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=-id&page=11536",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=11534",
"results": [
{
"id": "mp-1040917",
"created_at": "2022-09-04T14:44:07.516054Z",
"structure_string": "Ca4 Fe8 P8 O32\n1.0\n2.527188 8.744408 0.000000\n-2.527188 8.744408 0.000000\n0.000000 7.964530 14.970018\nCa Fe P O\n4 8 8 32\ndirect\n0.167418 0.519273 0.141139 Ca\n0.480727 0.832582 0.358861 Ca\n0.519273 0.167418 0.641139 Ca\n0.832582 0.480727 0.858861 Ca\n0.377274 0.806503 0.038942 Fe\n0.193497 0.622726 0.461058 Fe\n0.622726 0.193497 0.961058 Fe\n0.000000 0.500000 0.000000 Fe\n0.806503 0.377274 0.538942 Fe\n0.660576 0.339424 0.750000 Fe\n0.339424 0.660576 0.250000 Fe\n0.500000 0.000000 0.500000 Fe\n0.484687 0.947250 0.131440 P\n0.803913 0.226507 0.388558 P\n0.515313 0.052750 0.868560 P\n0.226507 0.803913 0.888558 P\n0.947250 0.484687 0.631440 P\n0.052750 0.515313 0.368560 P\n0.196087 0.773493 0.611442 P\n0.773493 0.196087 0.111442 P\n0.195424 0.298905 0.894976 O\n0.655052 0.179808 0.072414 O\n0.298905 0.195424 0.394976 O\n0.640672 0.200048 0.460585 O\n0.643121 0.798222 0.946915 O\n0.658428 0.432923 0.305527 O\n0.799952 0.359328 0.039415 O\n0.929139 0.111889 0.866811 O\n0.359328 0.799952 0.539415 O\n0.820192 0.344948 0.427586 O\n0.631641 0.117770 0.856894 O\n0.047263 0.393376 0.714527 O\n0.344948 0.820192 0.927586 O\n0.111889 0.929139 0.366811 O\n0.804576 0.701095 0.105024 O\n0.368359 0.882230 0.143106 O\n0.393376 0.047263 0.214527 O\n0.200048 0.640672 0.960585 O\n0.117770 0.631641 0.356894 O\n0.952737 0.606624 0.285473 O\n0.888111 0.070861 0.633189 O\n0.798222 0.643121 0.446915 O\n0.070861 0.888111 0.133189 O\n0.432923 0.658428 0.805527 O\n0.179808 0.655052 0.572414 O\n0.701095 0.804576 0.605024 O\n0.606624 0.952737 0.785473 O\n0.201778 0.356879 0.553085 O\n0.356879 0.201778 0.053085 O\n0.567077 0.341572 0.194473 O\n0.341572 0.567077 0.694473 O\n0.882230 0.368359 0.643106 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-O-P",
"density": 3.430420946815466,
"density_atomic": 0.07859285434480141,
"volume": 661.6377587187045,
"volume_molar": 7.6624532983364535,
"formula_full": "Ca4 Fe8 P8 O32",
"formula_reduced": "CaFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -413.57658862,
"energy_per_atom": -7.953395935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.54458862,
"band_gap": 3.4349000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.000245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.879000Z",
"spacegroup": 15
},
{
"id": "mp-1040914",
"created_at": "2022-09-04T14:45:01.055651Z",
"structure_string": "Ca4 Ni8 P8 O32\n1.0\n2.477752 8.632856 0.000000\n-2.477752 8.632856 0.000000\n0.000000 7.975299 14.713962\nCa Ni P O\n4 8 8 32\ndirect\n0.476401 0.831889 0.860017 Ca\n0.168111 0.523599 0.639983 Ca\n0.831889 0.476401 0.360017 Ca\n0.523599 0.168111 0.139983 Ca\n0.193680 0.614392 0.962054 Ni\n0.385608 0.806320 0.537946 Ni\n0.806320 0.385608 0.037946 Ni\n0.500000 0.000000 0.000000 Ni\n0.614392 0.193680 0.462054 Ni\n0.654997 0.345003 0.250000 Ni\n0.345003 0.654997 0.750000 Ni\n0.000000 0.500000 0.500000 Ni\n0.053604 0.515004 0.868119 P\n0.773040 0.191310 0.612701 P\n0.946396 0.484996 0.131881 