"density": 4.881145668848989,
"density_atomic": 0.05843223233910492,
"volume": 2327.482530715911,
"volume_molar": 10.306196629714881,
"formula_full": "Fe16 W24 O96",
"formula_reduced": "Fe2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -1190.20033621,
"energy_per_atom": -8.751473060367646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -981.64033621,
"band_gap": 2.6917,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.804000Z",
"spacegroup": 14
},
{
"id": "mp-1202135",
"created_at": "2022-09-04T14:42:09.209497Z",
"structure_string": "H96 Pt2 C64 S8 N12 O16\n1.0\n0.000000 11.159224 0.000000\n0.007800 0.000000 14.372562\n13.595877 0.000000 -3.866697\nH Pt C S N O\n96 2 64 8 12 16\ndirect\n0.815999 0.646407 0.029738 H\n0.315999 0.853593 0.970262 H\n0.184001 0.353593 0.970262 H\n0.684001 0.146407 0.029738 H\n0.693480 0.727247 0.074987 H\n0.193480 0.772753 0.925013 H\n0.306520 0.272753 0.925013 H\n0.806520 0.227247 0.074987 H\n0.689849 0.605553 0.083774 H\n0.189849 0.894447 0.916226 H\n0.310151 0.394447 0.916226 H\n0.810151 0.105553 0.083774 H\n0.495282 0.612479 0.867957 H\n0.995282 0.887521 0.132043 H\n0.504718 0.387521 0.132043 H\n0.004718 0.112479 0.867957 H\n0.490267 0.580032 0.981685 H\n0.990267 0.919968 0.018315 H\n0.509733 0.419968 0.018315 H\n0.009733 0.080032 0.981685 H\n0.502445 0.704236 0.982657 H\n0.002445 0.795764 0.017343 H\n0.497555 0.295764 0.017343 H\n0.997555 0.204236 0.982657 H\n0.369390 0.646359 0.140207 H\n0.869390 0.853641 0.859793 H\n0.630610 0.353641 0.859793 H\n0.130610 0.146359 0.140207 H\n0.471344 0.726260 0.221172 H\n0.971344 0.773740 0.778828 H\n0.528656 0.273740 0.778828 H\n0.028656 0.226260 0.221172 H\n0.465911 0.600940 0.218537 H\n0.965911 0.899060 0.781463 H\n0.534089 0.399060 0.781463 H\n0.034089 0.100940 0.218537 H\n0.424623 0.652143 0.400400 H\n0.924623 0.847857 0.599600 H\n0.575377 0.347857 0.599600 H\n0.075377 0.152143 0.400400 H\n0.422766 0.777179 0.403603 H\n0.922766 0.722821 0.596397 H\n0.577234 0.222821 0.596397 H\n0.077234 0.277179 0.403603 H\n0.293690 0.723805 0.442559 H\n0.793690 0.776195 0.557441 H\n0.706310 0.276195 0.557441 H\n0.206310 0.223805 0.442559 H\n0.876145 0.556455 0.478517 H\n0.376145 0.943545 0.521483 H\n0.123855 0.443545 0.521483 H\n0.623855 0.056455 0.478517 H\n0.934195 0.523572 0.354946 H\n0.434195 0.976428 0.645054 H\n0.065805 0.476428 0.645054 H\n0.565805 0.023572 0.354946 H\n0.819559 0.614279 0.389454 H\n0.319559 0.885721 0.610546 H\n0.180441 0.385721 0.610546 H\n0.680441 0.114279 0.389454 H\n0.621139 0.565883 0.439712 H\n0.121139 0.934117 0.560288 H\n0.378861 0.434117 0.560288 H\n0.878861 0.065883 0.439712 H\n0.587737 0.439520 0.418261 H\n0.087737 0.060480 0.581739 H\n0.412263 0.560480 0.581739 H\n0.912263 0.939520 0.418261 H\n0.689213 0.499837 0.515697 H\n0.189213 0.000163 0.484303 H\n0.310787 0.500163 0.484303 H\n0.810787 0.999837 0.515697 H\n0.796492 0.442720 0.219347 H\n0.296492 0.057280 0.780653 H\n0.203508 0.557280 0.780653 H\n0.703508 0.942720 0.219347 H\n0.648435 0.408135 0.249760 H\n0.148435 0.091865 0.750240 H\n0.351565 0.591865 0.750240 H\n0.851565 0.908135 0.249760 H\n0.685163 0.533230 0.266129 H\n0.185163 0.966770 0.733871 H\n0.314837 0.466770 0.733871 H\n0.814837 0.033230 0.266129 H\n0.838084 0.379157 0.450688 H\n0.338084 0.120843 0.549312 H\n0.161916 0.620843 0.549312 H\n0.661916 0.879157 0.450688 H\n0.742644 0.318599 0.349514 H\n0.242644 0.181401 0.650486 H\n0.257356 0.681401 0.650486 H\n0.757356 0.818599 0.349514 H\n0.889763 0.359773 0.326777 H\n0.389763 0.140227 0.673223 H\n0.110237 0.640227 0.673223 H\n0.610237 0.859773 0.326777 H\n0.000000 0.500000 -0.000000 Pt\n0.500000 -0.000000 -0.000000 Pt\n0.843250 0.580587 0.828629 C\n0.343250 0.919413 0.171371 C\n0.156750 0.419413 0.171371 C\n0.656750 0.080587 0.828629 C\n0.810760 0.564102 0.724103 C\n0.310760 0.935898 0.275897 C\n0.189240 0.435898 0.275897 C\n0.689240 0.064102 0.724103 C\n0.679705 0.571623 0.753607 C\n0.179705 0.928377 0.246393 C\n0.320295 0.428377 0.246393 C\n0.820295 0.071623 0.753607 C\n0.719911 0.594987 0.858193 C\n0.219911 0.905013 0.141807 C\n0.280089 0.405013 0.141807 C\n0.780089 0.094987 0.858193 C\n0.128368 0.655448 0.188175 C\n0.628368 0.844552 0.811825 C\n0.871632 0.344552 0.811825 C\n0.371632 0.155448 0.188175 C\n0.019754 0.687013 0.249679 C\n0.519754 0.812987 0.750321 C\n0.980246 0.312987 0.750321 C\n0.480246 0.187012 0.249679 C\n0.100425 0.711901 0.339801 C\n0.600425 0.788099 0.660199 C\n0.899575 0.288099 0.660199 C\n0.399575 0.211901 0.339801 C\n0.204390 0.683513 0.272507 C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n",
"nsites": 198,
"nelements": 6,
"elements": [
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt-S",
"density": 1.4742060326354038,
"density_atomic": 0.09078680889043456,
"volume": 2180.9335785659673,
"volume_molar": 6.633277271886249,
"formula_full": "H96 Pt2 C64 S8 N12 O16",
"formula_reduced": "H48PtC32S4(N3O4)2",
"formula_anonymous": "AB4C6D8E32F48",
"energy": -1190.57706862,
"energy_per_atom": -6.013015498080809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1175.56106862,
"band_gap": 1.6557,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.123000Z",
"spacegroup": 14
},
{
"id": "mp-680426",
"created_at": "2022-09-04T14:42:47.929157Z",
"structure_string": "Pu62 Pt40\n1.0\n10.830047 0.000000 -3.133759\n-0.906778 10.792019 -3.133759\n0.000883 0.000960 20.283863\nPu Pt\n62 40\ndirect\n0.166348 0.666348 0.332695 Pu\n0.436893 0.125018 0.424855 Pu\n0.987963 0.299838 0.424855 Pu\n0.563107 0.874982 0.575145 Pu\n0.660058 0.839942 1.000000 Pu\n0.058071 0.356212 0.274082 Pu\n0.356212 0.216011 0.274082 Pu\n0.922239 0.422239 0.844478 Pu\n0.374982 0.063107 0.575145 Pu\n0.849574 0.117798 0.100527 Pu\n0.650426 0.517271 0.899473 Pu\n0.982729 0.849574 0.100527 Pu\n0.799838 0.487963 0.424855 Pu\n0.512037 0.374982 0.575145 Pu\n0.874982 0.012037 0.575145 Pu\n0.558071 0.417869 0.274082 Pu\n0.617798 0.349574 0.100527 Pu\n0.249047 0.382202 0.899473 Pu\n0.941929 0.643788 0.725918 Pu\n0.517271 0.249047 0.899473 Pu\n0.216011 0.917869 0.274082 Pu\n0.716011 0.856212 0.274082 Pu\n0.783989 0.082131 0.725918 Pu\n0.125018 0.987963 0.424855 Pu\n0.012037 0.700162 0.575145 Pu\n0.417869 0.716011 0.274082 Pu\n0.749047 0.017271 0.899473 Pu\n0.487963 0.625018 0.424855 Pu\n0.200162 0.512037 0.575145 Pu\n0.643788 0.783989 0.725918 Pu\n0.856212 0.558071 0.274082 Pu\n0.333652 0.833652 0.667305 