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=11537",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11535",
"results": [
{
"id": "mp-757901",
"created_at": "2022-09-04T14:39:59.545976Z",
"structure_string": "Li12 Sn12 P12 O48\n1.0\n7.387771 0.000000 0.000000\n0.000000 9.510064 0.000000\n0.000000 9.402681 16.792329\nLi Sn P O\n12 12 12 48\ndirect\n0.065239 0.705645 0.575026 Li\n0.938062 0.339378 0.913768 Li\n0.224619 0.000121 0.248496 Li\n0.724619 0.999879 0.251504 Li\n0.438062 0.660622 0.586232 Li\n0.565239 0.294355 0.924974 Li\n0.434761 0.705645 0.075026 Li\n0.561938 0.339378 0.413768 Li\n0.275381 0.000121 0.748496 Li\n0.775381 0.999879 0.751504 Li\n0.061938 0.660622 0.086232 Li\n0.934761 0.294355 0.424974 Li\n0.780774 0.931277 0.105708 Sn\n0.718400 0.376811 0.712379 Sn\n0.762924 0.697235 0.438365 Sn\n0.262924 0.302765 0.061635 Sn\n0.218400 0.623189 0.787621 Sn\n0.280774 0.068723 0.394292 Sn\n0.719226 0.931277 0.605708 Sn\n0.781600 0.376811 0.212379 Sn\n0.737076 0.697235 0.938365 Sn\n0.237076 0.302765 0.561635 Sn\n0.281600 0.623189 0.287621 Sn\n0.219226 0.068723 0.894292 Sn\n0.303103 0.964030 0.088897 P\n0.185584 0.368973 0.730064 P\n0.287112 0.685681 0.433860 P\n0.787112 0.314319 0.066140 P\n0.685584 0.631027 0.769936 P\n0.803103 0.035970 0.411103 P\n0.196897 0.964030 0.588897 P\n0.314416 0.368973 0.230064 P\n0.212888 0.685681 0.933860 P\n0.712888 0.314319 0.566140 P\n0.814416 0.631027 0.269936 P\n0.696897 0.035970 0.911103 P\n0.509771 0.124092 0.885198 O\n0.694094 0.463788 0.581701 O\n0.816428 0.146003 0.929479 O\n0.785052 0.810522 0.247235 O\n0.145814 0.646690 0.498766 O\n0.005240 0.439781 0.684449 O\n0.178341 0.361581 0.815210 O\n0.225658 0.001027 0.152764 O\n0.472466 0.713419 0.464949 O\n0.324787 0.136334 0.012042 O\n0.235042 0.834278 0.353586 O\n0.339270 0.479633 0.679797 O\n0.735042 0.165722 0.146414 O\n0.839270 0.520367 0.820203 O\n0.824787 0.863666 0.487958 O\n0.972466 0.286581 0.035051 O\n0.725658 0.998973 0.347236 O\n0.678341 0.638419 0.684790 O\n0.505240 0.560219 0.815551 O\n0.285052 0.189478 0.252765 O\n0.645814 0.353310 0.001234 O\n0.316428 0.853997 0.570521 O\n0.194094 0.536212 0.918299 O\n0.009771 0.875908 0.614802 O\n0.990229 0.124092 0.385198 O\n0.805906 0.463788 0.081701 O\n0.683572 0.146003 0.429479 O\n0.354186 0.646690 0.998766 O\n0.714948 0.810522 0.747235 O\n0.494760 0.439781 0.184449 O\n0.321659 0.361581 0.315210 O\n0.274342 0.001027 0.652764 O\n0.027534 0.713419 0.964949 O\n0.175213 0.136334 0.512042 O\n0.160730 0.479633 0.179797 O\n0.264958 0.834278 0.853586 O\n0.660730 0.520367 0.320203 O\n0.764958 0.165722 0.646414 O\n0.675213 0.863666 0.987958 O\n0.527534 0.286581 0.535051 O\n0.774342 0.998973 0.847236 O\n0.821659 0.638419 0.184790 O\n0.994760 0.560219 0.315551 O\n0.854186 0.353310 0.501234 O\n0.214948 0.189478 0.752765 O\n0.183572 0.853997 0.070521 O\n0.305906 0.536212 0.418299 O\n0.490229 0.875908 0.114802 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.7262507306892374,
"density_atomic": 0.07119860538213602,
"volume": 1179.7983899987444,
"volume_molar": 8.458228539278352,
"formula_full": "Li12 Sn12 P12 O48",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -575.43977627,
"energy_per_atom": -6.85047352702381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.46377627,
"band_gap": 3.3446,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.366000Z",
"spacegroup": 14
},
{
"id": "mp-1228456",
"created_at": "2022-09-04T14:47:27.734043Z",
"structure_string": "Ca18 Te18 O54\n1.0\n10.506707 0.000000 0.000000\n3.374010 10.946896 0.000000\n1.294872 2.707154 13.957493\nCa Te O\n18 18 54\ndirect\n0.276075 0.880838 0.241721 Ca\n0.723925 0.119162 0.758279 Ca\n0.250212 0.416020 0.261811 Ca\n0.749788 0.583980 0.738189 Ca\n0.605370 0.368070 0.922651 Ca\n0.394630 0.631930 0.077349 Ca\n0.935892 0.862961 0.593857 Ca\n0.064108 0.137039 0.406143 Ca\n0.570616 0.867164 0.927770 Ca\n0.429384 0.132836 0.072230 Ca\n0.916850 0.369256 0.571810 Ca\n0.083150 0.630744 0.428190 Ca\n0.814456 0.036686 0.022454 Ca\n0.185544 0.963314 0.977546 Ca\n0.461777 0.065836 0.341916 Ca\n0.538223 0.934164 0.658084 Ca\n0.130179 0.037161 0.675083 Ca\n0.869821 0.962839 0.324917 Ca\n0.287406 0.253788 0.525544 Te\n0.712594 0.746212 0.474456 Te\n0.463363 0.538497 0.355020 Te\n0.536637 0.461503 0.644980 Te\n0.603170 0.833894 0.164752 Te\n0.396830 0.166106 0.835248 Te\n0.606441 0.265539 0.191766 Te\n0.393559 0.734461 0.808234 Te\n0.106855 0.560814 0.675220 Te\n0.893145 0.439186 0.324780 Te\n0.965487 0.263490 0.855024 Te\n0.034513 0.736510 0.144976 Te\n0.943041 0.823599 0.862866 Te\n0.056959 0.176401 0.137134 Te\n0.779079 0.521848 0.023509 Te\n0.220921 0.478152 0.976491 Te\n0.253194 0.845939 0.473440 Te\n0.746806 0.154061 0.526560 Te\n0.646483 