P\n0.191310 0.773040 0.112701 P\n0.515004 0.053604 0.368119 P\n0.484996 0.946396 0.631881 P\n0.226960 0.808690 0.387299 P\n0.808690 0.226960 0.887299 P\n0.690560 0.812072 0.104765 O\n0.829352 0.336624 0.926031 O\n0.812072 0.690560 0.604765 O\n0.784163 0.371642 0.540676 O\n0.195195 0.359255 0.049661 O\n0.564462 0.331741 0.698446 O\n0.628358 0.215837 0.959324 O\n0.879969 0.082466 0.131479 O\n0.215837 0.628358 0.459324 O\n0.663376 0.170648 0.573969 O\n0.869077 0.372315 0.143562 O\n0.612664 0.945487 0.285239 O\n0.170648 0.663376 0.073969 O\n0.082466 0.879969 0.631479 O\n0.309440 0.187928 0.895235 O\n0.130923 0.627685 0.856438 O\n0.945487 0.612664 0.785239 O\n0.371642 0.784163 0.040676 O\n0.372315 0.869077 0.643562 O\n0.387336 0.054513 0.714761 O\n0.917534 0.120031 0.368521 O\n0.359255 0.195195 0.549661 O\n0.120031 0.917534 0.868521 O\n0.331741 0.564462 0.198446 O\n0.336624 0.829352 0.426031 O\n0.187928 0.309440 0.395235 O\n0.054513 0.387336 0.214761 O\n0.640745 0.804805 0.450339 O\n0.804805 0.640745 0.950339 O\n0.668259 0.435538 0.801554 O\n0.435538 0.668259 0.301554 O\n0.627685 0.130923 0.356438 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P",
"density": 3.6658640157702274,
"density_atomic": 0.08260976481586267,
"volume": 629.4655373478922,
"volume_molar": 7.289865518227008,
"formula_full": "Ca4 Ni8 P8 O32",
"formula_reduced": "CaNi2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -386.12974374,
"energy_per_atom": -7.425571994999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.81774374,
"band_gap": 3.1073000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.139000Z",
"spacegroup": 15
},
{
"id": "mp-1040910",
"created_at": "2022-09-04T14:47:37.740531Z",
"structure_string": "V12 O24\n1.0\n6.010848 0.000000 0.000000\n-2.983758 5.228462 0.000000\n-0.089820 -0.119391 14.187768\nV O\n12 24\ndirect\n0.311036 0.634780 0.833870 V\n0.863388 0.674732 0.834529 V\n0.978415 0.973250 0.507254 V\n0.822960 0.185103 0.835118 V\n0.530347 0.009754 0.503451 V\n0.311637 0.161120 0.345970 V\n0.332203 0.166760 0.715612 V\n0.653047 0.316936 0.180698 V\n0.499412 0.524624 0.502873 V\n0.175285 0.332140 0.165604 V\n0.173321 0.846860 0.162730 V\n0.664991 0.830618 0.043907 V\n0.699963 0.337287 0.902294 O\n0.996025 0.495277 0.757127 O\n0.165219 0.363224 0.901917 O\n0.137713 0.798338 0.903179 O\n0.354839 0.670405 0.563659 O\n0.506385 0.498558 0.758102 O\n0.669972 0.836612 0.427142 O\n0.484968 0.988566 0.760828 O\n0.666869 0.832490 0.909795 O\n0.835346 0.685801 0.566883 O\n0.816840 0.149991 0.567414 O\n0.002604 0.005576 0.761820 O\n0.055256 0.027819 0.249019 O\n0.195778 0.882466 0.420364 O\n0.176991 0.302702 0.420344 O\n0.354721 0.179689 0.097435 O\n0.333807 0.170121 0.582500 O\n0.484953 0.026653 0.251042 O\n0.481655 0.449779 0.252881 O\n0.608953 0.313394 0.420758 O\n0.820067 0.137810 0.089467 O\n0.818919 0.677358 0.087881 O\n0.995337 0.503388 0.218451 O\n0.354098 0.676682 0.087667 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.706569650458726,
"density_atomic": 0.08073813639275579,
"volume": 445.88594198998743,
"volume_molar": 7.458855293246941,
"formula_full": "V12 O24",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -311.17751415,