Pu\n0.299838 0.436893 0.424855 Pu\n0.482729 0.750953 0.100527 Pu\n0.382202 0.650426 0.899473 Pu\n0.250000 0.750000 0.500000 Pu\n0.441929 0.582131 0.725918 Pu\n0.750953 0.617798 0.100527 Pu\n0.150426 0.882202 0.899473 Pu\n0.422239 0.922239 0.844478 Pu\n0.577761 0.077761 0.155522 Pu\n0.017271 0.150426 0.899473 Pu\n0.582131 0.283989 0.725918 Pu\n0.143788 0.441929 0.725918 Pu\n0.666348 0.166348 0.332695 Pu\n0.917869 0.058071 0.274082 Pu\n0.750000 0.250000 0.500000 Pu\n0.283989 0.143788 0.725918 Pu\n0.117798 0.250953 0.100527 Pu\n0.936893 0.799838 0.424855 Pu\n0.250953 0.982729 0.100527 Pu\n0.882202 0.749047 0.899473 Pu\n0.839942 0.339942 1.000000 Pu\n0.833652 0.333652 0.667305 Pu\n0.349574 0.482729 0.100527 Pu\n0.160058 0.660058 0.000000 Pu\n0.082131 0.941929 0.725918 Pu\n0.077761 0.577761 0.155522 Pu\n0.063107 0.200162 0.575145 Pu\n0.339942 0.160058 0.000000 Pu\n0.625018 0.936893 0.424855 Pu\n0.700162 0.563107 0.575145 Pu\n0.403728 0.903728 0.000000 Pt\n0.392419 0.253986 0.146405 Pt\n0.177147 0.177147 0.354294 Pt\n0.607581 0.746014 0.853595 Pt\n0.967160 0.784395 0.251555 Pt\n0.892419 0.392419 0.146405 Pt\n0.596272 0.096272 1.000000 Pt\n0.467160 0.967160 0.251555 Pt\n0.284395 0.467160 0.251555 Pt\n0.032840 0.215605 0.748445 Pt\n0.677147 0.677147 0.354294 Pt\n0.107581 0.607581 0.853595 Pt\n0.715605 0.532840 0.748445 Pt\n0.322853 0.322853 0.645706 Pt\n0.096272 0.403728 0.000000 Pt\n0.899246 0.899246 0.798492 Pt\n0.753986 0.892419 0.146405 Pt\n0.444512 0.633941 0.578453 Pt\n0.600754 0.600754 0.201508 Pt\n0.253986 0.753986 0.146405 Pt\n0.555488 0.366059 0.421547 Pt\n0.366059 0.866059 0.421547 Pt\n0.399246 0.399246 0.798492 Pt\n0.944512 0.444512 0.578453 Pt\n0.100754 0.100754 0.201508 Pt\n0.246014 0.107581 0.853595 Pt\n0.903728 0.596272 1.000000 Pt\n0.750000 0.750000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.133941 0.944512 0.578453 Pt\n0.746014 0.246014 0.853595 Pt\n0.532840 0.032840 0.748445 Pt\n0.215605 0.715605 0.748445 Pt\n0.784395 0.284395 0.251555 Pt\n0.866059 0.055488 0.421547 Pt\n0.000000 0.000000 0.000000 Pt\n0.633941 0.133941 0.578453 Pt\n0.055488 0.555488 0.421547 Pt\n0.822853 0.822853 0.645706 Pt\n0.250000 0.250000 0.500000 Pt\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Pu",
"Pt"
],
"chemical_system": "Pt-Pu",
"density": 16.061394892052267,
"density_atomic": 0.04302337955220086,
"volume": 2370.8039921931745,
"volume_molar": 13.997367995448274,
"formula_full": "Pu62 Pt40",
"formula_reduced": "Pu31Pt20",
"formula_anonymous": "A20B31",
"energy": -1190.69494413,
"energy_per_atom": -11.673479844411766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1190.69494413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.4688699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.319000Z",
"spacegroup": 140
},
{
"id": "mp-1247694",
"created_at": "2022-09-04T14:45:20.576574Z",
"structure_string": "Ca32 Ti4 Mn28 O88\n1.0\n10.876213 -0.021346 -0.094602\n-0.029005 15.542293 0.022707\n-0.092300 0.015439 10.857113\nCa Ti Mn O\n32 4 28 88\ndirect\n0.998379 0.107603 0.507405 Ca\n0.987459 0.115784 0.013049 Ca\n0.019524 0.627538 0.500800 Ca\n0.018003 0.626094 0.995216 Ca\n0.541668 0.127262 0.480058 Ca\n0.546484 0.124195 0.986538 Ca\n0.521926 0.625014 0.500673 Ca\n0.522873 0.624066 0.998631 Ca\n0.496972 0.391198 0.999548 Ca\n0.492837 0.393212 0.499825 Ca\n0.495056 0.857587 0.003248 Ca\n0.495691 0.857115 0.495870 Ca\n0.966150 0.387274 0.999419 Ca\n0.966227 0.390412 0.505404 Ca\n0.968218 0.866947 0.004306 Ca\n0.968928 0.870692 0.515312 Ca\n0.233113 0.394406 0.258835 Ca\n0.235323 0.399101 0.760016 Ca\n0.229444 0.862767 0.259713 Ca\n0.227272 0.870244 0.747335 Ca\n0.733872 0.387746 0.250081 Ca\n0.731585 0.388276 0.754298 Ca\n0.730499 0.863766 0.248497 Ca\n0.737580 0.861392 0.750248 Ca\n0.225985 0.120089 0.243890 Ca\n0.221496 0.111411 0.722771 Ca\n0.271096 0.627442 0.261568 Ca\n0.269150 0.628518 0.758180 Ca\n0.777011 0.116659 0.250942 Ca\n0.781734 0.123527 0.753943 Ca\n0.769095 0.625510 0.256821 Ca\n0.771077 0.624589 0.756282 Ca\n0.990306 0.986990 0.261237 Ti\n0.230234 0.993394 0.011770 Ti\n0.264823 0.232811 0.934790 Ti\n0.988917 0.255863 0.274229 Ti\n0.992266 0.994708 0.754775 Mn\n0.000772 0.503288 0.252595 Mn\n0.000826 0.503060 0.751166 Mn\n0.503457 0.993014 0.234139 Mn\n0.507145 0.986259 0.735179 Mn\n0.497850 0.504139 0.251733 Mn\n0.498431 0.503954 0.753265 Mn\n0.243210 0.996205 0.505414 Mn\n0.249939 0.507297 0.008323 Mn\n0.251002 0.502708 0.504732 Mn\n0.745517 0.995862 0.992335 Mn\n0.741608 0.998117 0.498767 Mn\n0.749924 0.503632 0.004476 Mn\n0.748719 0.503968 0.502809 Mn\n0.266420 0.244922 0.453324 Mn\n0.250532 0.749716 0.006190 Mn\n0.252019 0.749560 0.506130 Mn\n0.756259 0.250837 0.004037 Mn\n0.749290 0.252264 0.506223 Mn\n0.750662 0.745934 0.002088 Mn\n0.750316 0.746911 0.502269 Mn\n0.990599 0.257023 0.755209 Mn\n0.000648 0.746015 0.252659 Mn\n0.002904 0.748794 0.753412 Mn\n0.522232 0.255255 0.253117 Mn\n0.515530 0.253246 0.751793 Mn\n0.499327 0.746301 0.252885 Mn\n0.499316 0.746245 0.754270 Mn\n0.108657 0.776413 0.107663 O\n0.108524 0.773925 0.606735 O\n0.586705 0.258215 0.093073 O\n0.578714 0.257421 0.582165 O\n0.610492 0.763383 0.112562 O\n0.608840 0.765314 0.614239 O\n0.404837 0.194890 0.344995 O\n0.394999 0.178705 0.853294 O\n0.395912 0.728822 0.399567 O\n0.396933 0.729277 0.901871 O\n0.922580 0.239621 0.426437 O\n0.912113 0.239910 0.921109 O\n0.895059 0.728434 0.394074 O\n0.895293 0.730176 0.895536 O\n0.162029 0.253506 0.291976 O\n0.171281 0.249491 0.793267 O\n0.148939 0.733357 0.355258 O\n0.149509 0.734417 0.856235 O\n0.664589 0.223861 0.346195 O\n0.659334 0.225459 0.857987 O\n0.642941 0.727890 0.358826 O\n0.644510 0.725847 0.858731 O\n0.356782 0.773194 0.146784 O\n0.356698 0.771400 0.649962 O\n0.858512 0.271171 0.157307 O\n0.841740 0.276284 0.657472 O\n0.858926 0.769768 0.145109 O\n0.860139 0.768848 0.643816 O\n0.356969 0.482484 0.145802 O\n0.356806 0.485489 0.645976 O\n0.353925 0.022913 0.133121 O\n0.348484 0.996766 0.661191 O\n0.859108 0.481152 0.145836 O\n0.857595 0.481719 0.645405 O\n0.854149 0.979524 0.146277 O\n0.844670 0.977835 0.647761 O\n0.148070 0.006465 0.354397 O\n0.146309 0.022315 0.865862 O\n0.148058 0.519274 0.355475 O\n0.147742 0.518291 0.858308 O\n0.635268 0.028100 0.348335 O\n0.632408 0.029442 0.842364 O\n0.643049 0.520039 0.358023 O\n0.642452 0.519591 0.859838 O\n0.394906 0.520232 0.398215 O\n0.392545 0.515709 0.899059 O\n0.888248 