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=-created_at&page=1716",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=1714",
"results": [
{
"id": "mp-1028403",
"created_at": "2022-09-04T14:47:10.199537Z",
"structure_string": "Ce1 Mg14 Ni1\n1.0\n6.587011 0.000000 0.000000\n-3.293506 5.704518 -0.000000\n-0.000000 0.000000 10.480079\nCe Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ce\n0.159157 0.829578 0.125000 Mg\n0.182500 0.841250 0.625000 Mg\n0.670422 0.340843 0.125000 Mg\n0.658750 0.317500 0.625000 Mg\n0.670422 0.829578 0.125000 Mg\n0.658750 0.841250 0.625000 Mg\n0.326106 0.173894 0.354888 Mg\n0.326106 0.173894 0.895112 Mg\n0.326106 0.652212 0.354888 Mg\n0.326106 0.652212 0.895112 Mg\n0.847788 0.173894 0.354888 Mg\n0.847788 0.173894 0.895112 Mg\n0.833333 0.666667 0.386049 Mg\n0.833333 0.666667 0.863951 Mg\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Ni"
],
"chemical_system": "Ce-Mg-Ni",
"density": 2.273159625874928,
"density_atomic": 0.04063011791346056,
"volume": 393.7965435906175,
"volume_molar": 14.821863851901089,
"formula_full": "Ce1 Mg14 Ni1",
"formula_reduced": "CeMg14Ni",
"formula_anonymous": "ABC14",
"energy": -32.5603614,
"energy_per_atom": -2.0350225875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.5603614,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7481162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.134000Z",
"spacegroup": 187
},
{
"id": "mp-505108",
"created_at": "2022-09-04T14:47:10.192320Z",
"structure_string": "Fe4 Sn4 H48 O24 F24\n1.0\n6.661974 -0.026917 -0.749369\n-0.860018 6.587302 5.954666\n1.647015 -13.268876 14.916679\nFe Sn H O F\n4 4 48 24 24\ndirect\n0.500049 0.499848 0.500036 Fe\n0.500096 0.999971 0.750031 Fe\n0.499980 0.499985 0.000044 Fe\n0.500019 0.000081 0.249946 Fe\n0.000171 0.999880 0.499954 Sn\n0.999980 0.500009 0.750019 Sn\n0.999834 0.000120 0.000050 Sn\n0.000009 0.500012 0.249961 Sn\n0.699132 0.257419 0.466987 H\n0.699321 0.757545 0.716891 H\n0.699099 0.257534 0.966856 H\n0.697150 0.757215 0.217635 H\n0.191669 0.511438 0.406181 H\n0.191705 0.011283 0.656178 H\n0.191368 0.511441 0.906169 H\n0.189065 0.011824 0.156525 H\n0.323672 0.445085 0.627080 H\n0.323721 0.945039 0.877073 H\n0.323511 0.444873 0.126893 H\n0.321933 0.945310 0.376338 H\n0.300916 0.742433 0.533097 H\n0.300674 0.242496 0.783101 H\n0.300876 0.742604 0.033040 H\n0.302791 0.242892 0.282368 H\n0.808743 0.488537 0.593828 H\n0.808423 0.988681 0.843855 H\n0.808410 0.488584 0.093818 H\n0.810866 0.988195 0.343447 H\n0.676509 0.555083 0.373090 H\n0.676211 0.054910 0.622991 H\n0.676274 0.554905 0.872952 H\n0.678035 0.054642 0.123657 H\n0.463473 0.197273 0.457457 H\n0.463545 0.697451 0.707600 H\n0.463379 0.197363 0.957554 H\n0.462105 0.697975 0.206220 H\n0.112539 0.372675 0.454633 H\n0.112484 0.872785 0.704756 H\n0.112542 0.372696 0.954653 H\n0.110832 0.872286 0.204499 H\n0.281856 0.287923 0.587790 H\n0.281678 0.787904 0.837818 H\n0.281986 0.287757 0.087581 H\n0.283250 0.787828 0.337145 H\n0.536614 0.802591 0.542458 H\n0.536437 0.302611 0.792378 H\n0.536525 0.802755 0.042516 H\n0.537865 0.302106 0.293774 H\n0.887550 0.627288 0.545352 H\n0.887545 0.127175 0.795253 H\n0.887413 0.627357 0.045344 H\n0.889172 0.127738 0.295481 H\n0.718049 