"energy_per_atom": -8.643819837499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.28951415,
"band_gap": 0.9116000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.123000Z",
"spacegroup": 1
},
{
"id": "mp-1040904",
"created_at": "2022-09-04T14:42:43.535459Z",
"structure_string": "Mg4 Ti8 Cu8 O32\n1.0\n6.419914 0.000000 -0.116498\n0.000000 8.356836 0.000000\n-0.115897 0.000000 12.072104\nMg Ti Cu O\n4 8 8 32\ndirect\n0.113339 0.157746 0.047785 Mg\n0.886661 0.842254 0.952215 Mg\n0.886661 0.657746 0.452215 Mg\n0.113339 0.342254 0.547785 Mg\n0.098239 0.458233 0.839816 Ti\n0.098239 0.041767 0.339816 Ti\n0.612821 0.089054 0.137206 Ti\n0.901761 0.958233 0.660184 Ti\n0.387179 0.910946 0.862794 Ti\n0.387179 0.589054 0.362794 Ti\n0.612821 0.410946 0.637206 Ti\n0.901761 0.541767 0.160184 Ti\n0.765099 0.182301 0.875432 Cu\n0.373871 0.061738 0.628117 Cu\n0.626129 0.938262 0.371883 Cu\n0.234901 0.817699 0.124568 Cu\n0.765099 0.317699 0.375432 Cu\n0.373871 0.438262 0.128117 Cu\n0.234901 0.682301 0.624568 Cu\n0.626129 0.561738 0.871883 Cu\n0.031366 0.243274 0.397280 O\n0.650084 0.014603 0.604331 O\n0.192944 0.575579 0.475542 O\n0.807056 0.075579 0.024458 O\n0.031366 0.256726 0.897280 O\n0.968634 0.756726 0.602720 O\n0.092654 0.112638 0.613832 O\n0.500240 0.895762 0.141865 O\n0.500240 0.604238 0.641865 O\n0.305050 0.874895 0.708737 O\n0.694950 0.374895 0.791263 O\n0.499760 0.104238 0.858135 O\n0.907346 0.887363 0.386168 O\n0.883008 0.533170 0.308059 O\n0.417618 0.271197 0.585313 O\n0.417618 0.228803 0.085313 O\n0.116992 0.033170 0.191941 O\n0.499760 0.395762 0.358135 O\n0.116992 0.466830 0.691941 O\n0.807056 0.424421 0.524458 O\n0.650084 0.485397 0.104331 O\n0.694950 0.125105 0.291263 O\n0.968634 0.743274 0.102720 O\n0.092654 0.387362 0.113832 O\n0.192944 0.924421 0.975542 O\n0.582382 0.771197 0.914687 O\n0.349916 0.985397 0.395669 O\n0.349916 0.514603 0.895669 O\n0.907346 0.612637 0.886168 O\n0.582382 0.728803 0.414687 O\n0.305050 0.625105 0.208737 O\n0.883008 0.966830 0.808059 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Ti",
"density": 3.8477610542368343,
"density_atomic": 0.08030173923791045,
"volume": 647.5575808630905,
"volume_molar": 7.499390196466564,
"formula_full": "Mg4 Ti8 Cu8 O32",
"formula_reduced": "MgTi2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -381.06752392,
"energy_per_atom": -7.328221613846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.08352392,
"band_gap": 0.2861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.296000Z",
"spacegroup": 14
},
{
"id": "mp-1040903",
"created_at": "2022-09-04T14:39:44.125636Z",
"structure_string": "Ca2 La2 Cr2 Cu2 O12\n1.0\n5.551977 0.000000 0.000000\n0.000000 5.472375 0.000000\n0.000000 5.463098 7.682444\nCa La Cr Cu O\n2 2 2 2 12\ndirect\n0.699368 0.260006 0.250578 Ca\n0.300632 0.260006 0.750578 Ca\n0.212479 0.742835 0.249953 La\n0.787521 0.742835 0.749953 La\n0.250897 0.997942 0.501021 Cr\n0.749103 0.997942 0.001021 Cr\n0.248549 0.499635 0.999446 Cu\n0.751451 0.499635 0.499446 Cu\n0.729593 0.170440 0.756301 O\n0.464398 0.747522 0.041656 O\n0.458290 0.317743 0.462016 O\n0.948192 0.671394 0.042132 O\n0.961858 0.251638 0.452543 O\n0.232984 0.840844 0.744356 O\n0.270407 0.170440 0.256301 O\n0.535602 0.747522 0.541656 O\n0.541710 0.317743 0.962016 O\n0.051808 0.671394 0.542132 O\n0.038142 0.251638 0.952543 O\n0.767016 0.840844 0.244356 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Cr",