0.211339 0.072049 O\n0.353517 0.788661 0.927951 O\n0.745557 0.694787 0.998958 O\n0.254443 0.305213 0.001042 O\n0.811154 0.201623 0.874182 O\n0.188846 0.798377 0.125818 O\n0.005333 0.893290 0.953093 O\n0.994667 0.106710 0.046907 O\n0.992884 0.909662 0.743533 O\n0.007116 0.090338 0.256467 O\n0.120536 0.951783 0.541431 O\n0.879464 0.048217 0.458569 O\n0.672745 0.113997 0.278121 O\n0.327255 0.886003 0.721879 O\n0.305363 0.509544 0.415018 O\n0.694637 0.490456 0.584982 O\n0.141848 0.820285 0.385866 O\n0.858152 0.179715 0.614134 O\n0.118362 0.218772 0.540472 O\n0.881638 0.781228 0.459528 O\n0.321168 0.245742 0.394317 O\n0.678832 0.754258 0.605683 O\n0.434559 0.711960 0.333951 O\n0.565441 0.288040 0.666049 O\n0.427240 0.514320 0.233999 O\n0.572760 0.485680 0.766001 O\n0.279929 0.985114 0.380185 O\n0.720071 0.014886 0.619815 O\n0.096375 0.124304 0.816589 O\n0.903625 0.875696 0.183411 O\n0.428572 0.252469 0.200222 O\n0.571428 0.747531 0.799778 O\n0.767865 0.928349 0.867411 O\n0.232135 0.071651 0.132589 O\n0.475262 0.790422 0.105301 O\n0.524738 0.209578 0.894699 O\n0.921986 0.373728 0.736333 O\n0.078014 0.626272 0.263667 O\n0.609272 0.497793 0.054346 O\n0.390728 0.502207 0.945654 O\n0.634991 0.949753 0.055751 O\n0.365009 0.050247 0.944249 O\n0.147330 0.693785 0.586779 O\n0.852670 0.306215 0.413221 O\n0.475834 0.960406 0.216813 O\n0.524166 0.039594 0.783187 O\n0.067070 0.488426 0.579689 O\n0.932930 0.511574 0.420311 O\n0.938875 0.659782 0.712550 O\n0.061125 0.340218 0.287450 O\n0.785805 0.480059 0.901142 O\n0.214195 0.519941 0.098858 O\n0.380171 0.089458 0.576319 O\n0.619829 0.910542 0.423681 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Ca",
"Te",
"O"
],
"chemical_system": "Ca-O-Te",
"density": 4.015677188280242,
"density_atomic": 0.05606314763265896,
"volume": 1605.3326258044688,
"volume_molar": 10.741710043572132,
"formula_full": "Ca18 Te18 O54",
"formula_reduced": "CaTeO3",
"formula_anonymous": "ABC3",
"energy": -575.4721509,
"energy_per_atom": -6.394135009999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.3741509,
"band_gap": 3.1557000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.292000Z",
"spacegroup": 2
},
{
"id": "mp-1182644",
"created_at": "2022-09-04T14:44:21.782370Z",
"structure_string": "Np4 Co4 S8 N24 O48\n1.0\n6.431398 0.000000 0.000000\n0.000000 12.948579 0.000000\n0.000000 0.000000 17.522742\nNp Co S N O\n4 4 8 24 48\ndirect\n0.250000 0.183170 0.950785 Np\n0.250000 0.316830 0.450785 Np\n0.750000 0.816830 0.049215 Np\n0.750000 0.683170 0.549215 Np\n0.250000 0.731459 0.830890 Co\n0.250000 0.768541 0.330890 Co\n0.750000 0.268541 0.169110 Co\n0.750000 0.231459 0.669110 Co\n0.250000 0.924546 0.065226 S\n0.250000 0.575454 0.565226 S\n0.750000 0.075454 0.934774 S\n0.750000 0.424546 0.434774 S\n0.250000 0.362730 0.839161 S\n0.250000 0.137270 0.339161 S\n0.750000 0.637270 0.160839 S\n0.750000 0.862730 0.660839 S\n0.250000 0.687093 0.913081 N\n0.250000 0.812907 0.413081 N\n0.750000 0.312907 0.086919 N\n0.750000 0.187093 0.586919 N\n0.250000 0.885826 0.760239 N\n0.250000 0.614174 0.260239 N\n0.750000 0.114174 0.239761 N\n0.750000 0.385826 0.739761 N\n0.039325 0.672334 0.785090 N\n0.460675 0.827666 0.285090 N\n0.539325 0.327666 0.214910 N\n0.960675 0.172334 0.714910 N\n0.960675 0.327666 0.214910 N\n0.539325 0.172334 0.714910 N\n0.460675 0.672334 0.785090 N\n0.039325 0.827666 0.285090 N\n0.132957 0.874243 0.823446 N\n0.367043 0.625757 0.323446 N\n0.632957 0.125757 0.176554 N\n0.867043 0.374243 0.676554 N\n0.867043 0.125757 0.176554 N\n0.632957 0.374243 0.676554 N\n0.367043 0.874243 0.823446 N\n0.132957 0.625757 0.323446 N\n0.250000 0.102927 0.868912 O\n0.250000 0.397073 0.368912 O\n0.750000 0.897073 0.131088 O\n0.750000 0.602927 0.631088 O\n0.250000 0.257920 0.035786 O\n0.250000 0.242080 0.535786 O\n0.750000 0.742080 0.964214 O\n0.750000 0.757920 0.464214 O\n0.250000 0.995996 0.507968 O\n0.250000 0.504004 0.007968 O\n0.750000 0.004004 0.492032 O\n0.750000 0.495996 0.992032 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.071303 0.863358 0.030852 O\n0.428697 0.636642 0.530852 O\n0.571303 0.136642 0.969148 O\n0.928697 0.363358 0.469148 O\n0.928697 0.136642 0.969148 O\n0.571303 0.363358 0.469148 O\n0.428697 0.863358 0.030852 O\n0.071303 0.636642 0.530852 O\n0.250000 0.027953 0.031305 O\n0.250000 0.472047 0.531305 O\n0.750000 0.972047 0.968695 O\n0.750000 0.527953 0.468695 O\n0.250000 0.922216 0.147022 O\n0.250000 0.577784 0.647022 O\n0.750000 0.077784 0.852978 O\n0.750000 0.422216 0.352978 O\n0.431725 0.310601 0.879791 O\n0.068275 0.189399 0.379791 O\n0.931725 0.689399 0.120209 O\n0.568275 0.810601 0.620209 O\n0.568275 0.689399 0.120209 O\n0.931725 0.810601 0.620209 O\n0.068275 0.310601 0.879791 O\n0.431725 0.189399 0.379791 O\n0.250000 0.338319 0.757645 O\n0.250000 0.161681 0.257645 O\n0.750000 0.661681 0.242355 O\n0.750000 0.838319 0.742355 O\n0.250000 0.474437 0.850062 O\n0.250000 0.025563 0.350062 O\n0.750000 0.525563 0.149938 O\n0.750000 0.974437 0.649938 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Np",