0.712158 0.412419 H\n0.718248 0.212112 0.662202 H\n0.718041 0.712083 0.912210 H\n0.716773 0.212148 0.162834 H\n0.566682 0.289264 0.462414 O\n0.566846 0.789429 0.712422 O\n0.566606 0.289373 0.962352 O\n0.565311 0.789582 0.212188 O\n0.214198 0.465508 0.449489 O\n0.214292 0.965515 0.699525 O\n0.214293 0.465473 0.949435 O\n0.211736 0.965673 0.199756 O\n0.364393 0.390324 0.588213 O\n0.364398 0.890220 0.838211 O\n0.364602 0.390092 0.088068 O\n0.365053 0.890519 0.337830 O\n0.433387 0.710570 0.537646 O\n0.433146 0.210614 0.787599 O\n0.433338 0.710753 0.037592 O\n0.434639 0.210507 0.287814 O\n0.785837 0.534479 0.550565 O\n0.785748 0.034438 0.800520 O\n0.785782 0.534533 0.050519 O\n0.788223 0.034404 0.300220 O\n0.635362 0.609829 0.411913 O\n0.635583 0.109781 0.661844 O\n0.635612 0.609650 0.911832 O\n0.634944 0.109488 0.162153 O\n0.265094 0.538830 0.700690 F\n0.264793 0.038669 0.950608 F\n0.264332 0.538651 0.200125 F\n0.264665 0.038392 0.450231 F\n0.940070 0.201025 0.468197 F\n0.939986 0.701103 0.718182 F\n0.939767 0.201114 0.968121 F\n0.938437 0.700442 0.218084 F\n0.137869 0.602877 0.330992 F\n0.137655 0.102143 0.581119 F\n0.136798 0.602245 0.831284 F\n0.137349 0.102591 0.081146 F\n0.735701 0.461339 0.299820 F\n0.735177 0.961334 0.549398 F\n0.734838 0.461222 0.799309 F\n0.735340 0.961604 0.049774 F\n0.060250 0.798901 0.531868 F\n0.059997 0.298889 0.781808 F\n0.059910 0.798976 0.031811 F\n0.061536 0.299592 0.281877 F\n0.863218 0.397758 0.668737 F\n0.862355 0.897832 0.918894 F\n0.862105 0.397107 0.168943 F\n0.862635 0.897433 0.418849 F\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Fe",
"Sn",
"H",
"O",
"F"
],
"chemical_system": "F-Fe-H-O-Sn",
"density": 2.232736649178205,
"density_atomic": 0.0881390608042801,
"volume": 1179.9535762122584,
"volume_molar": 6.832544736745778,
"formula_full": "Fe4 Sn4 H48 O24 F24",
"formula_reduced": "FeSnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -558.69294635,
"energy_per_atom": -5.372047561057693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.09294635,
"band_gap": 2.0402,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.819000Z",
"spacegroup": 148
},
{
"id": "mp-1183804",
"created_at": "2022-09-04T14:47:10.189032Z",
"structure_string": "Dy1 Er1 Tl2\n1.0\n0.000000 3.795726 3.795726\n3.795726 0.000000 3.795726\n3.795726 3.795726 0.000000\nDy Er Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Er\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Er",
"Tl"
],
"chemical_system": "Dy-Er-Tl",
"density": 11.212438961083059,
"density_atomic": 0.036571723829145426,
"volume": 109.37411697318585,
"volume_molar": 16.466658197830757,
"formula_full": "Dy1 Er1 Tl2",
"formula_reduced": "DyErTl2",
"formula_anonymous": "ABC2",
"energy": -15.19878481,
"energy_per_atom": -3.7996962025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.19878481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.557000Z",
"spacegroup": 225
},
{
"id": "mp-1581389",
"created_at": "2022-09-04T14:47:10.184384Z",
