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=-is_magnetic&page=73",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=71",
"results": [
{
"id": "mp-1210671",
"created_at": "2022-09-04T14:41:47.890958Z",
"structure_string": "Na4 Ca2 Fe4 P6 O24\n1.0\n6.392878 6.176240 0.000000\n-6.392878 6.176240 0.000000\n0.000000 2.774579 6.004570\nNa Ca Fe P O\n4 2 4 6 24\ndirect\n0.975487 0.024513 0.250000 Na\n0.024513 0.975487 0.750000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.268657 0.731343 0.250000 Ca\n0.731343 0.268657 0.750000 Ca\n0.388305 0.064196 0.367236 Fe\n0.611695 0.935804 0.632764 Fe\n0.935804 0.611695 0.132764 Fe\n0.064196 0.388305 0.867236 Fe\n0.718638 0.281362 0.250000 P\n0.281362 0.718638 0.750000 P\n0.659358 0.864412 0.124508 P\n0.340642 0.135588 0.875492 P\n0.135588 0.340642 0.375492 P\n0.864412 0.659358 0.624508 P\n0.551184 0.259216 0.228398 O\n0.448816 0.740784 0.771602 O\n0.740784 0.448816 0.271602 O\n0.259216 0.551184 0.728398 O\n0.541103 0.717352 0.179679 O\n0.458897 0.282648 0.820321 O\n0.282648 0.458897 0.320321 O\n0.717352 0.541103 0.679679 O\n0.739319 0.158795 0.460250 O\n0.260681 0.841205 0.539750 O\n0.841205 0.260681 0.039750 O\n0.158795 0.739319 0.960250 O\n0.601709 0.945176 0.311900 O\n0.398291 0.054824 0.688100 O\n0.054824 0.398291 0.188100 O\n0.945176 0.601709 0.811900 O\n0.831010 0.824000 0.107600 O\n0.168990 0.176000 0.892400 O\n0.176000 0.168990 0.392400 O\n0.824000 0.831010 0.607600 O\n0.332703 0.010969 0.102496 O\n0.667297 0.989031 0.897504 O\n0.989031 0.667297 0.397504 O\n0.010969 0.332703 0.602496 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-Na-O-P",
"density": 3.3805656587830604,
"density_atomic": 0.08435823863646878,
"volume": 474.1682691168431,
"volume_molar": 7.138770151367975,
"formula_full": "Na4 Ca2 Fe4 P6 O24",
"formula_reduced": "Na2CaFe2(PO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -299.16606751,
"energy_per_atom": -7.47915168775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.65406751,
"band_gap": 0.2896000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0002729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.529000Z",
"spacegroup": 15
},
{
"id": "mp-530585",
"created_at": "2022-09-04T14:41:45.382023Z",
"structure_string": "La14 Mn16 O48\n1.0\n7.850382 0.000000 0.000000\n-3.804676 8.721705 0.000000\n-3.889332 -1.853990 14.032224\nLa Mn O\n14 16 48\ndirect\n0.877206 0.380436 0.876342 La\n0.122810 0.118372 0.628288 La\n0.372908 0.373867 0.875672 La\n0.499694 0.750889 0.748624 La\n0.379472 0.876345 0.373688 La\n0.620528 0.123655 0.626312 La\n0.748245 0.502422 0.500980 La\n0.627092 0.626133 0.124328 La\n0.877190 0.881628 0.371712 La\n0.251755 0.497578 0.499020 La\n0.122794 0.619564 0.123658 La\n0.243563 0.992946 0.996063 La\n0.500306 0.249111 0.251376 La\n0.756437 0.007054 0.003937 La\n0.812684 0.689432 0.935207 Mn\n0.936751 0.059433 0.812412 Mn\n0.060657 0.440061 0.687951 Mn\n0.433326 0.059874 0.812569 Mn\n0.184508 0.810495 0.563538 Mn\n0.310167 0.187847 0.435873 Mn\n0.566463 0.440558 0.688244 Mn\n0.689833 0.812153 0.564127 Mn\n0.433537 0.559442 0.311756 Mn\n0.566674 0.940126 0.187431 Mn\n0.815492 0.189505 0.436462 Mn\n0.939343 0.559939 0.312049 Mn\n0.690062 0.312069 0.065063 Mn\n0.063249 0.940567 0.187588 Mn\n0.187316 0.310568 0.064793 Mn\n0.309938 0.687931 0.934937 Mn\n0.041981 0.265776 0.766231 O\n0.204302 0.072480 0.836373 O\n0.056496 0.685000 0.928975 O\n0.425799 0.893868 0.893291 O\n0.303316 0.928874 0.691152 O\n0.241118 0.576638 0.808089 O\n0.288353 0.012921 0.514066 O\n0.646461 0.538877 0.820724 O\n0.442314 0.805280 