0.011139 0.395274 O\n0.890240 0.016214 0.894041 O\n0.896732 0.520639 0.396372 O\n0.894930 0.517357 0.896003 O\n0.108476 0.474450 0.107659 O\n0.108890 0.478038 0.607606 O\n0.101445 0.976164 0.110810 O\n0.095897 0.984238 0.616002 O\n0.609217 0.484671 0.114167 O\n0.608301 0.485419 0.613782 O\n0.597460 0.988516 0.081228 O\n0.585603 0.991845 0.579189 O\n0.004356 0.380321 0.290141 O\n0.013777 0.378710 0.786012 O\n0.003316 0.869948 0.293377 O\n0.007739 0.871656 0.792228 O\n0.496886 0.376338 0.282288 O\n0.495196 0.377345 0.781232 O\n0.504952 0.870794 0.281701 O\n0.512352 0.871247 0.792104 O\n0.486229 0.624716 0.211843 O\n0.485959 0.626067 0.714561 O\n0.996535 0.127569 0.232246 O\n0.996474 0.134212 0.716123 O\n0.992988 0.625263 0.209446 O\n0.994281 0.624704 0.715380 O\n0.200736 0.152341 0.036909 O\n0.228979 0.127397 0.514947 O\n0.235313 0.631320 0.044611 O\n0.237024 0.627366 0.541913 O\n0.756093 0.125442 0.038378 O\n0.752426 0.124893 0.537858 O\n0.745748 0.623852 0.040853 O\n0.743264 0.625145 0.540640 O\n0.273187 0.368056 0.478849 O\n0.289642 0.339817 0.991490 O\n0.280500 0.880070 0.467534 O\n0.277974 0.886290 0.965957 O\n0.748947 0.377254 0.465760 O\n0.748281 0.376250 0.970711 O\n0.745839 0.873108 0.464555 O\n0.749202 0.871472 0.964423 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.9995961201637096,
"density_atomic": 0.08282682645930173,
"volume": 1835.154218720279,
"volume_molar": 7.270761198316676,
"formula_full": "Ca32 Ti4 Mn28 O88",
"formula_reduced": "Ca8TiMn7O22",
"formula_anonymous": "AB7C8D22",
"energy": -1190.77755888,
"energy_per_atom": -7.834062887368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1083.61755888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.028000Z",
"spacegroup": 1
},
{
"id": "mp-1197741",
"created_at": "2022-09-04T14:40:26.415111Z",
"structure_string": "Mo8 P16 H144 C48 Cl16\n1.0\n13.065639 0.000000 0.000000\n0.000000 13.065639 -0.000000\n0.000000 -0.000000 21.180614\nMo P H C Cl\n8 16 144 48 16\ndirect\n0.247212 0.321894 0.236204 Mo\n0.752788 0.678106 0.736204 Mo\n0.821894 0.252788 0.486204 Mo\n0.178106 0.747212 0.986204 Mo\n0.678106 0.752788 0.263796 Mo\n0.321894 0.247212 0.763796 Mo\n0.252788 0.821894 0.513796 Mo\n0.747212 0.178106 0.013796 Mo\n0.123904 0.210804 0.174814 P\n0.876096 0.789196 0.674814 P\n0.710804 0.376096 0.424814 P\n0.289196 0.623904 0.924814 P\n0.789196 0.876096 0.325186 P\n0.210804 0.123904 0.825186 P\n0.376096 0.710804 0.575186 P\n0.623904 0.289196 0.075186 P\n0.219914 0.437503 0.330320 P\n0.780086 0.562496 0.830320 P\n0.937504 0.280086 0.580320 P\n0.062497 0.719914 0.080320 P\n0.562496 0.780086 0.169680 P\n0.437503 0.219914 0.669680 P\n0.280086 0.937504 0.419680 P\n0.719914 0.062497 0.919680 P\n0.207648 0.194782 0.072472 H\n0.792352 0.805218 0.572472 H\n0.694782 0.292352 0.322472 H\n0.305218 0.707648 0.822472 H\n0.805218 0.792352 0.427528 H\n0.194782 0.207648 0.927528 H\n0.292352 0.694782 0.677528 H\n0.707648 0.305218 0.177528 H\n0.092827 0.267885 0.067099 H\n0.907173 0.732115 0.567099 H\n0.767885 0.407173 0.317099 H\n0.232115 0.592827 0.817099 H\n0.732115 0.907173 0.432901 H\n0.267885 0.092827 0.932901 H\n0.407173 0.767885 0.682901 H\n0.592827 0.232115 0.182901 H\n0.086038 0.131381 0.071686 H\n0.913962 0.868619 0.571686 H\n0.631381 0.413962 0.321686 H\n0.368619 0.586038 0.821686 H\n0.868619 0.913962 0.428314 H\n0.131381 0.086038 0.928314 H\n0.413962 0.631381 0.678314 H\n0.586038 0.368619 0.178314 H\n0.999136 0.338995 0.209220 H\n0.000864 0.661005 0.709220 H\n0.838995 0.500864 0.459220 H\n0.161005 0.499136 0.959220 H\n0.661005 0.000864 0.290780 H\n0.338995 0.999136 0.790780 H\n0.500864 0.838995 0.540780 H\n0.499136 0.161005 0.040780 H\n0.953790 0.213211 0.224845 H\n0.046210 0.786789 0.724845 H\n0.713211 0.546210 0.474845 H\n0.286789 0.453790 0.974845 H\n0.786789 0.046210 0.275155 H\n0.213211 0.953790 0.775155 H\n0.546210 0.713211 0.525155 H\n0.453790 0.286789 0.025155 H\n0.948112 0.263535 0.146481 H\n0.051888 0.736465 0.646481 H\n0.763535 0.551888 0.396481 H\n0.236465 0.448112 0.896481 H\n0.736465 0.051888 0.353519 H\n0.263535 0.948112 0.853519 H\n0.551888 0.763535 0.603519 H\n0.448112 0.236465 0.103519 H\n0.125586 0.077696 0.253791 H\n0.874414 0.922304 0.753791 H\n0.577696 0.374414 0.503791 H\n0.422304 0.625586 0.003791 H\n0.922304 0.874414 0.246209 H\n0.077696 0.125586 0.746209 H\n0.374414 0.577696 0.496209 H\n0.625586 0.422304 0.996209 H\n0.178841 0.033030 0.181744 H\n0.821159 0.966970 0.681744 H\n0.533030 0.321159 0.431744 H\n0.466970 0.678841 0.931744 H\n0.966970 0.821159 0.318256 H\n0.033030 0.178841 0.818256 H\n0.321159 0.533030 0.568256 H\n0.678841 0.466970 0.068256 H\n0.042209 0.042349 0.189907 H\n0.957791 0.957651 0.689907 H\n0.542349 0.457791 0.439907 H\n0.457651 0.542209 0.939907 H\n0.957651 0.957791 0.310093 H\n0.042349 0.042209 0.810093 H\n0.457791 0.542349 0.560093 H\n0.542209 0.457651 0.060093 H\n0.308067 0.383021 0.426243 H\n0.691933 0.616979 0.926243 H\n0.883021 0.191933 0.676243 H\n0.116979 0.808067 0.176243 H\n0.616979 0.691933 0.073757 H\n0.383021 0.308067 0.573757 H\n0.191933 0.883021 0.323757 H\n0.808067 0.116979 0.823757 H\n0.204086 0.300699 0.406871 H\n0.795914 0.699301 0.906871 H\n0.800699 0.295914 0.656871 H\n0.199301 0.704086 0.156871 H\n0.699301 0.795914 0.093129 H\n0.300699 0.204086 0.593129 H\n0.295914 0.800699 0.343129 H\n0.704086 0.199301 0.843129 H\n0.179343 0.421513 0.443143 H\n0.820657 0.578487 0.943143 H\n0.921513 0.320657 0.693143 H\n0.078487 0.679343 0.193143 H\n0.578487 0.820657 0.056857 H\n0.421513 0.179343 0.556857 H\n0.320657 0.921513 0.306857 H\n0.679343 0.078487 0.806857 H\n0.037058 0.422399 0.347808 H\n0.962942 0.577601 0.847808 H\n0.922399 0.462942 0.597808 H\n0.077601 0.537058 0.097808 H\n0.577601 0.962942 0.152192 H\n0.422399 0.037058 0.652192 H\n0.462942 0.922399 0.402192 H\n0.537058 0.077601 0.902192 H\n0.063006 0.497340 0.279153 H\n0.936994 0.502660 0.779153 H\n0.997340 0.436994 0.529153 H\n0.002660 0.563006 0.029153 H\n0.502660 0.936994 0.220847 H\n0.497340 0.063006 0.720847 H\n0.436994 0.997340 0.470847 H\n0.563006 0.002660 0.970847 H\n0.077233 0.552641 0.356072 H\n0.922767 0.447359 0.856072 H\n0.052641 0.422767 0.606072 H\n0.947359 0.577233 0.106072 H\n0.447359 0.922767 0.143928 H\n0.552641 0.077233 0.643928 H\n0.422767 0.052641 0.393928 H\n0.577233 0.947359 0.893928 H\n0.297088 0.590525 0.288209 H\n0.702912 0.409475 0.788209 H\n0.090525 0.202912 