"structure_string": "Al2 Cr2 W4 O16\n1.0\n5.106385 -0.039297 -0.129368\n-0.045364 5.547564 -0.008735\n0.159249 -0.014107 9.158010\nAl Cr W O\n2 2 4 16\ndirect\n0.246287 0.651283 0.249480 Al\n0.753460 0.349705 0.750310 Al\n0.751685 0.360476 0.249655 Cr\n0.248060 0.639170 0.749405 Cr\n0.746029 0.835490 0.500707 W\n0.744705 0.837196 0.001083 W\n0.252741 0.165259 0.499090 W\n0.255670 0.162699 0.998583 W\n0.407248 0.384082 0.135395 O\n0.091516 0.391249 0.360872 O\n0.592366 0.615234 0.865006 O\n0.908363 0.607736 0.638579 O\n0.419970 0.880585 0.615406 O\n0.090601 0.881631 0.887816 O\n0.579797 0.121078 0.384715 O\n0.910678 0.116666 0.112602 O\n0.931162 0.623603 0.139483 O\n0.574140 0.627881 0.360771 O\n0.068750 0.376992 0.861342 O\n0.426605 0.371805 0.639417 O\n0.414994 0.874640 0.119878 O\n0.585693 0.125659 0.880153 O\n0.093142 0.879673 0.385313 O\n0.906338 0.120208 0.614941 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Al",
"Cr",
"W",
"O"
],
"chemical_system": "Al-Cr-O-W",
"density": 7.353681135972007,
"density_atomic": 0.09247650047950333,
"volume": 259.5253915919905,
"volume_molar": 6.512076829004531,
"formula_full": "Al2 Cr2 W4 O16",
"formula_reduced": "AlCr(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -216.25719786,
"energy_per_atom": -9.0107165775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.51519786,
"band_gap": 1.8873000000000009,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.140000Z",
"spacegroup": 2
},
{
"id": "mp-1182505",
"created_at": "2022-09-04T14:47:10.180815Z",
"structure_string": "Ba2 V4 P4 O28\n1.0\n13.619524 0.000000 0.000000\n0.000000 6.342736 0.000000\n0.000000 6.353244 6.343904\nBa V P O\n2 4 4 28\ndirect\n0.248050 0.011625 0.471403 Ba\n0.751950 0.011625 0.971403 Ba\n0.967754 0.375481 0.410761 V\n0.032246 0.375481 0.910761 V\n0.533655 0.190626 0.214307 V\n0.466345 0.190626 0.714307 V\n0.497362 0.695517 0.706518 P\n0.502638 0.695517 0.206518 P\n0.001904 0.887163 0.406674 P\n0.998096 0.887163 0.906674 P\n0.427458 0.888390 0.709652 O\n0.572542 0.888390 0.209652 O\n0.439633 0.482238 0.407014 O\n0.560367 0.482238 0.907014 O\n0.071375 0.686890 0.603455 O\n0.928625 0.686890 0.103455 O\n0.732194 0.270740 0.141407 O\n0.267806 0.270740 0.641407 O\n0.245821 0.538899 0.487400 O\n0.754179 0.538899 0.987400 O\n0.931804 0.068620 0.416865 O\n0.068196 0.068620 0.916865 O\n0.428329 0.518086 0.689154 O\n0.571671 0.518086 0.189154 O\n0.769692 0.442955 0.408216 O\n0.230308 0.442955 0.908216 O\n0.253447 0.498702 0.013115 O\n0.746553 0.498702 0.513115 O\n0.413936 0.170776 0.234707 O\n0.586064 0.170776 0.734707 O\n0.087415 0.350953 0.412784 O\n0.912585 0.350953 0.912784 O\n0.939692 0.698847 0.394028 O\n0.060308 0.698847 0.894028 O\n0.072807 0.096676 0.214315 O\n0.927193 0.096676 0.714315 O\n0.567766 0.898011 0.515024 O\n0.432234 0.898011 0.015024 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"V",
"P",
"O"
],
"chemical_system": "Ba-O-P-V",
"density": 3.1824865101571307,
"density_atomic": 0.06934073320747282,
"volume": 548.0184336427634,
"volume_molar": 8.684853017030107,
"formula_full": "Ba2 V4 P4 O28",
"formula_reduced": "BaV2(PO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -272.68412472,
"energy_per_atom": -7.175898018947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.37612472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1641643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.802000Z",
"spacegroup": 7
},
{
"id": "mp-1033901",
"created_at": "2022-09-04T14:47:10.179331Z",