0.580319 O\n0.601784 0.212315 0.931838 O\n0.301008 0.436960 0.665452 O\n0.455635 0.236863 0.738488 O\n0.635453 0.629665 0.629477 O\n0.807835 0.412151 0.706185 O\n0.527288 0.671261 0.442532 O\n0.684232 0.075884 0.794778 O\n0.472712 0.328739 0.557468 O\n0.821130 0.868587 0.867906 O\n0.544365 0.763137 0.261512 O\n0.903787 0.287256 0.573202 O\n0.698992 0.563040 0.334548 O\n0.833502 0.969853 0.676977 O\n0.557686 0.194720 0.419681 O\n0.711647 0.987079 0.485934 O\n0.909419 0.398173 0.398945 O\n0.071525 0.179467 0.462449 O\n0.758882 0.423362 0.191911 O\n0.928475 0.820533 0.537551 O\n0.696684 0.071126 0.308848 O\n0.090581 0.601827 0.601055 O\n0.784948 0.515189 0.015827 O\n0.166498 0.030147 0.323023 O\n0.943504 0.315000 0.071025 O\n0.096213 0.712744 0.426798 O\n0.795698 0.927520 0.163627 O\n0.958019 0.734224 0.233769 O\n0.178870 0.131413 0.132094 O\n0.315768 0.924116 0.205222 O\n0.029433 0.166115 0.945184 O\n0.192165 0.587849 0.293815 O\n0.970567 0.833885 0.054816 O\n0.364547 0.370335 0.370523 O\n0.398216 0.787685 0.068162 O\n0.353539 0.461123 0.179276 O\n0.215052 0.484811 0.984173 O\n0.570943 0.683079 0.959715 O\n0.429057 0.316921 0.040285 O\n0.574201 0.106132 0.106709 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.20762109377089,
"density_atomic": 0.08118502161605595,
"volume": 960.7683590808326,
"volume_molar": 7.417797815562818,
"formula_full": "La14 Mn16 O48",
"formula_reduced": "La7Mn8O24",
"formula_anonymous": "A7B8C24",
"energy": -677.43591049,
"energy_per_atom": -8.68507577551282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -617.77191049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8220327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.156000Z",
"spacegroup": 2
},
{
"id": "mp-1225495",
"created_at": "2022-09-04T14:41:36.584159Z",
"structure_string": "Er1 Mn1 Fe1 O4\n1.0\n8.139338 -1.780568 0.000000\n8.139338 1.780568 0.000000\n7.749819 0.000000 3.059338\nEr Mn Fe O\n1 1 1 4\ndirect\n0.001101 0.001101 0.001101 Er\n0.210004 0.210004 0.210004 Mn\n0.787031 0.787031 0.787031 Fe\n0.705665 0.705665 0.705665 O\n0.289325 0.289325 0.289325 O\n0.872036 0.872036 0.872036 O\n0.129638 0.129638 0.129638 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Er",
"Mn",
"Fe",
"O"
],
"chemical_system": "Er-Fe-Mn-O",
"density": 6.405019259315531,
"density_atomic": 0.07893923903004604,
"volume": 88.67579781628808,
"volume_molar": 7.628830520785535,
"formula_full": "Er1 Mn1 Fe1 O4",
"formula_reduced": "ErMnFeO4",
"formula_anonymous": "ABCD4",
"energy": -59.53234651,
"energy_per_atom": -8.50462093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.86034651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9280279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.696000Z",
"spacegroup": 160
},
{
"id": "mp-1642266",
"created_at": "2022-09-04T14:41:35.425269Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.975274 -0.046120 -1.069871\n1.560514 7.435315 -0.947197\n-0.158672 -0.096373 5.996030\nLi Mn O\n7 5 12\ndirect\n0.515600 0.175568 0.185926 Li\n0.501820 0.166620 0.665627 Li\n0.004860 0.665084 0.171021 Li\n0.494384 0.504165 0.494316 Li\n0.487711 0.821147 0.814448 Li\n0.483890 0.505447 0.005702 Li\n0.513968 0.826997 0.331335 Li\n0.997693 0.996606 0.489980 Mn\n0.000838 0.340294 0.843154 Mn\n0.996618 0.666746 0.667352 Mn\n0.997131 0.996755 0.995982 Mn\n0.006344 0.336703 0.335162 Mn\n0.207222 0.081809 0.804269 O\n0.775581 0.236352 0.490554 O\n0.233832 0.085742 0.346241 O\n0.766940 0.242275 0.986057 O\n0.244443 0.407426 0.179644 O\n0.782825 0.930187 0.189672 O\n0.232893 0.432305 0.687932 O\n0.764925 0.904732 0.645845 O\n0.223781 0.760425 0.508147 O\n0.768379 0.581617 0.825608 O\n0.213431 0.755605 0.966628 O\n0.784890 0.579396 0.369399 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8772486815564506,