"Co",
"S",
"N",
"O"
],
"chemical_system": "Co-N-Np-O-S",
"density": 2.895358351062558,
"density_atomic": 0.060304970387198745,
"volume": 1459.2495350711627,
"volume_molar": 9.98614330018534,
"formula_full": "Np4 Co4 S8 N24 O48",
"formula_reduced": "NpCoS2(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -575.4978854799999,
"energy_per_atom": -6.539748698636362,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.62588548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.204451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.911000Z",
"spacegroup": 62
},
{
"id": "mp-1041633",
"created_at": "2022-09-04T14:42:29.552341Z",
"structure_string": "Ca6 Ta12 Cu6 O42\n1.0\n8.988141 0.000000 0.000000\n0.000000 10.833602 0.000000\n0.000000 0.726883 10.902377\nCa Ta Cu O\n6 12 6 42\ndirect\n0.442548 0.573598 0.840043 Ca\n0.945817 0.750000 0.500000 Ca\n0.442548 0.926402 0.159957 Ca\n0.054183 0.250000 0.500000 Ca\n0.557452 0.426402 0.159957 Ca\n0.557452 0.073598 0.840043 Ca\n0.197723 0.290181 0.831712 Ta\n0.751375 0.381667 0.838815 Ta\n0.248625 0.881667 0.838815 Ta\n0.802277 0.790181 0.831712 Ta\n0.304657 0.966219 0.524830 Ta\n0.751375 0.118333 0.161185 Ta\n0.695343 0.466219 0.524830 Ta\n0.248625 0.618333 0.161185 Ta\n0.304657 0.533781 0.475170 Ta\n0.695343 0.033781 0.475170 Ta\n0.802277 0.709819 0.168288 Ta\n0.197723 0.209819 0.168288 Ta\n0.925061 0.410732 0.199513 Cu\n0.074939 0.589268 0.800487 Cu\n0.428366 0.250000 0.500000 Cu\n0.925061 0.089268 0.800487 Cu\n0.571634 0.750000 0.500000 Cu\n0.074939 0.910732 0.199513 Cu\n0.770886 0.961283 0.798917 O\n0.770322 0.290670 0.163778 O\n0.855669 0.750000 0.000000 O\n0.873779 0.106103 0.488868 O\n0.382823 0.570685 0.047026 O\n0.936930 0.714760 0.727965 O\n0.355935 0.943110 0.696711 O\n0.126221 0.606103 0.488868 O\n0.728629 0.867985 0.528397 O\n0.382823 0.929315 0.952974 O\n0.728629 0.632015 0.471603 O\n0.443609 0.884444 0.430649 O\n0.929921 0.036348 0.154154 O\n0.063070 0.214760 0.727965 O\n0.644065 0.056890 0.303289 O\n0.355935 0.556890 0.303289 O\n0.936930 0.785240 0.272035 O\n0.617177 0.429315 0.952974 O\n0.229114 0.461283 0.798917 O\n0.556391 0.115556 0.569351 O\n0.378750 0.278531 0.187233 O\n0.271371 0.132015 0.471603 O\n0.070079 0.536348 0.154154 O\n0.271371 0.367985 0.528397 O\n0.873779 0.393897 0.511132 O\n0.556391 0.384444 0.430649 O\n0.126221 0.893897 0.511132 O\n0.621250 0.778531 0.187233 O\n0.621250 0.721469 0.812767 O\n0.070079 0.963652 0.845846 O\n0.063070 0.285240 0.272035 O\n0.770886 0.538717 0.201083 O\n0.144331 0.250000 0.000000 O\n0.229678 0.790670 0.163778 O\n0.617177 0.070685 0.047026 O\n0.929921 0.463652 0.845846 O\n0.229114 0.038717 0.201083 O\n0.770322 0.209330 0.836222 O\n0.443609 0.615556 0.569351 O\n0.644065 0.443110 0.696711 O\n0.229678 0.709330 0.836222 O\n0.378750 0.221469 0.812767 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-Ta",
"density": 5.420010011300293,
"density_atomic": 0.06216987390250263,
"volume": 1061.607429082194,
"volume_molar": 9.686589954234378,
"formula_full": "Ca6 Ta12 Cu6 O42",
"formula_reduced": "CaTa2CuO7",
"formula_anonymous": "ABC2D7",
"energy": -575.5032086,
"energy_per_atom": -8.719745584848484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.6492086,
"band_gap": 0.2957000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2399053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.168000Z",
"spacegroup": 13
},
{
"id": "mp-1249065",
"created_at": "2022-09-04T14:40:25.147480Z",
"structure_string": "Nd12 Al3 Si15 N21 O21\n1.0\n6.857576 0.071253 -0.114126\n0.062133 6.785175 0.093113\n-0.326822 0.280980 21.089207\nNd Al Si N O\n12 3 15 21 21\ndirect\n0.431542 0.244986 0.234866 Nd\n0.409416 0.402158 0.587817 Nd\n0.336412 0.674843 0.039657 Nd\n0.412050 0.285373 0.933301 Nd\n0.339018 0.740468 0.427683 Nd\n0.274514 0.745571 0.742587 Nd\n0.621829 0.118449 0.086692 Nd\n0.706205 0.269183 0.405126 Nd\n0.581899 0.888909 0.593538 Nd\n0.574102 0.255292 0.758400 Nd\n0.682647 0.704956 0.206587 Nd\n0.650775 0.814767 0.884679 Nd\n0.875078 0.898515 0.009143 Al\n0.099614 0.024861 0.322906 Al\n0.120857 0.902857 0.554283 Al\n0.103960 0.506165 0.164336 Si\n0.987498 0.049777 0.659940 Si\n0.914244 0.553325 0.496722 Si\n0.886957 0.454806 0.838703 Si\n0.794882 0.512017 0.062756 Si\n0.890259 0.330058 0.273854 Si\n0.816746 0.716762 0.362469 Si\n0.888454 0.433639 0.632207 Si\n0.756936 0.643471 0.706288 Si\n0.859467 0.314340 0.966888 Si\n0.236801 0.211693 0.457522 