0.538209 H\n0.909475 0.797088 0.038209 H\n0.409475 0.702912 0.211791 H\n0.590525 0.297088 0.711791 H\n0.202912 0.090525 0.461791 H\n0.797088 0.909475 0.961791 H\n0.374599 0.536175 0.348181 H\n0.625401 0.463825 0.848181 H\n0.036175 0.125401 0.598181 H\n0.963825 0.874599 0.098181 H\n0.463825 0.625401 0.151819 H\n0.536175 0.374599 0.651819 H\n0.125401 0.036175 0.401819 H\n0.874599 0.963825 0.901819 H\n0.263494 0.608890 0.369851 H\n0.736506 0.391110 0.869851 H\n0.108890 0.236506 0.619851 H\n0.891110 0.763494 0.119851 H\n0.391110 0.736506 0.130149 H\n0.608890 0.263494 0.630149 H\n0.236506 0.108890 0.380149 H\n0.763494 0.891110 0.880149 H\n0.127704 0.199361 0.088266 C\n0.872296 0.800639 0.588266 C\n0.699361 0.372296 0.338266 C\n0.300639 0.627704 0.838266 C\n0.800639 0.872296 0.411734 C\n0.199361 0.127704 0.911734 C\n0.372296 0.699361 0.661734 C\n0.627704 0.300639 0.161734 C\n0.993632 0.261167 0.190071 C\n0.006368 0.738833 0.690071 C\n0.761167 0.506368 0.440071 C\n0.238833 0.493632 0.940071 C\n0.738833 0.006368 0.309929 C\n0.261167 0.993632 0.809929 C\n0.506368 0.761167 0.559929 C\n0.493632 0.238833 0.059929 C\n0.115867 0.077842 0.202291 C\n0.884133 0.922158 0.702291 C\n0.577842 0.384133 0.452291 C\n0.422158 0.615867 0.952291 C\n0.922158 0.884133 0.297709 C\n0.077842 0.115867 0.797709 C\n0.384133 0.577842 0.547709 C\n0.615867 0.422158 0.047709 C\n0.228690 0.380695 0.409606 C\n0.771310 0.619305 0.909606 C\n0.880695 0.271310 0.659606 C\n0.119305 0.728690 0.159606 C\n0.619305 0.771310 0.090394 C\n0.380695 0.228690 0.590394 C\n0.271310 0.880695 0.340394 C\n0.728690 0.119305 0.840394 C\n0.086244 0.482456 0.327951 C\n0.913756 0.517544 0.827951 C\n0.982456 0.413756 0.577951 C\n0.017544 0.586244 0.077951 C\n0.517544 0.913756 0.172049 C\n0.482456 0.086244 0.672049 C\n0.413756 0.982456 0.422049 C\n0.586244 0.017544 0.922049 C\n0.295714 0.555221 0.335104 C\n0.704286 0.444779 0.835104 C\n0.055221 0.204286 0.585104 C\n0.944779 0.795714 0.085104 C\n0.444779 0.704286 0.164896 C\n0.555221 0.295714 0.664896 C\n0.204286 0.055221 0.414896 C\n0.795714 0.944779 0.914896 C\n0.343736 0.188738 0.286301 Cl\n0.656264 0.811262 0.786301 Cl\n0.688738 0.156264 0.536301 Cl\n0.311262 0.843736 0.036301 Cl\n0.811262 0.656264 0.213699 Cl\n0.188738 0.343736 0.713699 Cl\n0.156264 0.688738 0.463699 Cl\n0.843736 0.311262 0.963699 Cl\n0.245785 0.459503 0.161431 Cl\n0.754215 0.540497 0.661431 Cl\n0.959503 0.254215 0.411431 Cl\n0.040497 0.745785 0.911431 Cl\n0.540497 0.754215 0.338569 Cl\n0.459503 0.245785 0.838569 Cl\n0.254215 0.959503 0.588569 Cl\n0.745785 0.040497 0.088569 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Mo",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-P",
"density": 1.1720085757500573,
"density_atomic": 0.0641635124437112,
"volume": 3615.7621545972397,
"volume_molar": 9.385615797269594,
"formula_full": "Mo8 P16 H144 C48 Cl16",
"formula_reduced": "MoP2H18(C3Cl)2",
"formula_anonymous": "AB2C2D6E18",
"energy": -1191.2850730500002,
"energy_per_atom": -5.134849452801725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1181.46107305,
"band_gap": 1.2965,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0000039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.185000Z",
"spacegroup": 96
},
{
"id": "mp-1204663",
"created_at": "2022-09-04T14:39:40.546595Z",
"structure_string": "Hf8 H112 C32 N8 O8 F40\n1.0\n-0.000000 -9.842486 0.000000\n-10.043402 -0.000000 0.000000\n0.000000 0.000000 -20.026884\nHf H C N O F\n8 112 32 8 8 40\ndirect\n0.403812 0.961843 0.924625 Hf\n0.096188 0.461843 0.075375 Hf\n0.903812 0.038157 0.575375 Hf\n0.596188 0.538157 0.424625 Hf\n0.596188 0.038157 0.075375 Hf\n0.903812 0.538157 0.924625 Hf\n0.096188 0.961843 0.424625 Hf\n0.403812 0.461843 0.575375 Hf\n0.269577 0.737535 0.997911 H\n0.230423 0.237535 0.002089 H\n0.769577 0.262465 0.502089 H\n0.730423 0.762465 0.497911 H\n0.730423 0.262465 0.002089 H\n0.769577 0.762465 0.997911 H\n0.230423 0.737535 0.497911 H\n0.269577 0.237535 0.502089 H\n0.189427 0.760675 0.930870 H\n0.310573 0.260675 0.069130 H\n0.689427 0.239325 0.569130 H\n0.810573 0.739325 0.430870 H\n0.810573 0.239325 0.069130 H\n0.689427 0.739325 0.930870 H\n0.310573 0.760675 0.430870 H\n0.189427 0.260675 0.569130 H\n0.366934 0.585463 0.758227 H\n0.133066 0.085463 0.241773 H\n0.866934 0.414537 0.741773 H\n0.633066 0.914537 0.258227 H\n0.633066 0.414537 0.241773 H\n0.866934 0.914537 0.758227 H\n0.133066 0.585463 0.258227 H\n0.366934 0.085463 0.741773 H\n0.295603 0.627390 0.838811 H\n0.204397 0.127390 0.161189 H\n0.795603 0.372610 0.661189 H\n0.704397 0.872610 0.338811 H\n0.704397 0.372610 0.161189 H\n0.795603 0.872610 0.838811 H\n0.204397 0.627390 0.338811 H\n0.295603 0.127390 0.661189 H\n0.473663 0.648741 0.824050 H\n0.026337 0.148741 0.175950 H\n0.973663 0.351259 0.675950 H\n0.526337 0.851259 0.324050 H\n0.526337 0.351259 0.175950 H\n0.973663 0.851259 0.824050 H\n0.026337 0.648741 0.324050 H\n0.473663 0.148741 0.675950 H\n0.269473 0.366885 0.767340 H\n0.230527 0.866885 0.232660 H\n0.769473 0.633115 0.732660 H\n0.730527 0.133115 0.267340 H\n0.730527 0.633115 0.232660 H\n0.769473 0.133115 0.767340 H\n0.230527 0.366885 0.267340 H\n0.269473 0.866885 0.732660 H\n0.310109 0.263609 0.838445 H\n0.189891 0.763609 0.161555 H\n0.810109 0.736391 0.661555 H\n0.689891 0.236391 0.338445 H\n0.689891 0.736391 0.161555 H\n0.810109 0.236391 0.838445 H\n0.189891 0.263609 0.338445 H\n0.310109 0.763609 0.661555 H\n0.200251 0.405673 0.848360 H\n0.299749 0.905673 0.151640 H\n0.700251 0.594327 0.651640 H\n0.799749 0.094327 0.348360 H\n0.799749 0.594327 0.151640 H\n0.700251 0.094327 0.848360 H\n0.299749 0.405673 0.348360 H\n0.200251 0.905673 0.651640 H\n0.506311 0.396937 0.744816 H\n0.993689 0.896937 0.255184 H\n0.006311 0.603063 0.755184 H\n0.493689 0.103063 0.244816 H\n0.493689 0.603063 0.255184 H\n0.006311 0.103063 0.744816 H\n0.993689 0.396937 0.244816 H\n0.506311 0.896937 0.755184 H\n0.618457 0.454763 0.809954 H\n0.881543 0.954763 0.190046 H\n0.118457 0.545237 0.690046 H\n0.381543 0.045237 0.309954 H\n0.381543 0.545237 0.190046 H\n0.118457 0.045237 0.809954 H\n0.881543 0.454763 0.309954 H\n0.618457 0.954763 0.690046 H\n0.543648 0.290565 0.815124 H\n0.956352 0.790565 0.184876 H\n0.043648 0.709435 0.684876 H\n0.456352 0.209435 0.315124 H\n0.456352 0.709435 0.184876 H\n0.043648 0.209435 0.815124 H\n0.956352 0.290565 0.315124 H\n0.543648 0.790565 0.684876 H\n0.529353 