"density_atomic": 0.10875542312367839,
"volume": 220.67865041274143,
"volume_molar": 5.537324564634837,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -169.98062528,
"energy_per_atom": -7.082526053333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.39662528,
"band_gap": 0.6751999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.036000Z",
"spacegroup": 1
},
{
"id": "mp-759157",
"created_at": "2022-09-04T14:41:36.587828Z",
"structure_string": "V6 O4 F12\n1.0\n5.198761 0.000000 0.000000\n-0.041140 7.199392 0.000000\n-0.119547 -1.500763 7.481210\nV O F\n6 4 12\ndirect\n0.720262 0.339159 0.182485 V\n0.259268 0.676375 0.312158 V\n0.236755 0.171148 0.324068 V\n0.763245 0.828852 0.675932 V\n0.740732 0.323625 0.687842 V\n0.279738 0.660841 0.817515 V\n0.151082 0.941699 0.325646 O\n0.397040 0.422903 0.299930 O\n0.602960 0.577097 0.700070 O\n0.848918 0.058301 0.674354 O\n0.393983 0.677776 0.068378 F\n0.036755 0.193312 0.108288 F\n0.923929 0.572533 0.199857 F\n0.553185 0.091738 0.191574 F\n0.582006 0.786620 0.442246 F\n0.909728 0.310232 0.432892 F\n0.090272 0.689768 0.567108 F\n0.417994 0.213380 0.557754 F\n0.446815 0.908262 0.808426 F\n0.076071 0.427467 0.800143 F\n0.963245 0.806688 0.891712 F\n0.606017 0.322224 0.931622 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.544150103365512,
"density_atomic": 0.07856971208587207,
"volume": 280.00611706398126,
"volume_molar": 7.664710230092424,
"formula_full": "V6 O4 F12",
"formula_reduced": "V3(OF3)2",
"formula_anonymous": "A2B3C6",
"energy": -161.89473443,
"energy_per_atom": -7.358851565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.40273443,
"band_gap": 1.0804,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.574000Z",
"spacegroup": 2
},
{
"id": "mp-1653394",
"created_at": "2022-09-04T14:41:47.908583Z",
"structure_string": "Na12 Co4 P4 C4 O28\n1.0\n-0.011603 -0.005654 6.615887\n9.008561 5.301554 -0.020843\n-8.916534 5.363740 0.009493\nNa Co P C O\n12 4 4 4 28\ndirect\n0.486879 0.505498 0.499968 Na\n0.486297 0.005752 0.002247 Na\n0.984444 0.497225 0.499963 Na\n0.984252 0.998979 0.002712 Na\n0.225169 0.301333 0.138365 Na\n0.223048 0.800599 0.638291 Na\n0.720432 0.696444 0.863723 Na\n0.719193 0.197257 0.364759 Na\n0.490731 0.491688 0.000414 Na\n0.488128 0.991836 0.497584 Na\n0.991103 0.500228 0.997391 Na\n0.992259 0.006740 0.498997 Na\n0.747191 0.663279 0.370084 Co\n0.234150 0.830809 0.121577 Co\n0.746531 0.161408 0.868599 Co\n0.243314 0.339062 0.628685 Co\n0.238810 0.664548 0.316535 P\n0.238209 0.162971 0.816607 P\n0.737473 0.336271 0.682354 P\n0.735858 0.835449 0.181601 P\n0.737269 0.328953 0.172280 C\n0.735953 0.829358 0.672436 C\n0.238182 0.670304 0.829121 C\n0.239839 0.174530 0.330607 C\n0.741997 0.192698 0.141914 O\n0.741378 0.692766 0.640971 O\n0.234970 0.808982 0.867977 O\n0.239937 0.312811 0.367129 O\n0.732105 0.430957 0.309475 O\n0.730438 0.930544 0.810040 O\n0.232757 0.574042 0.690346 O\n0.237931 0.076999 0.192254 O\n0.050616 0.160581 0.909035 O\n0.051058 0.663368 0.409557 O\n0.549468 0.839866 0.090807 O\n0.550834 0.341985 0.591975 O\n0.425235 0.167910 0.910474 O\n0.425337 0.668146 0.410296 O\n0.924234 0.831005 0.086838 O\n0.924862 0.333576 0.589084 O\n0.738154 0.362594 0.067975 O\n0.736528 0.864049 0.568908 O\n0.247867 0.629872 0.928445 O\n0.242400 0.136139 0.431605 O\n0.237217 0.528135 0.165474 O\n0.238312 0.026833 0.665565 O\n0.739776 0.469942 0.835056 O\n0.740885 0.969868 0.333547 O\n0.229241 0.305959 0.804360 O\n0.233342 0.807386 0.303880 O\n0.728534 0.691065 0.191077 O\n0.728273 0.191404 0.691037 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-P",