Si\n0.175756 0.055760 0.108783 Si\n0.255869 0.841581 0.193320 Si\n0.165198 0.140204 0.806888 Si\n0.143781 0.756493 0.891429 Si\n0.753839 0.503578 0.315814 N\n0.521173 0.618362 0.672149 N\n0.338942 0.593919 0.185631 N\n0.270978 0.375400 0.820713 N\n0.130741 0.672092 0.510703 N\n0.129260 0.544742 0.831123 N\n0.833954 0.097123 0.315283 N\n0.749305 0.634688 0.436776 N\n0.693465 0.946962 0.340811 N\n0.691590 0.742781 0.047187 N\n0.728173 0.088645 0.960966 N\n0.724715 0.413484 0.144475 N\n0.889383 0.369580 0.191567 N\n0.585740 0.167322 0.650381 N\n0.781700 0.226295 0.667745 N\n0.732404 0.583339 0.784878 N\n0.773199 0.503233 0.560507 N\n0.751521 0.464432 0.904971 N\n0.501274 0.977157 0.179093 N\n0.320328 0.054296 0.518100 N\n0.395354 0.000051 0.818717 N\n0.500464 0.394924 0.030448 O\n0.319641 0.023269 0.047829 O\n0.255548 0.947392 0.264944 O\n0.220863 0.270973 0.143866 O\n0.190001 0.893871 0.637568 O\n0.242706 0.078681 0.393603 O\n0.394930 0.390507 0.448198 O\n0.125163 0.071953 0.731532 O\n0.368001 0.688097 0.922723 O\n0.015676 0.730669 0.198701 O\n0.894566 0.004451 0.577220 O\n0.040984 0.761759 0.964178 O\n0.958336 0.044299 0.074491 O\n0.009712 0.317918 0.463644 O\n0.920775 0.216020 0.817705 O\n0.037090 0.560761 0.088139 O\n0.053741 0.769186 0.359585 O\n0.839867 0.867948 0.693813 O\n0.124421 0.299993 0.291303 O\n0.105625 0.311959 0.630476 O\n0.092089 0.286611 0.953073 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Nd",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-Nd-O-Si",
"density": 4.847886820209429,
"density_atomic": 0.07341337732037316,
"volume": 980.7476869752874,
"volume_molar": 8.203056418068886,
"formula_full": "Nd12 Al3 Si15 N21 O21",
"formula_reduced": "Nd4AlSi5(NO)7",
"formula_anonymous": "AB4C5D7E7",
"energy": -575.5316454900001,
"energy_per_atom": -7.993495076250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.52364549,
"band_gap": 0.8365,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.810000Z",
"spacegroup": 1
},
{
"id": "mp-554409",
"created_at": "2022-09-04T14:46:22.503630Z",
"structure_string": "Na14 Fe8 P12 O48\n1.0\n7.197719 -6.791579 0.000000\n7.197719 6.791579 0.000000\n0.789363 0.000000 9.864563\nNa Fe P O\n14 8 12 48\ndirect\n0.282729 0.848767 0.032721 Na\n0.717271 0.151233 0.967279 Na\n0.967279 0.717271 0.151233 Na\n0.532721 0.348767 0.782729 Na\n0.848767 0.032721 0.282729 Na\n0.032721 0.282729 0.848767 Na\n0.151233 0.967279 0.717271 Na\n0.217271 0.467279 0.651233 Na\n0.000000 0.000000 0.000000 Na\n0.651233 0.217271 0.467279 Na\n0.467279 0.651233 0.217271 Na\n0.782729 0.532721 0.348767 Na\n0.348767 0.782729 0.532721 Na\n0.500000 0.500000 0.500000 Na\n0.471633 0.028367 0.250000 Fe\n0.528367 0.971633 0.750000 Fe\n0.028367 0.250000 0.471633 Fe\n0.971633 0.750000 0.528367 Fe\n0.250000 0.471633 0.028367 Fe\n0.750000 0.750000 0.750000 Fe\n0.750000 0.528367 0.971633 Fe\n0.250000 0.250000 0.250000 Fe\n0.156374 0.949040 0.327447 P\n0.672553 0.843626 0.050960 P\n0.949040 0.327447 0.156374 P\n0.827447 0.449040 0.656374 P\n0.327447 0.156374 0.949040 P\n0.343626 0.172553 0.550960 P\n0.550960 0.343626 0.172553 P\n0.843626 0.050960 0.672553 P\n0.656374 0.827447 0.449040 P\n0.449040 0.656374 0.827447 P\n0.050960 0.672553 0.843626 P\n0.172553 0.550960 0.343626 P\n0.111629 0.885166 0.469472 O\n0.097733 0.788212 0.921601 O\n0.124867 0.108213 0.331769 O\n0.331769 0.124867 0.108213 O\n0.414412 0.811643 0.806395 O\n0.711788 0.402267 0.578399 O\n0.288212 0.597733 0.421601 O\n0.385166 0.611629 0.969472 O\n0.888371 0.114834 0.530528 O\n0.885166 0.469472 0.111629 O\n0.530528 0.888371 0.114834 O\n0.311643 0.914412 0.306395 O\n0.168231 0.391787 0.375133 O\n0.811643 0.806395 0.414412 O\n0.085588 0.693605 0.688357 O\n0.402267 0.578399 0.711788 O\n0.688357 0.085588 0.693605 O\n0.585588 0.188357 0.193605 O\n0.614834 0.388371 0.030528 O\n0.597733 0.421601 0.288212 O\n0.193605 0.585588 0.188357 O\n0.921601 0.097733 0.788212 O\n0.388371 0.030528 0.614834 O\n0.891787 0.668231 0.875133 O\n0.469472 0.111629 0.885166 O\n0.668231 0.875133 0.891787 O\n0.391787 0.375133 0.168231 O\n0.611629 0.969472 0.385166 O\n0.375133 0.168231 0.391787 O\n0.030528 0.614834 0.388371 O\n0.421601 0.288212 0.597733 O\n0.188357 0.193605 0.585588 O\n0.078399 0.902267 0.211788 O\n0.969472 0.385166 0.611629 O\n0.875133 0.891787 0.668231 O\n0.902267 0.211788 0.078399 O\n0.578399 0.711788 0.402267 O\n0.211788 0.078399 0.902267 O\n0.788212 0.921601 0.097733 O\n0.831769 0.608213 0.624867 O\n0.306395 0.311643 0.914412 O\n0.806395 0.414412 0.811643 O\n0.114834 0.530528 0.888371 O\n0.108213 0.331769 0.124867 O\n0.693605 0.688357 0.085588 O\n0.914412 0.306395 0.311643 O\n0.624867 0.831769 0.608213 O\n0.608213 0.624867 0.831769 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Na",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P",