0.508882 0.917857 H\n0.970647 0.008882 0.082143 H\n0.029353 0.491118 0.582143 H\n0.470647 0.991118 0.417857 H\n0.470647 0.491118 0.082143 H\n0.029353 0.991118 0.917857 H\n0.970647 0.508882 0.417857 H\n0.529353 0.008882 0.582143 H\n0.350737 0.488816 0.935132 H\n0.149263 0.988816 0.064868 H\n0.850737 0.511184 0.564868 H\n0.649263 0.011184 0.435132 H\n0.649263 0.511184 0.064868 H\n0.850737 0.011184 0.935132 H\n0.149263 0.488816 0.435132 H\n0.350737 0.988816 0.564868 H\n0.457682 0.345229 0.924183 H\n0.042318 0.845229 0.075817 H\n0.957682 0.654771 0.575817 H\n0.542318 0.154771 0.424183 H\n0.542318 0.654771 0.075817 H\n0.957682 0.154771 0.924183 H\n0.042318 0.345229 0.424183 H\n0.457682 0.845229 0.575817 H\n0.384229 0.588439 0.812259 C\n0.115771 0.088439 0.187741 C\n0.884229 0.411561 0.687741 C\n0.615771 0.911561 0.312259 C\n0.615771 0.411561 0.187741 C\n0.884229 0.911561 0.812259 C\n0.115771 0.588439 0.312259 C\n0.384229 0.088439 0.687741 C\n0.287587 0.364782 0.821337 C\n0.212413 0.864782 0.178663 C\n0.787587 0.635218 0.678663 C\n0.712413 0.135218 0.321337 C\n0.712413 0.635218 0.178663 C\n0.787587 0.135218 0.821337 C\n0.212413 0.364782 0.321337 C\n0.287587 0.864782 0.678663 C\n0.529507 0.393315 0.798268 C\n0.970493 0.893315 0.201732 C\n0.029507 0.606685 0.701732 C\n0.470493 0.106685 0.298268 C\n0.470493 0.606685 0.201732 C\n0.029507 0.106685 0.798268 C\n0.970493 0.393315 0.298268 C\n0.529507 0.893315 0.701732 C\n0.438948 0.448268 0.908763 C\n0.061052 0.948268 0.091237 C\n0.938948 0.551732 0.591237 C\n0.561052 0.051732 0.408763 C\n0.561052 0.551732 0.091237 C\n0.938948 0.051732 0.908763 C\n0.061052 0.448268 0.408763 C\n0.438948 0.948268 0.591237 C\n0.409963 0.448942 0.835318 N\n0.090037 0.948942 0.164682 N\n0.909963 0.551058 0.664682 N\n0.590037 0.051058 0.335318 N\n0.590037 0.551058 0.164682 N\n0.909963 0.051058 0.835318 N\n0.090037 0.448942 0.335318 N\n0.409963 0.948942 0.664682 N\n0.263637 0.797165 0.958563 O\n0.236363 0.297165 0.041437 O\n0.763637 0.202835 0.541437 O\n0.736363 0.702835 0.458563 O\n0.736363 0.202835 0.041437 O\n0.763637 0.702835 0.958563 O\n0.236363 0.797165 0.458563 O\n0.263637 0.297165 0.541437 O\n0.440550 0.914439 0.027703 F\n0.059450 0.414439 0.972297 F\n0.940550 0.085561 0.472297 F\n0.559450 0.585561 0.527703 F\n0.559450 0.085561 0.972297 F\n0.940550 0.585561 0.027703 F\n0.059450 0.914439 0.527703 F\n0.440550 0.414439 0.472297 F\n0.470884 0.086167 0.854056 F\n0.029116 0.586167 0.145944 F\n0.970884 0.913833 0.645944 F\n0.529116 0.413833 0.354056 F\n0.529116 0.913833 0.145944 F\n0.970884 0.413833 0.854056 F\n0.029116 0.086167 0.354056 F\n0.470884 0.586167 0.645944 F\n0.286174 0.907474 0.847424 F\n0.213826 0.407474 0.152576 F\n0.786174 0.092526 0.652576 F\n0.713826 0.592526 0.347424 F\n0.713826 0.092526 0.152576 F\n0.786174 0.592526 0.847424 F\n0.213826 0.907474 0.347424 F\n0.286174 0.407474 0.652576 F\n0.266201 0.095739 0.956192 F\n0.233799 0.595739 0.043808 F\n0.766201 0.904261 0.543808 F\n0.733799 0.404261 0.456192 F\n0.733799 0.904261 0.043808 F\n0.766201 0.404261 0.956192 F\n0.233799 0.095739 0.456192 F\n0.266201 0.595739 0.543808 F\n0.550845 0.828803 0.902893 F\n0.949155 0.328803 0.097107 F\n0.050845 0.171197 0.597107 F\n0.449155 0.671197 0.402893 F\n0.449155 0.171197 0.097107 F\n0.050845 0.671197 0.902893 F\n0.949155 0.828803 0.402893 F\n0.550845 0.328803 0.597107 F\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Hf",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Hf-N-O",
"density": 2.4535573643275916,
"density_atomic": 0.10506650859606198,
"volume": 1979.698409886974,
"volume_molar": 5.731741580138237,
"formula_full": "Hf8 H112 C32 N8 O8 F40",
"formula_reduced": "HfH14C4NOF5",
"formula_anonymous": "ABCD4E5F14",
"energy": -1191.67354013,
"energy_per_atom": -5.729199712163462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1164.80954013,
"band_gap": 6.6662,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.812000Z",
"spacegroup": 61
},
{
"id": "mp-1247614",
"created_at": "2022-09-04T14:47:55.096315Z",
"structure_string": "Ca32 Ti12 Mn20 O84\n1.0\n11.149354 -0.042988 -0.131916\n-0.058359 15.464355 -0.008642\n-0.129132 -0.002747 11.121044\nCa Ti Mn O\n32 12 20 84\ndirect\n0.974567 0.122597 0.531545 Ca\n0.978549 0.118690 0.024092 Ca\n0.996931 0.619556 0.526434 Ca\n0.994594 0.618146 0.001145 Ca\n0.539634 0.120038 0.482290 Ca\n0.540594 0.124215 0.986489 Ca\n0.533533 0.627356 0.513314 Ca\n0.544613 0.621705 0.971851 Ca\n0.509477 0.388763 0.987831 Ca\n0.487281 0.376079 0.523285 Ca\n0.535538 0.857907 0.975220 Ca\n0.489384 0.863586 0.500163 Ca\n0.963507 0.387076 0.007927 Ca\n0.956304 0.386209 0.510049 Ca\n0.956548 0.878404 0.997168 Ca\n0.964953 0.868460 0.515302 Ca\n0.243670 0.390554 0.225419 Ca\n0.233048 0.403292 0.759740 Ca\n0.241291 0.880983 0.275492 Ca\n0.229708 0.863326 0.720199 Ca\n0.745982 0.375405 0.251653 Ca\n0.724628 0.388604 0.762325 Ca\n0.741956 0.861831 0.241585 Ca\n0.717874 0.864893 0.736862 Ca\n0.223451 0.121322 0.217367 Ca\n0.228869 0.115219 0.733074 Ca\n0.244702 0.618370 0.273580 Ca\n0.263200 0.625436 0.718784 Ca\n0.765790 0.121243 0.252064 Ca\n0.765053 0.127342 0.753896 Ca\n0.768524 0.612788 0.256436 Ca\n0.771173 0.625496 0.751981 Ca\n0.988639 0.994918 0.265662 Ti\n0.982772 0.994035 0.757357 Ti\n0.002095 0.498866 0.258852 Ti\n0.241333 0.973373 0.019312 Ti\n0.232649 0.002776 0.507500 Ti\n0.253171 0.521655 0.007037 Ti\n0.263681 0.245054 0.938652 Ti\n0.255515 0.238967 0.440302 Ti\n0.264863 0.743321 0.978960 Ti\n0.988279 0.251933 0.271875 Ti\n0.994319 0.257561 0.777207 Ti\n0.999402 0.746973 0.271662 Ti\n0.994296 0.499262 0.757535 Mn\n0.501296 0.989112 0.223387 Mn\n0.499012 0.999578 0.721636 Mn\n0.504730 0.489702 0.247781 Mn\n0.493292 0.501976 0.750488 Mn\n0.232184 0.488667 0.507192 Mn\n0.741584 0.000649 0.988863 Mn\n0.742592 0.995693 0.487234 Mn\n0.751336 0.502056 0.004600 Mn\n0.738718 0.498176 0.506602 Mn\n0.244999 0.743844 0.491432 Mn\n0.745271 0.250513 0.007794 Mn\n0.742960 0.249866 0.504288 Mn\n0.760214 0.747806 0.998185 Mn\n0.749714 0.747882 0.501228 Mn\n0.000896 0.751673 0.752553 Mn\n0.503742 0.256778 0.260475 Mn\n0.507809 0.247248 0.756582 Mn\n0.514439 0.750580 0.262394 Mn\n0.497768 0.747350 0.742963 Mn\n0.098142 0.769494 0.605179 O\n0.561330 0.258544 0.094201 O\n0.566718 0.247914 0.590869 O\n0.606646 0.764814 0.118809 O\n0.605782 0.763459 0.595701 O\n0.384168 0.185156 0.365849 O\n0.388096 0.184235 0.867385 