"Cu",
"O"
],
"chemical_system": "Ca-Cr-Cu-La-O",
"density": 5.5565042755303375,
"density_atomic": 0.08568545040461945,
"volume": 233.41185587001087,
"volume_molar": 7.028195255510187,
"formula_full": "Ca2 La2 Cr2 Cu2 O12",
"formula_reduced": "CaLaCrCuO6",
"formula_anonymous": "ABCDE6",
"energy": -149.87444843999998,
"energy_per_atom": -7.493722421999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.63244844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9312727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.998000Z",
"spacegroup": 7
},
{
"id": "mp-1040902",
"created_at": "2022-09-04T14:40:34.199846Z",
"structure_string": "Mg4 Cr8 P8 O32\n1.0\n2.528335 8.872411 0.000000\n-2.528335 8.872411 0.000000\n0.000000 8.283166 14.255842\nMg Cr P O\n4 8 8 32\ndirect\n0.146058 0.574283 0.624983 Mg\n0.425717 0.853942 0.875017 Mg\n0.574283 0.146058 0.124983 Mg\n0.853942 0.425717 0.375017 Mg\n0.364554 0.836726 0.530662 Cr\n0.163274 0.635446 0.969338 Cr\n0.635446 0.163274 0.469338 Cr\n0.000000 0.500000 0.500000 Cr\n0.836726 0.364554 0.030662 Cr\n0.683303 0.316697 0.250000 Cr\n0.316697 0.683303 0.750000 Cr\n0.500000 0.000000 0.000000 Cr\n0.489670 0.936285 0.642385 P\n0.808323 0.225441 0.893006 P\n0.510330 0.063715 0.357615 P\n0.225441 0.808323 0.393006 P\n0.936285 0.489670 0.142385 P\n0.063715 0.510330 0.857615 P\n0.191677 0.774559 0.106994 P\n0.774559 0.191677 0.606994 P\n0.187569 0.297210 0.394457 O\n0.601094 0.222486 0.584305 O\n0.297210 0.187569 0.894457 O\n0.671764 0.174264 0.978512 O\n0.650037 0.801297 0.437429 O\n0.680291 0.385782 0.806435 O\n0.825736 0.328236 0.521488 O\n0.924477 0.126858 0.379909 O\n0.328236 0.825736 0.021488 O\n0.777514 0.398906 0.915695 O\n0.606948 0.143297 0.358357 O\n0.988027 0.416731 0.236374 O\n0.398906 0.777514 0.415695 O\n0.126858 0.924477 0.879909 O\n0.812431 0.702790 0.605543 O\n0.393052 0.856703 0.641643 O\n0.416731 0.988027 0.736374 O\n0.174264 0.671764 0.478512 O\n0.143297 0.606948 0.858357 O\n0.011973 0.583269 0.763626 O\n0.873142 0.075523 0.120091 O\n0.801297 0.650037 0.937429 O\n0.075523 0.873142 0.620091 O\n0.385782 0.680291 0.306435 O\n0.222486 0.601094 0.084305 O\n0.702790 0.812431 0.105543 O\n0.583269 0.011973 0.263626 O\n0.198703 0.349963 0.062571 O\n0.349963 0.198703 0.562571 O\n0.614218 0.319709 0.693565 O\n0.319709 0.614218 0.193565 O\n0.856703 0.393052 0.141643 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-O-P",
"density": 3.304947869590212,
"density_atomic": 0.08130255733286341,
"volume": 639.5862775521947,
"volume_molar": 7.407074214584124,
"formula_full": "Mg4 Cr8 P8 O32",
"formula_reduced": "MgCr2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -421.12214204,
"energy_per_atom": -8.098502731538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.14614204,
"band_gap": 2.2087000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9981862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.535000Z",
"spacegroup": 15
},
{
"id": "mp-1040901",
"created_at": "2022-09-04T14:45:19.863119Z",