"density": 3.285610955643042,
"density_atomic": 0.08502377068768563,
"volume": 964.4361728110987,
"volume_molar": 7.082890715492831,
"formula_full": "Na14 Fe8 P12 O48",
"formula_reduced": "Na7Fe4(PO4)6",
"formula_anonymous": "A4B6C7D24",
"energy": -575.63561487,
"energy_per_atom": -7.0199465228048785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.61161487,
"band_gap": 1.6128000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6209784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.829000Z",
"spacegroup": 167
},
{
"id": "mp-1197681",
"created_at": "2022-09-04T14:39:28.476633Z",
"structure_string": "H12 C24 N36\n1.0\n0.038909 0.009856 -4.170457\n0.003321 -12.758103 0.021522\n-16.922593 0.003911 0.160401\nH C N\n12 24 36\ndirect\n0.079473 0.051295 0.580061 H\n0.065466 0.175357 0.627148 H\n0.921637 0.941432 0.421260 H\n0.936086 0.817251 0.374504 H\n0.994822 0.386698 0.617684 H\n0.008566 0.604201 0.382199 H\n0.906521 0.553978 0.920550 H\n0.889473 0.680785 0.877089 H\n0.091786 0.442584 0.075712 H\n0.110965 0.318174 0.123327 H\n0.938980 0.889080 0.883780 H\n0.056176 0.103398 0.118445 H\n0.986340 0.035355 0.838083 C\n0.987535 0.170872 0.926545 C\n0.009118 0.197289 0.783808 C\n0.948927 0.346931 0.870798 C\n0.965617 0.365760 0.737257 C\n0.937339 0.534916 0.661509 C\n0.928761 0.670900 0.573619 C\n0.916078 0.865786 0.763345 C\n0.900148 0.847609 0.629369 C\n0.913107 0.818404 0.495838 C\n0.088036 0.174019 0.505653 C\n0.100609 0.143930 0.372228 C\n0.083438 0.125323 0.238483 C\n0.073043 0.320972 0.427283 C\n0.098407 0.294267 0.284504 C\n0.065080 0.456222 0.338695 C\n0.036645 0.625447 0.262736 C\n0.050904 0.645155 0.129152 C\n0.992809 0.794079 0.216984 C\n0.010672 0.821706 0.074377 C\n0.012844 0.956355 0.163300 C\n0.010938 0.318604 0.003894 C\n0.903007 0.696611 0.716490 C\n0.988195 0.674886 0.996171 C\n0.027113 0.094060 0.773282 N\n0.979968 0.067523 0.913571 N\n0.978609 0.238178 0.860052 N\n0.016257 0.262587 0.722166 N\n0.954860 0.386511 0.942652 N\n0.921689 0.409407 0.807529 N\n0.962867 0.426867 0.669649 N\n0.908782 0.593530 0.726803 N\n0.949380 0.567657 0.586223 N\n0.931806 0.711746 0.501458 N\n0.907139 0.738315 0.640052 N\n0.901093 0.761557 0.778821 N\n0.948531 0.927518 0.830460 N\n0.903213 0.910847 0.692660 N\n0.899383 0.887083 0.557634 N\n0.910925 0.861547 0.424675 N\n0.090077 0.131178 0.576835 N\n0.101289 0.104872 0.444177 N\n0.096697 0.080419 0.309161 N\n0.049279 0.063998 0.171262 N\n0.069862 0.280701 0.499608 N\n0.094323 0.253190 0.361159 N\n0.099496 0.229384 0.222436 N\n0.053128 0.424111 0.414146 N\n0.093136 0.397372 0.273642 N\n0.040070 0.564111 0.330265 N\n0.079116 0.582185 0.192205 N\n0.044429 0.606319 0.056945 N\n0.987136 0.728471 0.278369 N\n0.020473 0.753772 0.140480 N\n0.975627 0.897205 0.227947 N\n0.017237 0.924917 0.087669 N\n0.994106 0.781801 0.002144 N\n0.082148 0.362267 0.072934 N\n0.004246 0.211653 0.998621 N\n0.916762 0.633909 0.926232 N\n",
"nsites": 72,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.4839832739850696,
"density_atomic": 0.07997164031060143,
"volume": 900.3191596465895,
"volume_molar": 7.530345428217603,
"formula_full": "H12 C24 N36",
"formula_reduced": "HC2N3",
"formula_anonymous": "AB2C3",
"energy": -575.63871928,
"energy_per_atom": -7.994982212222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.64271928,
"band_gap": 2.4199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.011000Z",
"spacegroup": 2
},
{
"id": "mp-561374",
"created_at": "2022-09-04T14:47:19.187809Z",
"structure_string": "Ca18 Te18 O54\n1.0\n10.455993 0.000000 0.000000\n3.418555 10.945116 0.000000\n1.207221 2.699990 13.907021\nCa Te O\n18 18 54\ndirect\n0.906202 0.375623 0.569102 Ca\n0.399188 0.628074 0.080056 Ca\n0.251293 0.416460 0.264634 Ca\n0.725555 0.117065 0.756578 Ca\n0.886506 0.962588 0.319591 Ca\n0.058194 0.143992 0.404806 Ca\n0.458910 0.061709 0.346650 Ca\n0.067200 0.638101 0.425671 Ca\n0.608842 0.363092 0.925370 Ca\n0.433477 0.129544 0.072002 Ca\n0.284672 0.876917 0.238805 Ca\n0.928958 0.868155 0.592121 Ca\n0.818008 0.034547 0.021505 Ca\n0.757704 0.578474 0.745404 Ca\n0.534680 0.935787 0.649330 Ca\n0.190217 0.961044 0.977418 Ca\n0.139137 0.038981 0.672023 Ca\n0.574127 0.865832 0.925167 Ca\n0.610743 0.828291 0.163723 Te\n0.611154 0.253809 0.198408 Te\n0.741269 0.158354 0.522566 Te\n0.400121 0.163381 0.832819 Te\n0.109315 0.562743 0.670882 Te\n0.222926 0.475783 0.978678 Te\n0.245092 0.849346 0.469676 Te\n0.063652 0.179477 0.132847 Te\n0.035762 0.735878 0.141877 Te\n0.278541 0.260554 0.529860 Te\n0.529929 0.459997 0.649887 Te\n0.888755 0.444247 0.321041 Te\n0.782832 0.518480 0.028646 Te\n0.455737 0.537270 0.361924 Te\n0.693491 0.755636 0.481689 Te\n0.396955 