O\n0.407981 0.694666 0.368155 O\n0.411664 0.733073 0.924432 O\n0.924481 0.240274 0.415845 O\n0.923489 0.239417 0.916955 O\n0.910518 0.728518 0.402071 O\n0.916459 0.738725 0.902172 O\n0.168370 0.252959 0.297343 O\n0.176064 0.255143 0.794210 O\n0.165841 0.749308 0.313268 O\n0.175506 0.741626 0.845699 O\n0.658121 0.228365 0.349273 O\n0.661131 0.232525 0.853986 O\n0.662970 0.723334 0.349361 O\n0.643472 0.732416 0.849234 O\n0.355437 0.758189 0.640164 O\n0.857703 0.264078 0.159240 O\n0.874925 0.265991 0.656760 O\n0.891434 0.777321 0.146790 O\n0.849048 0.774085 0.643677 O\n0.357520 0.512185 0.162810 O\n0.347597 0.489336 0.640418 O\n0.354035 0.028903 0.117111 O\n0.364573 0.043321 0.602902 O\n0.866121 0.481586 0.152232 O\n0.845646 0.477084 0.643362 O\n0.862766 0.978125 0.160821 O\n0.859437 0.978206 0.654866 O\n0.176212 0.017568 0.350433 O\n0.236237 0.994533 0.860290 O\n0.160230 0.492924 0.346364 O\n0.161707 0.527415 0.866193 O\n0.628518 0.029537 0.336882 O\n0.625022 0.040233 0.835164 O\n0.630284 0.521839 0.360841 O\n0.640748 0.516036 0.855670 O\n0.395198 0.516152 0.912619 O\n0.900137 0.017232 0.402153 O\n0.897768 0.014186 0.899520 O\n0.907586 0.516848 0.391237 O\n0.895178 0.511102 0.898794 O\n0.118856 0.476259 0.097946 O\n0.092668 0.473073 0.617714 O\n0.101129 0.989702 0.097592 O\n0.109855 0.988056 0.613184 O\n0.606982 0.494988 0.111793 O\n0.594240 0.485180 0.612803 O\n0.595164 0.983886 0.074872 O\n0.601448 0.979612 0.577468 O\n0.005361 0.372777 0.276412 O\n0.018144 0.376244 0.803254 O\n0.021169 0.879080 0.302093 O\n0.028739 0.882432 0.797420 O\n0.449262 0.379255 0.311551 O\n0.487957 0.376665 0.777414 O\n0.454790 0.869737 0.285756 O\n0.493287 0.873397 0.770748 O\n0.479383 0.623833 0.720848 O\n0.003056 0.126666 0.231568 O\n0.012831 0.122438 0.743078 O\n0.011890 0.625272 0.220494 O\n0.987413 0.623882 0.726673 O\n0.177116 0.176522 0.033145 O\n0.182099 0.158718 0.532746 O\n0.223981 0.641630 0.057947 O\n0.217190 0.614273 0.508482 O\n0.752867 0.124435 0.041005 O\n0.754170 0.124665 0.540020 O\n0.760533 0.624893 0.039202 O\n0.749610 0.624636 0.541991 O\n0.272310 0.347055 0.506542 O\n0.292661 0.353642 0.998146 O\n0.278965 0.889938 0.487143 O\n0.262984 0.854285 0.053662 O\n0.748634 0.374084 0.462267 O\n0.746403 0.375085 0.977242 O\n0.757599 0.870848 0.450239 O\n0.748451 0.876731 0.955690 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.7240645703296624,
"density_atomic": 0.07719705018260256,
"volume": 1917.1717008605838,
"volume_molar": 7.800998543020978,
"formula_full": "Ca32 Ti12 Mn20 O84",
"formula_reduced": "Ca8Ti3Mn5O21",
"formula_anonymous": "A3B5C8D21",
"energy": -1191.93625345,
"energy_per_atom": -8.053623334121623,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1100.86825345,
"band_gap": 0.2751999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.352000Z",
"spacegroup": 1
},
{
"id": "mp-1200737",
"created_at": "2022-09-04T14:48:13.818108Z",
"structure_string": "Cr4 C128 O20\n1.0\n16.269150 0.000000 0.000000\n0.000000 9.246097 0.000000\n0.000000 8.538475 17.531859\nCr C O\n4 128 20\ndirect\n0.478855 0.850789 0.504804 Cr\n0.021145 0.850789 0.004804 Cr\n0.521145 0.149211 0.495196 Cr\n0.978855 0.149211 0.995196 Cr\n0.370318 0.902827 0.695427 C\n0.129682 0.902827 0.195427 C\n0.629682 0.097173 0.304573 C\n0.870318 0.097173 0.804573 C\n0.389102 0.774298 0.766125 C\n0.110898 0.774298 0.266125 C\n0.610898 0.225702 0.233875 C\n0.889102 0.225702 0.733875 C\n0.457820 0.672709 0.785622 C\n0.042180 0.672709 0.285622 C\n0.542180 0.327291 0.214378 C\n0.957820 0.327291 0.714378 C\n0.468067 0.556980 0.851267 C\n0.031933 0.556980 0.351267 C\n0.531933 0.443020 0.148733 C\n0.968067 0.443020 0.648733 C\n0.414827 0.528175 0.907533 C\n0.085173 0.528175 0.407533 C\n0.585173 0.471825 0.092467 C\n0.914827 0.471825 0.592467 C\n0.347943 0.602056 0.903624 C\n0.152057 0.602056 0.403624 C\n0.652057 0.397944 0.096376 C\n0.847943 0.397944 0.596376 C\n0.327842 0.733666 0.833436 C\n0.172158 0.733666 0.333436 C\n0.672158 0.266334 0.166564 C\n0.827842 0.266334 0.666564 C\n0.260875 0.832287 0.814052 C\n0.239125 0.832287 0.314052 C\n0.739125 0.167713 0.185948 C\n0.760875 0.167713 0.685948 C\n0.236785 0.958143 0.747774 C\n0.263215 0.958143 0.247774 C\n0.763215 0.041857 0.252226 C\n0.736785 0.041857 0.752226 C\n0.165232 0.054042 0.730995 C\n0.334768 0.054042 0.230995 C\n0.834768 0.945958 0.269005 C\n0.665232 0.945958 0.769005 C\n0.154401 0.162645 0.663561 C\n0.345599 0.162645 0.163561 C\n0.845599 0.837355 0.336439 C\n0.654401 0.837355 0.836439 C\n0.207687 0.200301 0.606624 C\n0.292313 0.200301 0.106624 C\n0.792313 0.799699 0.393376 C\n0.707687 0.799699 0.893376 C\n0.274443 0.124601 0.612427 C\n0.225557 0.124601 0.112427 C\n0.725557 0.875399 0.387573 C\n0.774443 0.875399 0.887573 C\n0.299130 0.997755 0.681634 C\n0.200870 0.997755 0.181634 C\n0.700870 0.002245 0.318366 C\n0.799130 0.002245 0.818366 C\n0.287419 0.189105 0.383628 C\n0.212581 0.189105 0.883628 C\n0.712581 0.810895 0.616372 C\n0.787419 0.810895 0.116372 C\n0.294204 0.340665 0.320482 C\n0.205796 0.340665 0.820482 C\n0.705796 0.659335 0.679518 C\n0.794204 0.659335 0.179518 C\n0.361960 0.443825 0.297777 C\n0.138040 0.443825 0.797777 C\n0.638040 0.556175 0.702223 C\n0.861960 0.556175 0.202223 C\n0.363849 0.577378 0.238368 C\n0.136151 0.577378 0.738368 C\n0.636151 0.422622 0.761632 C\n0.863849 0.422622 0.261632 C\n0.298690 0.622900 0.192532 C\n0.201310 0.622900 0.692532 C\n0.701310 0.377100 0.807468 C\n0.798690 0.377100 0.307468 C\n0.229743 0.553184 0.200215 C\n0.270257 0.553184 0.700215 C\n0.770257 0.446816 0.799785 C\n0.729743 0.446816 0.299785 C\n0.219871 0.404451 0.265402 C\n0.280129 0.404451 0.765402 C\n0.780129 0.595549 0.734598 C\n0.719871 0.595549 0.234598 C\n0.152653 0.305993 0.288881 C\n0.347347 0.305993 0.788881 C\n0.847347 0.694007 0.711119 C\n0.652653 0.694007 0.211119 C\n0.137621 0.163568 0.351271 C\n0.362379 0.163568 0.851271 C\n0.862379 0.836432 0.648729 C\n0.637621 0.836432 0.148729 C\n0.064280 0.071414 0.373928 C\n0.435720 0.071414 0.873928 C\n0.935720 0.928586 0.626072 C\n0.564280 0.928586 0.126072 C\n0.068243 0.944567 0.436390 C\n0.431757 0.944567 0.936390 C\n0.931757 0.055433 0.563610 C\n0.568243 0.055433 0.063610 C\n0.131375 0.878089 0.483247 C\n0.368625 0.878089 0.983247 C\n0.868625 0.121911 0.516753 C\n0.631375 0.121911 0.016753 C\n0.199214 0.953623 0.466873 C\n0.300786 0.953623 0.966873 C\n0.800786 0.046377 0.533127 C\n0.699214 