"structure_string": "Ti8 Zn4 Cu8 O32\n1.0\n8.398093 0.000000 0.000000\n0.000000 6.454393 0.000000\n0.000000 0.314824 12.006011\nTi Zn Cu O\n8 4 8 32\ndirect\n0.542967 0.900533 0.841475 Ti\n0.957033 0.900533 0.341475 Ti\n0.910355 0.391112 0.136395 Ti\n0.042967 0.099467 0.658525 Ti\n0.089645 0.608888 0.863605 Ti\n0.410355 0.608888 0.363605 Ti\n0.589645 0.391112 0.636395 Ti\n0.457033 0.099467 0.158525 Ti\n0.841058 0.889808 0.050529 Zn\n0.158942 0.110192 0.949471 Zn\n0.341058 0.110192 0.449471 Zn\n0.658942 0.889808 0.550529 Zn\n0.816262 0.237248 0.875636 Cu\n0.940462 0.624507 0.628089 Cu\n0.059538 0.375493 0.371911 Cu\n0.183738 0.762752 0.124364 Cu\n0.683738 0.237248 0.375636 Cu\n0.559538 0.624507 0.128089 Cu\n0.316262 0.762752 0.624364 Cu\n0.440462 0.375493 0.871911 Cu\n0.756796 0.971206 0.398364 O\n0.984892 0.348968 0.602560 O\n0.422004 0.803902 0.476501 O\n0.922004 0.196098 0.023499 O\n0.743204 0.971206 0.898364 O\n0.243204 0.028794 0.601636 O\n0.892103 0.904494 0.614356 O\n0.103241 0.500417 0.141468 O\n0.396759 0.500417 0.641468 O\n0.126197 0.691658 0.709756 O\n0.626197 0.308342 0.790244 O\n0.896759 0.499583 0.858532 O\n0.107897 0.095506 0.385644 O\n0.466296 0.119269 0.307075 O\n0.730942 0.583445 0.585868 O\n0.769058 0.583445 0.085868 O\n0.966296 0.880731 0.192925 O\n0.603241 0.499583 0.358532 O\n0.533704 0.880731 0.692925 O\n0.577996 0.196098 0.523499 O\n0.515108 0.348968 0.102560 O\n0.873803 0.308342 0.290244 O\n0.256796 0.028794 0.101636 O\n0.607897 0.904494 0.114356 O\n0.077996 0.803902 0.976501 O\n0.230942 0.416555 0.914132 O\n0.015108 0.651032 0.397440 O\n0.484892 0.651032 0.897440 O\n0.392103 0.095506 0.885644 O\n0.269058 0.416555 0.414132 O\n0.373803 0.691658 0.209756 O\n0.033704 0.119269 0.807075 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ti-Zn",
"density": 4.248228365000617,
"density_atomic": 0.07990400015315875,
"volume": 650.7809358771426,
"volume_molar": 7.536719999570551,
"formula_full": "Ti8 Zn4 Cu8 O32",
"formula_reduced": "Ti2Zn(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -367.88814765,
"energy_per_atom": -7.074772070192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.90414765,
"band_gap": 0.3166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.392000Z",
"spacegroup": 14
},
{
"id": "mp-10409",
"created_at": "2022-09-04T14:43:12.116235Z",
"structure_string": "Ba8 Nd4 Cd6 Se20\n1.0\n2.201229 -9.599794 0.000000\n2.201229 9.599794 0.000000\n0.000000 0.000000 28.054501\nBa Nd Cd Se\n8 4 6 20\ndirect\n0.594237 0.405763 0.338935 Ba\n0.405763 0.594237 0.838935 Ba\n0.575101 0.424899 0.157586 Ba\n0.424899 0.575101 0.657586 Ba\n0.165899 0.834101 0.609625 Ba\n0.834101 0.165899 0.109625 Ba\n0.165566 0.834434 0.892161 Ba\n0.834434 0.165566 0.392161 Ba\n0.502960 0.497040 0.499676 Nd\n0.497040 0.502960 0.999676 Nd\n0.082482 0.917518 0.753800 Nd\n0.917518 0.082482 0.253800 Nd\n0.214671 0.785329 0.231423 Cd\n0.785329 0.214671 0.731423 Cd\n0.155680 0.844320 0.461306 Cd\n0.844320 0.155680 0.961306 Cd\n0.148218 0.851782 0.045150 Cd\n0.851782 0.148218 0.545150 Cd\n0.420766 0.579234 0.324576 Se\n0.579234 0.420766 0.824576 Se\n0.407460 0.592540 0.181676 Se\n0.592540 0.407460 0.681676 Se\n0.345949 0.654051 0.490160 Se\n0.654051 