0.729993 0.809203 Te\n0.948030 0.825152 0.860370 Te\n0.968388 0.261319 0.853947 Te\n0.704309 0.744054 0.614710 O\n0.681219 0.490779 0.580532 O\n0.394473 0.497068 0.949399 O\n0.430165 0.511485 0.238401 O\n0.215654 0.518763 0.101168 O\n0.488646 0.949974 0.224332 O\n0.107765 0.230907 0.533890 O\n0.527993 0.205308 0.895358 O\n0.003024 0.103217 0.251922 O\n0.876140 0.052809 0.455528 O\n0.116797 0.956469 0.539754 O\n0.099712 0.123387 0.814197 O\n0.613822 0.492281 0.059672 O\n0.716403 0.019074 0.616595 O\n0.072190 0.627290 0.262285 O\n0.635262 0.947907 0.055527 O\n0.920458 0.372273 0.735367 O\n0.290309 0.515207 0.413223 O\n0.368163 0.048184 0.942512 O\n0.578928 0.481505 0.768922 O\n0.672937 0.098998 0.283478 O\n0.330861 0.242070 0.401765 O\n0.050717 0.498257 0.577611 O\n0.353872 0.098318 0.597162 O\n0.255280 0.303134 0.004551 O\n0.062064 0.344336 0.292359 O\n0.009944 0.894920 0.951383 O\n0.949427 0.654902 0.724189 O\n0.790239 0.475231 0.906377 O\n0.989485 0.916092 0.740571 O\n0.271862 0.987722 0.375675 O\n0.566631 0.914452 0.469880 O\n0.906035 0.877933 0.178185 O\n0.813503 0.199797 0.873864 O\n0.999597 0.107636 0.044542 O\n0.237837 0.068431 0.133308 O\n0.851872 0.185738 0.610049 O\n0.330726 0.879244 0.720158 O\n0.128043 0.827842 0.382024 O\n0.770601 0.926653 0.868439 O\n0.843777 0.312387 0.407470 O\n0.916294 0.521151 0.418301 O\n0.430495 0.247570 0.203755 O\n0.744820 0.691915 0.003599 O\n0.574649 0.743319 0.801674 O\n0.649981 0.204419 0.076499 O\n0.355478 0.786000 0.928551 O\n0.192172 0.794482 0.126465 O\n0.473400 0.790129 0.109120 O\n0.856911 0.799289 0.447496 O\n0.526951 0.036264 0.780759 O\n0.133795 0.700518 0.579290 O\n0.428930 0.710086 0.339606 O\n0.559436 0.286670 0.669626 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Ca",
"Te",
"O"
],
"chemical_system": "Ca-O-Te",
"density": 4.050457341608824,
"density_atomic": 0.056548715764588864,
"volume": 1591.5480799717564,
"volume_molar": 10.649473959886281,
"formula_full": "Ca18 Te18 O54",
"formula_reduced": "CaTeO3",
"formula_anonymous": "ABC3",
"energy": -575.6473927,
"energy_per_atom": -6.39608214111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.5493927,
"band_gap": 3.1241000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.179000Z",
"spacegroup": 1
},
{
"id": "mp-1198776",
"created_at": "2022-09-04T14:41:48.329354Z",
"structure_string": "H12 C24 N36\n1.0\n-0.058515 0.004297 8.362246\n8.530302 0.003238 -4.242961\n0.008200 12.636582 0.006751\nH C N\n12 24 36\ndirect\n0.401389 0.842677 0.950517 H\n0.329886 0.747823 0.824586 H\n0.599711 0.155236 0.056739 H\n0.669811 0.249608 0.182641 H\n0.349441 0.764014 0.614135 H\n0.648095 0.235982 0.395660 H\n0.101512 0.160111 0.445857 H\n0.169287 0.248094 0.317944 H\n0.902076 0.848397 0.557012 H\n0.830680 0.750653 0.682101 H\n0.150067 0.235204 0.112344 H\n0.849786 0.760041 0.894957 H\n0.149750 0.324715 0.966330 C\n0.033246 0.147726 0.831084 C\n0.171800 0.432464 0.803866 C\n0.088928 0.258611 0.652164 C\n0.226442 0.525189 0.633426 C\n0.350970 0.676970 0.466376 C\n0.467204 0.853026 0.330473 C\n0.273666 0.474913 0.133990 C\n0.411317 0.741656 0.152098 C\n0.547443 0.008000 0.181079 C\n0.451894 0.989444 0.826417 C\n0.588638 0.255252 0.856462 C\n0.726330 0.521585 0.875304 C\n0.530499 0.145459 0.677631 C\n0.669743 0.430128 0.705143 C\n0.646490 0.323164 0.542685 C\n0.771840 0.474756 0.375588 C\n0.909643 0.741487 0.356099 C\n0.828144 0.565998 0.204965 C\n0.967243 0.850195 0.176624 C\n0.851185 0.672776 0.042099 C\n0.952951 0.992703 0.682085 C\n0.328297 0.567852 0.304167 C\n0.046853 0.007086 0.324596 C\n0.196260 0.454687 0.907434 N\n0.064598 0.173869 0.934664 N\n0.093304 0.280009 0.762440 N\n0.229223 0.555948 0.738319 N\n0.021091 0.116035 0.612590 N\n0.159040 0.384330 0.588038 N\n0.308201 0.660239 0.572964 N\n0.304094 0.546610 0.407979 N\n0.436157 0.827580 0.434297 N\n0.545783 0.996715 0.289034 N\n0.407048 0.720471 0.262397 N\n0.270882 0.444210 0.238989 N\n0.192108 0.340542 0.072939 N\n0.341229 0.616026 0.088436 N\n0.479266 0.884470 0.112035 N\n0.615991 0.149697 0.136955 N\n0.383989 0.847646 0.870367 N\n0.521203 0.112321 0.895878 N\n0.659791 0.380296 0.920643 N\n0.808431 0.655861 0.935753 N\n0.451887 0.001245 0.718554 N\n0.591455 0.277276 0.746379 N\n0.727919 0.553161 0.770634 N\n0.561063 0.172172 0.574045 N\n0.693323 0.452918 0.601505 N\n0.689524 0.340216 0.436196 N\n0.838381 0.616155 0.420590 N\n0.977410 0.884633 0.394897 N\n0.770401 0.443085 0.270972 N\n0.906215 0.718705 0.245976 N\n0.804382 0.543031 0.101477 N\n0.936578 0.823568 0.073157 N\n0.046307 0.994264 0.216836 N\n0.884822 0.851600 0.637367 N\n0.954478 0.003792 0.790034 N\n0.116058 0.150121 0.366085 N\n",
"nsites": 72,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.4873838311158314,