"structure_string": "Hf1 Mg14 Cr1 O16\n1.0\n8.721654 0.000000 0.000000\n0.000000 8.738204 0.000000\n0.000000 0.000000 4.294656\nHf Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.236491 0.500000 Mg\n0.000000 0.763509 0.500000 Mg\n0.500000 0.248138 0.500000 Mg\n0.500000 0.751862 0.500000 Mg\n0.252918 0.000000 0.500000 Mg\n0.258040 0.500000 0.500000 Mg\n0.747082 0.000000 0.500000 Mg\n0.741960 0.500000 0.500000 Mg\n0.257412 0.242380 0.000000 Mg\n0.257412 0.757620 0.000000 Mg\n0.742588 0.242380 0.000000 Mg\n0.742588 0.757620 0.000000 Mg\n0.000000 0.000000 0.000000 Cr\n0.269037 0.000000 0.000000 O\n0.254305 0.500000 0.000000 O\n0.730963 0.000000 0.000000 O\n0.745695 0.500000 0.000000 O\n0.248573 0.250499 0.500000 O\n0.248573 0.749501 0.500000 O\n0.751427 0.250499 0.500000 O\n0.751427 0.749501 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.265784 0.000000 O\n0.000000 0.734216 0.000000 O\n0.500000 0.254716 0.000000 O\n0.500000 0.745284 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Hf-Mg-O",
"density": 4.194421266542396,
"density_atomic": 0.09776886252832237,
"volume": 327.30257029153853,
"volume_molar": 6.159569216891998,
"formula_full": "Hf1 Mg14 Cr1 O16",
"formula_reduced": "HfMg14CrO16",
"formula_anonymous": "ABC14D16",
"energy": -212.87692476,
"energy_per_atom": -6.65240389875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.88592476,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.8333717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.594000Z",
"spacegroup": 47
},
{
"id": "mp-9394",
"created_at": "2022-09-04T14:47:10.175943Z",
"structure_string": "U4 Cr6 Si2\n1.0\n2.560336 -4.434632 0.000000\n2.560336 4.434632 0.000000\n0.000000 0.000000 8.062246\nU Cr Si\n4 6 2\ndirect\n0.333333 0.666667 0.085956 U\n0.666667 0.333333 0.585956 U\n0.666667 0.333333 0.914044 U\n0.333333 0.666667 0.414044 U\n0.344602 0.172301 0.250000 Cr\n0.827699 0.655398 0.250000 Cr\n0.827699 0.172301 0.250000 Cr\n0.172301 0.344602 0.750000 Cr\n0.172301 0.827699 0.750000 Cr\n0.655398 0.827699 0.750000 Cr\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"Cr",
"Si"
],
"chemical_system": "Cr-Si-U",
"density": 11.974821226902607,
"density_atomic": 0.06554516418634618,
"volume": 183.07986788901417,
"volume_molar": 9.187772789582061,
"formula_full": "U4 Cr6 Si2",
"formula_reduced": "U2Cr3Si",
"formula_anonymous": "AB2C3",
"energy": -114.88445771,
"energy_per_atom": -9.573704809166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.02645771000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3805129,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.033000Z",
"spacegroup": 194
},
{
"id": "mp-997084",
"created_at": "2022-09-04T14:47:10.175886Z",
"structure_string": "Rb1 Ag1 O2\n1.0\n3.106980 0.000000 0.000000\n0.000000 3.944050 0.000000\n0.000000 0.000000 6.061490\nRb Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.221730 O\n0.000000 0.000000 0.778270 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Ag",
"O"
],
"chemical_system": "Ag-O-Rb",
"density": 5.037523704619208,
"density_atomic": 0.05385173855354297,
"volume": 74.27801046799881,
"volume_molar": 11.18281586027606,
"formula_full": "Rb1 Ag1 O2",
"formula_reduced": "RbAgO2",
"formula_anonymous": "ABC2",