0.046377 0.033127 C\n0.214367 0.098714 0.402960 C\n0.285633 0.098714 0.902960 C\n0.785633 0.901286 0.597040 C\n0.714367 0.901286 0.097040 C\n0.496474 0.459982 0.606425 C\n0.003526 0.459982 0.106425 C\n0.503526 0.540018 0.393575 C\n0.996474 0.540018 0.893575 C\n0.468154 0.600538 0.436133 C\n0.031846 0.600538 0.936133 C\n0.531846 0.399462 0.563867 C\n0.968154 0.399462 0.063867 C\n0.424696 0.935384 0.627690 C\n0.075304 0.935384 0.127690 C\n0.575304 0.064616 0.372310 C\n0.924696 0.064616 0.872310 C\n0.362770 0.118017 0.429851 C\n0.137230 0.118017 0.929851 C\n0.637230 0.881983 0.570149 C\n0.862770 0.881983 0.070149 C\n0.445301 0.630025 0.488620 O\n0.054699 0.630025 0.988620 O\n0.554699 0.369975 0.511380 O\n0.945301 0.369975 0.011380 O\n0.427476 0.826028 0.604780 O\n0.072524 0.826028 0.104780 O\n0.572524 0.173972 0.395220 O\n0.927476 0.173972 0.895220 O\n0.375145 0.967487 0.451531 O\n0.124855 0.967487 0.951531 O\n0.624855 0.032513 0.548469 O\n0.875145 0.032513 0.048469 O\n0.461730 0.070744 0.596843 O\n0.038270 0.070744 0.096843 O\n0.538270 0.929256 0.403157 O\n0.961730 0.929256 0.903157 O\n0.410784 0.212180 0.442944 O\n0.089216 0.212180 0.942944 O\n0.589216 0.787820 0.557056 O\n0.910784 0.787820 0.057056 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Cr",
"C",
"O"
],
"chemical_system": "C-Cr-O",
"density": 1.300438434072766,
"density_atomic": 0.05763579794367206,
"volume": 2637.249858994767,
"volume_molar": 10.448611756681998,
"formula_full": "Cr4 C128 O20",
"formula_reduced": "CrC32O5",
"formula_anonymous": "AB5C32",
"energy": -1192.0856276000002,
"energy_per_atom": -7.84266860263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1170.3496276,
"band_gap": 0.4590999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.4012586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:02.561000Z",
"spacegroup": 14
},
{
"id": "mp-686635",
"created_at": "2022-09-04T14:46:57.904263Z",
"structure_string": "Rb16 Er7 Ti9 P24 O96\n1.0\n10.332758 -0.007111 -0.003800\n-0.007074 10.324044 0.004975\n-0.007601 0.009969 20.639447\nRb Er Ti P O\n16 7 9 24 96\ndirect\n0.043679 0.458084 0.269867 Rb\n0.041733 0.456509 0.771813 Rb\n0.179330 0.179815 0.090356 Rb\n0.182102 0.181610 0.588352 Rb\n0.320402 0.820667 0.342047 Rb\n0.321479 0.819005 0.839747 Rb\n0.458364 0.541863 0.021305 Rb\n0.460726 0.545905 0.521741 Rb\n0.542365 0.043260 0.228151 Rb\n0.543597 0.042079 0.729645 Rb\n0.679238 0.320722 0.910482 Rb\n0.680937 0.319169 0.410358 Rb\n0.821359 0.680839 0.160585 Rb\n0.819989 0.679010 0.657722 Rb\n0.957782 0.954257 0.478070 Rb\n0.958059 0.957861 0.979022 Rb\n0.105514 0.599970 0.447949 Er\n0.167805 0.835019 0.168808 Er\n0.333199 0.164119 0.915853 Er\n0.603894 0.903421 0.552623 Er\n0.667216 0.666388 0.832189 Er\n0.836854 0.331600 0.581296 Er\n0.833455 0.336227 0.084150 Er\n0.107073 0.605749 0.946503 Ti\n0.168087 0.836031 0.666742 Ti\n0.334551 0.165320 0.418482 Ti\n0.396157 0.393644 0.196061 Ti\n0.391729 0.393817 0.698479 Ti\n0.607013 0.894213 0.053188 Ti\n0.667445 0.663769 0.332940 Ti\n0.889246 0.105057 0.301323 Ti\n0.895491 0.106087 0.804420 Ti\n0.020485 0.279487 0.431232 P\n0.013658 0.295830 0.934677 P\n0.133201 0.514205 0.102379 P\n0.134624 0.521959 0.609719 P\n0.208891 0.134720 0.262369 P\n0.204694 0.122862 0.754659 P\n0.295174 0.867600 0.007584 P\n0.287886 0.879447 0.509284 P\n0.382651 0.476901 0.351221 P\n0.368919 0.485649 0.853707 P\n0.490566 0.703005 0.188384 P\n0.472393 0.705596 0.686853 P\n0.513582 0.204135 0.065637 P\n0.505206 0.215492 0.563747 P\n0.627360 0.983228 0.391510 P\n0.632936 0.986539 0.897981 P\n0.705356 0.377456 0.245182 P\n0.705169 0.366271 0.741970 P\n0.785662 0.627901 0.488013 P\n0.795545 0.632660 0.992838 P\n0.869261 0.014610 0.146067 P\n0.884971 0.013699 0.651174 P\n0.970987 0.794060 0.312918 P\n0.991062 0.796862 0.811716 P\n0.017585 0.425103 0.116257 O\n0.007052 0.446718 0.619854 O\n0.010450 0.420795 0.408778 O\n0.015341 0.443976 0.917470 O\n0.036958 0.722787 0.368462 O\n0.051402 0.717278 0.868868 O\n0.061428 0.166821 0.261064 O\n0.059272 0.163588 0.757077 O\n0.046515 0.767498 0.250471 O\n0.081102 0.780088 0.751515 O\n0.105287 0.650628 0.127010 O\n0.114920 0.666372 0.630311 O\n0.165542 0.240636 0.440898 O\n0.149592 0.245762 0.949386 O\n0.165610 0.515131 0.028149 O\n0.181714 0.512031 0.539142 O\n0.197665 0.782191 0.476122 O\n0.218736 0.749649 0.977776 O\n0.236505 0.010969 0.223683 O\n0.223405 0.001850 0.710265 O\n0.251724 0.454821 0.140549 O\n0.237603 0.457168 0.654878 O\n0.246153 0.898608 0.075770 O\n0.242481 0.898811 0.581311 O\n0.259519 0.115004 0.333019 O\n0.256107 0.091856 0.822114 O\n0.274480 0.545530 0.388095 O\n0.250626 0.544305 0.891810 O\n0.275005 0.011228 0.470507 O\n0.269298 0.982831 0.962470 O\n0.284273 0.247374 0.229077 O\n0.285874 0.234929 0.723719 O\n0.344575 0.477321 0.277597 O\n0.332611 0.481512 0.780010 O\n0.355672 0.754292 0.204082 O\n0.330270 0.756443 0.695487 O\n0.402326 0.336911 0.377687 O\n0.398827 0.349144 0.877704 O\n0.423628 0.231007 0.008025 O\n0.422437 0.229927 0.500004 O\n0.443513 0.833230 0.009648 O\n0.427363 0.831793 0.504537 O\n0.455801 0.279905 0.125458 O\n0.444770 0.308045 0.616036 O\n0.486457 0.556631 0.168228 O\n0.473890 0.556343 0.671764 O\n0.484839 0.574713 0.866974 O\n0.508469 0.559356 0.360576 O\n0.498940 0.061900 0.384857 O\n0.517752 0.076011 0.883989 O\n0.515112 0.056069 0.082788 O\n0.496990 0.076116 0.589663 O\n0.551654 0.782031 0.131498 O\n0.537580 0.775409 0.630709 O\n0.559998 0.336102 0.243482 O\n0.556797 0.331918 0.740611 O\n0.578967 0.718900 0.249233 O\n0.547755 0.733380 0.749378 O\n0.603774 0.850333 0.873625 O\n0.606111 0.840492 0.368626 O\n0.649225 0.254409 0.051076 O\n0.645345 0.255567 0.548997 O\n0.678604 0.992238 0.460864 O\n0.665463 0.985516 0.972272 O\n0.718903 0.750589 0.022604 O\n0.699503 0.729968 0.519553 O\n0.724980 0.498883 0.289371 O\n0.730952 0.483599 0.786060 O\n0.729302 0.048953 0.345500 O\n0.752169 0.044847 0.860196 O\n0.745798 0.601837 0.924859 O\n0.743198 0.612661 0.414500 O\n0.755990 0.408375 0.177669 O\n0.753464 0.395388 0.673434 O\n0.751169 0.955479 0.108242 O\n0.773369 0.950254 0.613434 O\n0.769350 0.517573 0.038008 O\n0.764029 0.496760 0.522375 O\n0.787148 0.265742 0.275763 O\n0.781231 0.249102 0.772172 O\n0.833011 0.018244 0.219833 O\n0.845191 0.016212 0.724553 O\n0.828176 0.744313 0.303684 O\n0.856235 0.745070 0.795754 O\n0.914307 0.149388 0.625095 O\n0.899321 0.151090 0.122442 O\n0.947303 0.256050 0.495272 O\n0.923745 0.269088 0.992286 O\n0.927707 0.670045 0.493600 O\n0.943732 0.667068 0.990646 O\n0.954112 0.190693 0.379176 O\n0.956062 0.219934 0.874843 O\n0.970186 0.942776 0.328935 O\n0.987048 0.942837 0.832444 O\n0.985961 0.926511 0.133242 O\n0.006501 0.924112 0.641999 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Er",