"density_atomic": 0.08015489583408632,
"volume": 898.2607893226354,
"volume_molar": 7.513129045124467,
"formula_full": "H12 C24 N36",
"formula_reduced": "HC2N3",
"formula_anonymous": "AB2C3",
"energy": -575.6872261,
"energy_per_atom": -7.995655918055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.6912261,
"band_gap": 2.4981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.963000Z",
"spacegroup": 1
},
{
"id": "mp-768142",
"created_at": "2022-09-04T14:44:00.843160Z",
"structure_string": "Li13 Nb14 Zn1 O42\n1.0\n9.065656 0.000000 0.000000\n-1.511785 9.149735 0.000000\n-1.503750 -2.607027 9.420822\nLi Nb Zn O\n13 14 1 42\ndirect\n0.103174 0.691877 0.926234 Li\n0.745957 0.763920 0.711732 Li\n0.387999 0.833945 0.496835 Li\n0.031320 0.905631 0.282728 Li\n0.674413 0.976457 0.068865 Li\n0.817532 0.548422 0.354124 Li\n0.530775 0.406279 0.783260 Li\n0.174333 0.476734 0.568734 Li\n0.888762 0.334044 0.997683 Li\n0.459810 0.620461 0.139682 Li\n0.603582 0.191274 0.425771 Li\n0.315997 0.048387 0.854723 Li\n0.245324 0.262308 0.211290 Li\n0.356142 0.927723 0.214832 Nb\n0.710885 0.854149 0.428340 Nb\n0.069876 0.778779 0.643927 Nb\n0.428704 0.714715 0.858777 Nb\n0.854146 0.431703 0.719957 Nb\n0.498241 0.500080 0.501071 Nb\n0.785394 0.641543 0.072951 Nb\n0.218841 0.357904 0.932953 Nb\n0.142961 0.571938 0.286637 Nb\n0.639626 0.071754 0.792077 Nb\n0.572529 0.286222 0.147608 Nb\n0.290140 0.141652 0.572779 Nb\n0.928258 0.215204 0.357566 Nb\n0.999496 0.999428 0.001376 Nb\n0.959861 0.119356 0.641947 Zn\n0.127550 0.997027 0.652852 O\n0.758497 0.990271 0.650081 O\n0.881656 0.994920 0.403652 O\n0.595558 0.851988 0.828965 O\n0.254354 0.987875 0.397582 O\n0.968163 0.845299 0.826673 O\n0.266928 0.813931 0.810939 O\n0.552081 0.956325 0.382742 O\n0.873584 0.741744 0.525372 O\n0.587935 0.598504 0.953616 O\n0.158929 0.883815 0.096466 O\n0.560346 0.711371 0.509483 O\n0.845728 0.852635 0.080610 O\n0.272850 0.566994 0.937406 O\n0.898454 0.558239 0.932423 O\n0.183859 0.702800 0.504812 O\n0.468893 0.844631 0.076456 O\n0.024554 0.567723 0.686274 O\n0.310489 0.709511 0.259086 O\n0.681995 0.701431 0.254344 O\n0.397455 0.558743 0.683748 O\n0.694392 0.528698 0.667617 O\n0.980116 0.670258 0.239499 O\n0.301560 0.455350 0.381841 O\n0.016164 0.308732 0.809019 O\n0.702311 0.280545 0.791975 O\n0.987859 0.424704 0.366169 O\n0.611463 0.417128 0.362467 O\n0.325339 0.274074 0.790999 O\n0.453847 0.281958 0.544501 O\n0.738158 0.424249 0.115757 O\n0.166610 0.137846 0.973418 O\n0.827471 0.272116 0.541813 O\n0.540702 0.131562 0.968297 O\n0.110655 0.416529 0.112053 O\n0.408549 0.384538 0.095959 O\n0.837552 0.099093 0.953202 O\n0.123020 0.240564 0.526529 O\n0.729788 0.169295 0.238313 O\n0.442889 0.026608 0.667138 O\n0.416791 0.138037 0.222811 O\n0.040551 0.131269 0.220114 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Zn",
"O"
],
"chemical_system": "Li-Nb-O-Zn",
"density": 4.5225839967211305,
"density_atomic": 0.08957802651816392,
"volume": 781.4416405546282,
"volume_molar": 6.7227879359218505,
"formula_full": "Li13 Nb14 Zn1 O42",
"formula_reduced": "Li13Nb14ZnO42",
"formula_anonymous": "AB13C14D42",
"energy": -575.71864011,
"energy_per_atom": -8.224552001571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.86464011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9038382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.233000Z",
"spacegroup": 1
},
{
"id": "mp-1198160",
"created_at": "2022-09-04T14:39:22.743584Z",
"structure_string": "Rb8 Li4 Fe4 Mo12 O48\n1.0\n5.950894 0.000000 0.000000\n0.000000 8.682382 0.000000\n0.000000 0.000000 25.016200\nRb Li Fe Mo O\n8 4 4 12 48\ndirect\n0.750000 0.876058 0.210448 Rb\n0.750000 0.623942 0.710448 Rb\n0.250000 0.123942 0.789552 Rb\n0.250000 0.376058 0.289552 Rb\n0.750000 0.451374 0.918849 Rb\n0.750000 0.048626 0.418849 Rb\n0.250000 0.548626 0.081151 Rb\n0.250000 0.951374 0.581151 Rb\n0.250000 0.686009 0.207758 Li\n0.250000 0.813991 0.707758 Li\n0.750000 0.313991 0.792242 Li\n0.750000 0.186009 0.292242 Li\n0.750000 0.198524 0.058825 Fe\n0.750000 0.301476 0.558825 Fe\n0.250000 0.801476 0.941175 Fe\n0.250000 0.698524 0.441175 Fe\n0.250000 0.201325 0.979929 Mo\n0.250000 0.298675 0.479929 Mo\n0.750000 0.798675 0.020071 Mo\n0.750000 0.701325 0.520071 Mo\n0.750000 0.438654 0.177763 Mo\n0.750000 0.061346 0.677763 Mo\n0.250000 0.561346 0.822237 Mo\n0.250000 0.938654 0.322237 Mo\n0.250000 0.061917 0.139112 Mo\n0.250000 0.438083 0.639112 Mo\n0.750000 0.938083 0.860888 Mo\n0.750000 0.561917 0.360888 Mo\n0.250000 0.248096 0.911905 O\n0.250000 0.251904 0.411905 O\n0.750000 0.751904 0.088095 O\n0.750000 0.748096 0.588095 O\n0.250000 0.996272 0.987840 O\n0.250000 0.503728 0.487840 O\n0.750000 0.003728 0.012160 O\n0.750000 0.496272 0.512160 O\n0.997506 0.287721 