"energy": -17.56273303,
"energy_per_atom": -4.3906832575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.18873303,
"band_gap": 0.6814,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.225000Z",
"spacegroup": 47
},
{
"id": "mp-19422",
"created_at": "2022-09-04T14:47:10.174009Z",
"structure_string": "Na6 V2 S6 O2\n1.0\n4.881623 -6.014101 0.000000\n4.881623 6.014101 0.000000\n0.000000 0.000000 5.973052\nNa V S O\n6 2 6 2\ndirect\n0.881100 0.118900 0.463106 Na\n0.825982 0.585910 0.483093 Na\n0.414090 0.174018 0.483093 Na\n0.585910 0.825982 0.983093 Na\n0.118900 0.881100 0.963106 Na\n0.174018 0.414090 0.983093 Na\n0.296271 0.703729 0.385053 V\n0.703729 0.296271 0.885053 V\n0.564865 0.812527 0.500149 S\n0.881231 0.118769 0.982894 S\n0.187473 0.435135 0.500149 S\n0.812527 0.564865 0.000149 S\n0.435135 0.187473 0.000149 S\n0.118769 0.881231 0.482894 S\n0.698984 0.301016 0.601023 O\n0.301016 0.698984 0.101023 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"V",
"S",
"O"
],
"chemical_system": "Na-O-S-V",
"density": 2.197873704049652,
"density_atomic": 0.045620363097368166,
"volume": 350.72057549938785,
"volume_molar": 13.200554206784506,
"formula_full": "Na6 V2 S6 O2",
"formula_reduced": "Na3VS3O",
"formula_anonymous": "ABC3D3",
"energy": -83.73561218,
"energy_per_atom": -5.23347576125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.94361218,
"band_gap": 1.8185,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.686000Z",
"spacegroup": 36
},
{
"id": "mp-1302394",
"created_at": "2022-09-04T14:47:10.171557Z",
"structure_string": "Li8 V6 O16\n1.0\n-1.584090 2.620452 4.990553\n5.420547 -1.552933 2.457001\n3.857353 7.140542 -2.509698\nLi V O\n8 6 16\ndirect\n0.999992 0.000108 0.999986 Li\n0.500007 0.499914 0.499998 Li\n0.500052 0.499980 0.000014 Li\n0.999936 0.000018 0.499999 Li\n0.494190 0.216274 0.857925 Li\n0.994122 0.716270 0.356618 Li\n0.505828 0.783672 0.142039 Li\n0.005852 0.283765 0.643451 Li\n0.499910 0.999996 0.499887 V\n0.745940 0.751686 0.755333 V\n0.254011 0.248206 0.244642 V\n0.000150 0.500129 0.000032 V\n0.753444 0.251346 0.254346 V\n0.246541 0.748731 0.745616 V\n0.005967 0.472347 0.235005 O\n0.497119 0.970834 0.736897 O\n0.994067 0.527674 0.765122 O\n0.502854 0.029113 0.262985 O\n0.490693 0.462349 0.245308 O\n0.988286 0.961662 0.743317 O\n0.760646 0.725376 0.986461 O\n0.272797 0.214830 0.488461 O\n0.236741 0.722155 0.975751 O\n0.747435 0.235400 0.474750 O\n0.509289 0.537602 0.754729 O\n0.011733 0.038324 0.256679 O\n0.239386 0.274712 0.013559 O\n0.727165 0.785087 0.511543 O\n0.763368 0.277968 0.024314 O\n0.252478 0.764472 0.525230 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.358351309122358,
"density_atomic": 0.09830945856207368,
"volume": 305.15883658394546,
"volume_molar": 6.125698226887857,
"formula_full": "Li8 V6 O16",
"formula_reduced": "Li4V3O8",
"formula_anonymous": "A3B4C8",
"energy": -222.11489295,
"energy_per_atom": -7.403829765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.92289295,
"band_gap": 1.4290000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.001051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.529000Z",
"spacegroup": 2
},
{
"id": "mp-1210053",
"created_at": "2022-09-04T14:47:10.165187Z",