"Ti",
"P",
"O"
],
"chemical_system": "Er-O-P-Rb-Ti",
"density": 3.9583422623224847,
"density_atomic": 0.0690366629856984,
"volume": 2201.7286674399115,
"volume_molar": 8.723105230691038,
"formula_full": "Rb16 Er7 Ti9 P24 O96",
"formula_reduced": "Rb16Er7Ti9(PO4)24",
"formula_anonymous": "A7B9C16D24E96",
"energy": -1192.38394553,
"energy_per_atom": -7.844631220592104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1126.43194553,
"band_gap": 2.5192,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.4612287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.824000Z",
"spacegroup": 1
},
{
"id": "mp-637680",
"created_at": "2022-09-04T14:40:29.906171Z",
"structure_string": "K16 Mo32 O104\n1.0\n7.721765 0.000000 0.000000\n0.000000 15.710452 0.000000\n0.000000 0.000000 18.971844\nK Mo O\n16 32 104\ndirect\n0.107065 0.529721 0.084352 K\n0.229455 0.284071 0.067126 K\n0.729455 0.215929 0.932874 K\n0.392935 0.470279 0.584352 K\n0.729455 0.284071 0.432874 K\n0.270545 0.784071 0.067126 K\n0.107065 0.970279 0.584352 K\n0.892935 0.470279 0.915648 K\n0.270545 0.715929 0.567126 K\n0.770545 0.715929 0.932874 K\n0.892935 0.029721 0.415648 K\n0.392935 0.029721 0.084352 K\n0.607065 0.970279 0.915648 K\n0.229455 0.215929 0.567126 K\n0.607065 0.529721 0.415648 K\n0.770545 0.784071 0.432874 K\n0.171992 0.568463 0.743926 Mo\n0.671992 0.568463 0.756074 Mo\n0.394243 0.432107 0.892628 Mo\n0.105757 0.932107 0.892628 Mo\n0.793930 0.638392 0.597736 Mo\n0.394243 0.067893 0.392628 Mo\n0.605757 0.932107 0.607372 Mo\n0.579007 0.777447 0.750979 Mo\n0.828008 0.068463 0.756074 Mo\n0.828008 0.431537 0.256074 Mo\n0.920993 0.277447 0.750979 Mo\n0.206070 0.361608 0.402264 Mo\n0.206070 0.138392 0.902264 Mo\n0.105757 0.567893 0.392628 Mo\n0.293930 0.861608 0.402264 Mo\n0.894243 0.067893 0.107372 Mo\n0.579007 0.722553 0.250979 Mo\n0.894243 0.432107 0.607372 Mo\n0.793930 0.861608 0.097736 Mo\n0.420993 0.277447 0.749021 Mo\n0.171992 0.931537 0.243926 Mo\n0.920993 0.222553 0.250979 Mo\n0.420993 0.222553 0.249021 Mo\n0.079007 0.777447 0.749021 Mo\n0.328008 0.431537 0.243926 Mo\n0.605757 0.567893 0.107372 Mo\n0.328008 0.068463 0.743926 Mo\n0.671992 0.931537 0.256074 Mo\n0.706070 0.361608 0.097736 Mo\n0.293930 0.638392 0.902264 Mo\n0.706070 0.138392 0.597736 Mo\n0.079007 0.722553 0.249021 Mo\n0.192710 0.677757 0.816058 O\n0.169103 0.853070 0.819646 O\n0.735798 0.086448 0.043052 O\n0.426987 0.333159 0.195038 O\n0.100448 0.227215 0.936791 O\n0.735798 0.413552 0.543052 O\n0.830897 0.146930 0.180354 O\n0.923308 0.515640 0.304798 O\n0.235798 0.086448 0.456948 O\n0.073013 0.666841 0.695038 O\n0.222116 0.520799 0.832757 O\n0.613808 0.622680 0.542781 O\n0.865390 0.770112 0.784124 O\n0.423308 0.515640 0.195202 O\n0.722116 0.520799 0.667243 O\n0.100448 0.272785 0.436791 O\n0.777884 0.479201 0.167243 O\n0.945011 0.342327 0.823848 O\n0.886192 0.377320 0.042781 O\n0.634610 0.229888 0.284124 O\n0.134610 0.270112 0.715876 O\n0.807290 0.177757 0.683942 O\n0.422291 0.620507 0.075889 O\n0.445011 0.157673 0.176152 O\n0.764202 0.586448 0.043052 O\n0.634610 0.270112 0.784124 O\n0.692710 0.822243 0.183942 O\n0.617243 0.072445 0.793693 O\n0.882757 0.572445 0.793693 O\n0.669103 0.853070 0.680354 O\n0.764202 0.913552 0.543052 O\n0.617243 0.427555 0.293693 O\n0.692710 0.677757 0.683942 O\n0.545711 0.449914 0.075743 O\n0.445011 0.342327 0.676152 O\n0.073013 0.833159 0.195038 O\n0.382757 0.572445 0.706307 O\n0.134610 0.229888 0.215876 O\n0.573013 0.666841 0.804962 O\n0.922291 0.879493 0.924111 O\n0.382757 0.927555 0.206307 O\n0.554989 0.657673 0.323848 O\n0.399552 0.772785 0.436791 O\n0.423308 0.984360 0.695202 O\n0.117243 0.072445 0.706307 O\n0.926987 0.166841 0.804962 O\n0.454289 0.949914 0.424257 O\n0.192710 0.822243 0.316058 O\n0.113808 0.877320 0.457219 O\n0.386192 0.122680 0.957219 O\n0.922291 0.620507 0.424111 O\n0.076692 0.015640 0.195202 O\n0.077709 0.120507 0.075889 O\n0.722116 0.979201 0.167243 O\n0.077709 0.379493 0.575889 O\n0.807290 0.322243 0.183942 O\n0.882757 0.927555 0.293693 O\n0.577709 0.379493 0.924111 O\n0.264202 0.913552 0.956948 O\n0.926987 0.333159 0.304962 O\n0.386192 0.377320 0.457219 O\n0.923308 0.984360 0.804798 O\n0.600448 0.227215 0.563209 O\n0.573013 0.833159 0.304962 O\n0.307290 0.177757 0.816058 O\n0.365390 0.770112 0.715876 O\n0.899552 0.727215 0.563209 O\n0.277884 0.020799 0.832757 O\n0.945011 0.157673 0.323848 O\n0.600448 0.272785 0.063209 O\n0.454289 0.550086 0.924257 O\n0.830897 0.353070 0.680354 O\n0.545711 0.050086 0.575743 O\n0.222116 0.979201 0.332757 O\n0.576692 0.484360 0.804798 O\n0.954289 0.550086 0.575743 O\n0.054989 0.657673 0.176152 O\n0.669103 0.646930 0.180354 O\n0.045711 0.050086 0.924257 O\n0.777884 0.020799 0.667243 O\n0.577709 0.120507 0.424111 O\n0.330897 0.353070 0.819646 O\n0.426987 0.166841 0.695038 O\n0.613808 0.877320 0.042781 O\n0.113808 0.622680 0.957219 O\n0.169103 0.646930 0.319646 O\n0.045711 0.449914 0.424257 O\n0.235798 0.413552 0.956948 O\n0.264202 0.586448 0.456948 O\n0.954289 0.949914 0.075743 O\n0.554989 0.842327 0.823848 O\n0.886192 0.122680 0.542781 O\n0.399552 0.727215 0.936791 O\n0.330897 0.146930 0.319646 O\n0.117243 0.427555 0.206307 O\n0.277884 0.479201 0.332757 O\n0.422291 0.879493 0.575889 O\n0.307290 0.322243 0.316058 O\n0.076692 0.484360 0.695202 O\n0.899552 0.772785 0.063209 O\n0.054989 0.842327 0.676152 O\n0.865390 0.729888 0.284124 O\n0.576692 0.015640 0.304798 O\n0.365390 0.729888 0.215876 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"K",
"Mo",
"O"
],
"chemical_system": "K-Mo-O",
"density": 3.866926278877327,
"density_atomic": 0.06604330256159974,
"volume": 2301.520276915694,
"volume_molar": 9.118473072092428,
"formula_full": "K16 Mo32 O104",
"formula_reduced": "K2Mo4O13",
"formula_anonymous": "A2B4C13",
"energy": -1192.76150272,
"energy_per_atom": -7.847115149473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.84950272,
"band_gap": 2.8708,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1285509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.151000Z",
"spacegroup": 61
}
]
}