0.345949 0.990160 Se\n0.343564 0.656436 0.018473 Se\n0.656436 0.343564 0.518473 Se\n0.237264 0.762736 0.769258 Se\n0.762736 0.237264 0.269258 Se\n0.209918 0.790082 0.377341 Se\n0.790082 0.209918 0.877341 Se\n0.206684 0.793316 0.131564 Se\n0.793316 0.206684 0.631564 Se\n0.071930 0.928070 0.247723 Se\n0.928070 0.071930 0.747723 Se\n0.015439 0.984561 0.429665 Se\n0.984561 0.015439 0.929665 Se\n0.990386 0.009614 0.574031 Se\n0.009614 0.990386 0.074031 Se\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Cd",
"Se"
],
"chemical_system": "Ba-Cd-Nd-Se",
"density": 5.502994462190037,
"density_atomic": 0.03204969589723051,
"volume": 1185.65867588415,
"volume_molar": 18.790009051288337,
"formula_full": "Ba8 Nd4 Cd6 Se20",
"formula_reduced": "Ba4Nd2Cd3Se10",
"formula_anonymous": "A2B3C4D10",
"energy": -178.01975353,
"energy_per_atom": -4.684730356052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.57975352999998,
"band_gap": 1.5191,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001731,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.345000Z",
"spacegroup": 36
},
{
"id": "mp-1040898",
"created_at": "2022-09-04T14:48:00.076270Z",
"structure_string": "Zn2 P8 W6 O28\n1.0\n8.225611 0.000000 0.000000\n0.000000 7.682261 0.000000\n0.000000 3.470770 9.460451\nZn P W O\n2 8 6 28\ndirect\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.933619 0.405416 0.696677 P\n0.433619 0.594584 0.803323 P\n0.066381 0.594584 0.303323 P\n0.566381 0.405416 0.196677 P\n0.192075 0.109726 0.701634 P\n0.692075 0.890274 0.798366 P\n0.807925 0.890274 0.298366 P\n0.307925 0.109726 0.201634 P\n0.127873 0.804834 0.531900 W\n0.627873 0.195166 0.968100 W\n0.872127 0.195166 0.468100 W\n0.372127 0.804834 0.031900 W\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.354840 0.130236 0.630363 O\n0.854840 0.869764 0.869637 O\n0.645160 0.869764 0.369637 O\n0.145160 0.130236 0.130363 O\n0.338235 0.696325 0.668675 O\n0.838235 0.303675 0.831325 O\n0.661765 0.303675 0.331325 O\n0.161765 0.696325 0.168675 O\n0.847951 0.391420 0.566819 O\n0.347951 0.608580 0.933181 O\n0.152049 0.608580 0.433181 O\n0.652049 0.391420 0.066819 O\n0.112792 0.297435 0.707164 O\n0.612792 0.702565 0.792836 O\n0.887208 0.702565 0.292836 O\n0.387208 0.297435 0.207164 O\n0.522011 0.603507 0.181372 O\n0.022011 0.396493 0.318628 O\n0.477989 0.396493 0.818628 O\n0.977989 0.603507 0.681372 O\n0.796381 0.012650 0.138151 O\n0.296381 0.987350 0.361849 O\n0.203619 0.987350 0.861849 O\n0.703619 0.012650 0.638151 O\n0.433734 0.034272 0.115452 O\n0.933734 0.965728 0.384548 O\n0.566266 0.965728 0.884548 O\n0.066266 0.034272 0.615452 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Zn",
"P",
"W",
"O"
],
"chemical_system": "O-P-W-Zn",
"density": 5.359871350639048,
"density_atomic": 0.07360098229711473,
"volume": 597.8181082200701,
"volume_molar": 8.1821472649504,
"formula_full": "Zn2 P8 W6 O28",
"formula_reduced": "ZnP4W3O14",
"formula_anonymous": "AB3C4D14",
"energy": -350.71471503,
"energy_per_atom": -7.970788977954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.85071503,
"band_gap": 1.4825,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.015000Z",
"spacegroup": 14
},
{
"id": "mp-1040893",