0.009706 O\n0.502494 0.212279 0.509706 O\n0.497506 0.712279 0.990294 O\n0.002494 0.787721 0.490294 O\n0.002494 0.712279 0.990294 O\n0.497506 0.787721 0.490294 O\n0.502494 0.287721 0.009706 O\n0.997506 0.212279 0.509706 O\n0.750000 0.275962 0.220829 O\n0.750000 0.224038 0.720829 O\n0.250000 0.724038 0.779171 O\n0.250000 0.775962 0.279171 O\n0.506507 0.553185 0.191355 O\n0.993493 0.946815 0.691355 O\n0.006507 0.446815 0.808645 O\n0.493493 0.053185 0.308645 O\n0.493493 0.446815 0.808645 O\n0.006507 0.053185 0.308645 O\n0.993493 0.553185 0.191355 O\n0.506507 0.946815 0.691355 O\n0.750000 0.382249 0.106708 O\n0.750000 0.117751 0.606708 O\n0.250000 0.617751 0.893292 O\n0.250000 0.882249 0.393292 O\n0.250000 0.180088 0.195773 O\n0.250000 0.319912 0.695773 O\n0.750000 0.819912 0.804227 O\n0.750000 0.680088 0.304227 O\n0.250000 0.865326 0.161113 O\n0.250000 0.634674 0.661113 O\n0.750000 0.134674 0.838887 O\n0.750000 0.365326 0.338887 O\n0.504638 0.101998 0.101648 O\n0.995362 0.398002 0.601648 O\n0.004638 0.898002 0.898352 O\n0.495362 0.601998 0.398352 O\n0.495362 0.898002 0.898352 O\n0.004638 0.601998 0.398352 O\n0.995362 0.101998 0.101648 O\n0.504638 0.398002 0.601648 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Rb",
"Li",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Li-Mo-O-Rb",
"density": 3.66675218892384,
"density_atomic": 0.05879916351699377,
"volume": 1292.5353942838822,
"volume_molar": 10.241881686394262,
"formula_full": "Rb8 Li4 Fe4 Mo12 O48",
"formula_reduced": "Rb2LiFe(MoO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -575.74681248,
"energy_per_atom": -7.575615953684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.32281248,
"band_gap": 2.6718,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9994724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.636000Z",
"spacegroup": 62
},
{
"id": "mp-1202251",
"created_at": "2022-09-04T14:46:53.615849Z",
"structure_string": "H12 C24 N36\n1.0\n4.216279 0.000000 0.000000\n0.000000 12.753900 0.000000\n0.000000 0.000000 17.001564\nH C N\n12 24 36\ndirect\n0.000000 0.056872 0.577294 H\n0.000000 0.943128 0.422706 H\n0.000000 0.182188 0.624949 H\n0.000000 0.817812 0.375051 H\n0.000000 0.615549 0.381659 H\n0.000000 0.384451 0.618341 H\n0.000000 0.443128 0.077294 H\n0.000000 0.556872 0.922706 H\n0.000000 0.317812 0.124949 H\n0.000000 0.682188 0.875051 H\n0.000000 0.115549 0.118341 H\n0.000000 0.884451 0.881659 H\n0.000000 0.964331 0.163159 C\n0.000000 0.035669 0.836841 C\n0.000000 0.829316 0.074391 C\n0.000000 0.170684 0.925609 C\n0.000000 0.802176 0.216742 C\n0.000000 0.197824 0.783258 C\n0.000000 0.651972 0.129323 C\n0.000000 0.348028 0.870677 C\n0.000000 0.633082 0.262321 C\n0.000000 0.366918 0.737679 C\n0.000000 0.464331 0.336841 C\n0.000000 0.535669 0.663159 C\n0.000000 0.329316 0.425609 C\n0.000000 0.670684 0.574391 C\n0.000000 0.133082 0.237679 C\n0.000000 0.866918 0.762321 C\n0.000000 0.151972 0.370677 C\n0.000000 0.848028 0.629323 C\n0.000000 0.181270 0.503924 C\n0.000000 0.818730 0.496076 C\n0.000000 0.302176 0.283258 C\n0.000000 0.697824 0.716742 C\n0.000000 0.318730 0.003924 C\n0.000000 0.681270 0.996076 C\n0.000000 0.905291 0.228122 N\n0.000000 0.094709 0.771878 N\n0.000000 0.932654 0.087703 N\n0.000000 0.067346 0.912297 N\n0.000000 0.761304 0.140324 N\n0.000000 0.238696 0.859676 N\n0.000000 0.737302 0.278145 N\n0.000000 0.262698 0.721855 N\n0.000000 0.612652 0.057720 N\n0.000000 0.387348 0.942280 N\n0.000000 0.588202 0.191761 N\n0.000000 0.411798 0.808239 N\n0.000000 0.573180 0.330041 N\n0.000000 0.426820 0.669959 N\n0.000000 0.405291 0.271878 N\n0.000000 0.594709 0.728122 N\n0.000000 0.432654 0.412297 N\n0.000000 0.567346 0.587703 N\n0.000000 0.288485 0.498641 N\n0.000000 0.711515 0.501359 N\n0.000000 0.261304 0.359676 N\n0.000000 0.738696 0.640324 N\n0.000000 0.237302 0.221855 N\n0.000000 0.762698 0.778145 N\n0.000000 0.073180 0.169959 N\n0.000000 0.926820 0.830041 N\n0.000000 0.088202 0.308239 N\n0.000000 0.911798 0.691761 N\n0.000000 0.112652 0.442280 N\n0.000000 0.887348 0.557720 N\n0.000000 0.137297 0.574489 N\n0.000000 0.862703 0.425511 N\n0.000000 0.788485 0.001359 N\n0.000000 0.211515 0.998641 N\n0.000000 0.362703 0.074489 N\n0.000000 0.637297 0.925511 N\n",
"nsites": 72,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.461383753952122,
"density_atomic": 0.07875375550087998,
"volume": 914.2421150848543,
"volume_molar": 7.646798202445988,
"formula_full": "H12 C24 N36",
"formula_reduced": "HC2N3",
"formula_anonymous": "AB2C3",
"energy": -575.76326699,
"energy_per_atom": -7.996712041527778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.76726699,
"band_gap": 2.4008000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.804000Z",
"spacegroup": 55
}
]
}