"structure_string": "Pr6 Sn26 Ru8\n1.0\n9.845356 0.000000 0.000000\n0.000000 9.845356 0.000000\n0.000000 0.000000 9.845356\nPr Sn Ru\n6 26 8\ndirect\n0.250000 0.000000 0.500000 Pr\n0.750000 0.000000 0.500000 Pr\n0.500000 0.250000 0.000000 Pr\n0.500000 0.750000 0.000000 Pr\n0.000000 0.500000 0.250000 Pr\n0.000000 0.500000 0.750000 Pr\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.154156 0.304550 Sn\n0.000000 0.845844 0.695450 Sn\n0.000000 0.845844 0.304550 Sn\n0.000000 0.154156 0.695450 Sn\n0.304550 0.000000 0.154156 Sn\n0.654156 0.500000 0.195450 Sn\n0.695450 0.000000 0.845844 Sn\n0.345844 0.500000 0.804550 Sn\n0.304550 0.000000 0.845844 Sn\n0.345844 0.500000 0.195450 Sn\n0.695450 0.000000 0.154156 Sn\n0.654156 0.500000 0.804550 Sn\n0.154156 0.304550 0.000000 Sn\n0.500000 0.804550 0.345844 Sn\n0.845844 0.695450 0.000000 Sn\n0.500000 0.195450 0.654156 Sn\n0.154156 0.695450 0.000000 Sn\n0.500000 0.195450 0.345844 Sn\n0.845844 0.304550 0.000000 Sn\n0.500000 0.804550 0.654156 Sn\n0.195450 0.654156 0.500000 Sn\n0.804550 0.345844 0.500000 Sn\n0.195450 0.345844 0.500000 Sn\n0.804550 0.654156 0.500000 Sn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n0.750000 0.750000 0.250000 Ru\n0.750000 0.250000 0.750000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Sn",
"Ru"
],
"chemical_system": "Pr-Ru-Sn",
"density": 8.248516564303719,
"density_atomic": 0.041914637823758864,
"volume": 954.3205447268931,
"volume_molar": 14.367631626263064,
"formula_full": "Pr6 Sn26 Ru8",
"formula_reduced": "Pr3Sn13Ru4",
"formula_anonymous": "A3B4C13",
"energy": -223.99314582,
"energy_per_atom": -5.5998286455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.99314582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0983236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.129000Z",
"spacegroup": 223
},
{
"id": "mp-1233162",
"created_at": "2022-09-04T14:47:10.162148Z",
"structure_string": "Ca1 Y5 Mo2 O12\n1.0\n5.988064 0.000000 0.000000\n-2.994032 6.027291 -1.874101\n0.000000 0.041557 7.534771\nCa Y Mo O\n1 5 2 12\ndirect\n0.000000 0.000000 0.500000 Ca\n0.500000 0.000000 0.500000 Y\n0.200008 0.400015 0.862598 Y\n0.799992 0.599985 0.137402 Y\n0.791108 0.582217 0.648114 Y\n0.208892 0.417783 0.351886 Y\n0.714855 0.000000 0.000000 Mo\n0.285145 0.000000 0.000000 Mo\n0.004214 0.008428 0.811276 O\n0.995786 0.991572 0.188724 O\n0.488589 0.977177 0.205822 O\n0.511411 0.022823 0.794178 O\n0.611046 0.706091 0.435306 O\n0.904955 0.293909 0.564694 O\n0.388954 0.293909 0.564694 O\n0.404828 0.343092 0.096612 O\n0.061736 0.656908 0.903388 O\n0.595172 0.656908 0.903388 O\n0.938264 0.343092 0.096612 O\n0.095045 0.706091 0.435306 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O-Y",
"density": 5.294026963961807,
"density_atomic": 0.07341878624668689,
"volume": 272.4098425272254,
"volume_molar": 8.202452080541928,
"formula_full": "Ca1 Y5 Mo2 O12",
"formula_reduced": "CaY5(MoO6)2",
"formula_anonymous": "AB2C5D12",
"energy": -179.95277340999996,
"energy_per_atom": -8.997638670499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.30477341,
"band_gap": 0.1786999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9947859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.159000Z",
"spacegroup": 12
}
]
}