"created_at": "2022-09-04T14:46:24.599381Z",
"structure_string": "Zn4 Cr8 P8 O36\n1.0\n6.288390 0.000000 0.000000\n0.000000 7.391181 0.000000\n0.000000 0.000000 14.112208\nZn Cr P O\n4 8 8 36\ndirect\n0.750000 0.933566 0.776209 Zn\n0.750000 0.566434 0.276209 Zn\n0.250000 0.433566 0.723791 Zn\n0.250000 0.066434 0.223791 Zn\n0.750000 0.356713 0.877878 Cr\n0.250000 0.643287 0.122122 Cr\n0.250000 0.856713 0.622122 Cr\n0.750000 0.143287 0.377878 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.363491 0.928089 P\n0.750000 0.636509 0.071911 P\n0.750000 0.863491 0.571911 P\n0.250000 0.136509 0.428089 P\n0.750000 0.387998 0.693434 P\n0.750000 0.112002 0.193434 P\n0.250000 0.887998 0.806566 P\n0.250000 0.612002 0.306566 P\n0.039296 0.606696 0.366182 O\n0.539296 0.393304 0.633818 O\n0.960704 0.106696 0.133818 O\n0.460704 0.893304 0.866182 O\n0.960704 0.393304 0.633818 O\n0.460704 0.606696 0.366182 O\n0.039296 0.893304 0.866182 O\n0.539296 0.106696 0.133818 O\n0.250000 0.329263 0.475780 O\n0.750000 0.670737 0.524220 O\n0.750000 0.829263 0.024220 O\n0.250000 0.170737 0.975780 O\n0.750000 0.129726 0.947094 O\n0.250000 0.870274 0.052906 O\n0.250000 0.629726 0.552906 O\n0.750000 0.370274 0.447094 O\n0.750000 0.210311 0.754577 O\n0.250000 0.789689 0.245423 O\n0.250000 0.710311 0.745423 O\n0.750000 0.289689 0.254577 O\n0.437915 0.125945 0.357621 O\n0.937915 0.874055 0.642379 O\n0.562085 0.625945 0.142379 O\n0.062085 0.374055 0.857621 O\n0.562085 0.874055 0.642379 O\n0.062085 0.125945 0.357621 O\n0.437915 0.374055 0.857621 O\n0.937915 0.625945 0.142379 O\n0.750000 0.492667 0.996984 O\n0.250000 0.041609 0.732474 O\n0.250000 0.458391 0.232474 O\n0.750000 0.541609 0.767526 O\n0.750000 0.007333 0.496984 O\n0.250000 0.992667 0.503016 O\n0.250000 0.507333 0.003016 O\n0.750000 0.958391 0.267526 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P-Zn",
"density": 3.8009268323641474,
"density_atomic": 0.08537677621039884,
"volume": 655.9160756081492,
"volume_molar": 7.05360523939121,
"formula_full": "Zn4 Cr8 P8 O36",
"formula_reduced": "ZnCr2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -440.98460747,
"energy_per_atom": -7.874725133392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -400.26060747,
"band_gap": 2.0125,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0003153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.370000Z",
"spacegroup": 62
},
{
"id": "mp-1040892",
"created_at": "2022-09-04T14:47:18.363630Z",
"structure_string": "Ti8 Zn2 O18\n1.0\n8.515053 0.000000 0.000000\n0.000000 8.515053 0.000000\n0.000000 0.000000 5.017222\nTi Zn O\n8 2 18\ndirect\n0.088959 0.780275 0.623339 Ti\n0.219725 0.088959 0.376661 Ti\n0.719725 0.588959 0.623339 Ti\n0.588959 0.280275 0.376661 Ti\n0.911041 0.219725 0.623339 Ti\n0.280275 0.411041 0.623339 Ti\n0.411041 0.719725 0.376661 Ti\n0.780275 0.911041 0.376661 Ti\n0.000000 0.500000 0.035104 Zn\n0.500000 0.000000 0.964896 Zn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.727450 0.933844 0.050893 O\n0.433844 0.772550 0.050893 O\n0.566156 0.227450 0.050893 O\n0.272550 0.066156 0.050893 O\n0.772550 0.566156 0.949107 O\n0.066156 0.727450 0.949107 O\n0.933844 0.272550 0.949107 O\n0.227450 0.433844 0.949107 O\n0.107423 0.290240 0.474920 O\n0.790240 0.392577 0.474920 O\n0.209760 0.607423 0.474920 O\n0.892577 0.709760 0.474920 O\n0.607423 0.790240 0.525080 O\n0.709760 0.107423 0.525080 O\n0.290240 0.892577 0.525080 O\n0.392577 0.209760 0.525080 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 3.6597073118402905,
"density_atomic": 0.07696973697285527,
"volume": 363.77933849344834,
"volume_molar": 7.824037078525829,
"formula_full": "Ti8 Zn2 O18",
"formula_reduced": "Ti4ZnO9",
"formula_anonymous": "AB4C9",
"energy": -241.38584805,
"energy_per_atom": -8.620923144642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.01984805000004,
"band_gap": 2.7184,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.403000Z",
"spacegroup": 85
},
{
"id": "mp-1040889",
"created_at": "2022-09-04T14:46:20.986630Z",
"structure_string": "Ca4 Cr8 P8 O36\n1.0\n6.446340 0.000000 0.000000\n0.000000 7.447416 0.000000\n0.000000 0.000000 14.318778\nCa Cr P O\n4 8 8 36\ndirect\n0.750000 0.892293 0.779625 Ca\n0.750000 0.607707 0.279625 Ca\n0.250000 0.392293 0.720375 Ca\n0.250000 0.107707 0.220375 Ca\n0.750000 0.351044 0.878278 Cr\n0.250000 0.648956 0.121722 Cr\n0.250000 0.851044 0.621722 Cr\n0.750000 0.148956 0.378278 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.360291 0.934467 P\n0.750000 0.639709 0.065533 P\n0.750000 0.860291 0.565533 P\n0.250000 0.139709 0.434467 P\n0.750000 0.391176 0.691080 P\n0.750000 0.108824 0.191080 P\n0.250000 0.891176 0.808920 P\n0.250000 0.608824 0.308920 P\n0.052236 0.604009 0.370398 O\n0.552236 0.395991 0.629602 O\n0.947764 0.104009 0.129602 O\n0.447764 0.895991 0.870398 O\n0.947764 0.395991 0.629602 O\n0.447764 0.604009 0.370398 O\n0.052236 0.895991 0.870398 O\n0.552236 0.104009 0.129602 O\n0.250000 0.330265 0.482944 O\n0.750000 0.669736 0.517056 O\n0.750000 0.830264 0.017056 O\n0.250000 0.169735 0.982944 O\n0.750000 0.124295 0.943932 O\n0.250000 0.875705 0.056068 O\n0.250000 0.624295 0.556068 O\n0.750000 0.375705 0.443932 O\n0.750000 0.217451 0.752134 O\n0.250000 0.782549 0.247866 O\n0.250000 0.717451 0.747866 O\n0.750000 0.282549 0.252134 O\n0.438014 0.132803 0.367068 O\n0.938014 0.867197 0.632932 O\n0.561986 0.632803 0.132932 O\n0.061986 0.367197 0.867068 O\n0.561986 0.867197 0.632932 O\n0.061986 0.132803 0.367068 O\n0.438014 0.367197 0.867068 O\n0.938014 0.632803 0.132932 O\n0.750000 0.496890 0.991917 O\n0.250000 0.043123 0.733826 O\n0.250000 0.456877 0.233826 O\n0.750000 0.543123 0.766174 O\n0.750000 0.003110 0.491917 O\n0.250000 0.996890 0.508083 O\n0.250000 0.503110 0.008083 O\n0.750000 0.956877 0.266174 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"P",
"O"
],
"chemical_system": "Ca-Cr-O-P",
"density": 3.3819536240598405,
"density_atomic": 0.08146353465224339,
"volume": 687.4241369350874,
"volume_molar": 7.392437347222521,
"formula_full": "Ca4 Cr8 P8 O36",
"formula_reduced": "CaCr2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -464.36356243000006,
"energy_per_atom": -8.292206471964287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.63956243,
"band_gap": 1.9363000000000008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0008676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.106000Z",
"spacegroup": 62
}
]
}