"density": 2.971063110409881,
"density_atomic": 0.08222419756200133,
"volume": 632.4172389859966,
"volume_molar": 7.3240492927389065,
"formula_full": "Na12 Co4 P4 C4 O28",
"formula_reduced": "Na3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -356.63282355,
"energy_per_atom": -6.858323529807692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.84482355,
"band_gap": 2.4933999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.915000Z",
"spacegroup": 1
},
{
"id": "mp-770345",
"created_at": "2022-09-04T14:41:35.931596Z",
"structure_string": "Li12 V4 B8 O24\n1.0\n7.752785 0.000000 0.000000\n0.000000 6.047658 0.000000\n0.000000 5.119883 9.663286\nLi V B O\n12 4 8 24\ndirect\n0.706476 0.605179 0.873567 Li\n0.803109 0.046014 0.433307 Li\n0.552948 0.719446 0.615600 Li\n0.052948 0.280554 0.884400 Li\n0.206476 0.394821 0.626433 Li\n0.696891 0.046014 0.933307 Li\n0.303109 0.953986 0.066693 Li\n0.793524 0.605179 0.373567 Li\n0.947052 0.719446 0.115600 Li\n0.447052 0.280554 0.384400 Li\n0.196891 0.953986 0.566693 Li\n0.293524 0.394821 0.126433 Li\n0.627428 0.089990 0.173598 V\n0.127428 0.910010 0.326402 V\n0.872572 0.089990 0.673598 V\n0.372572 0.910010 0.826402 V\n0.909901 0.634394 0.625282 B\n0.942793 0.193643 0.111769 B\n0.409901 0.365606 0.874718 B\n0.442793 0.806357 0.388231 B\n0.557207 0.193643 0.611769 B\n0.590099 0.634394 0.125282 B\n0.057207 0.806357 0.888231 B\n0.090099 0.365606 0.374718 B\n0.793371 0.758675 0.669300 O\n0.452240 0.613688 0.793555 O\n0.981953 0.770355 0.495751 O\n0.823143 0.276028 0.007087 O\n0.880600 0.119887 0.243995 O\n0.481953 0.229645 0.004249 O\n0.113068 0.147819 0.099643 O\n0.613068 0.852181 0.400357 O\n0.380600 0.880113 0.256005 O\n0.323143 0.723972 0.492913 O\n0.952240 0.386312 0.706445 O\n0.293371 0.241325 0.830700 O\n0.706629 0.758675 0.169300 O\n0.047760 0.613688 0.293555 O\n0.676857 0.276028 0.507087 O\n0.619400 0.119887 0.743995 O\n0.386932 0.147819 0.599643 O\n0.886932 0.852181 0.900357 O\n0.518047 0.770355 0.995751 O\n0.119400 0.880113 0.756005 O\n0.176857 0.723972 0.992913 O\n0.018047 0.229645 0.504249 O\n0.547760 0.386312 0.206445 O\n0.206629 0.241325 0.330700 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.7763873325543256,
"density_atomic": 0.10594279838381027,
"volume": 453.0746849455995,
"volume_molar": 5.684332349031361,
"formula_full": "Li12 V4 B8 O24",
"formula_reduced": "Li3V(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -355.70971084,
"energy_per_atom": -7.410618975833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.42171084,
"band_gap": 1.9767,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9995047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.387000Z",
"spacegroup": 14
},
{
"id": "mp-20145",
"created_at": "2022-09-04T14:41:45.475755Z",
"structure_string": "Ti1 Ga1 Co2\n1.0\n0.000000 2.918416 2.918416\n2.918416 0.000000 2.918416\n2.918416 2.918416 0.000000\nTi Ga Co\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Ti",
"density": 7.864805558541562,
"density_atomic": 0.08046155152541894,
"volume": 49.71318504511243,
"volume_molar": 7.484494949239851,
"formula_full": "Ti1 Ga1 Co2",
"formula_reduced": "TiGaCo2",
"formula_anonymous": "ABC2",
"energy": -27.2511467,
"energy_per_atom": -6.812786675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.2511467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.164000Z",
"spacegroup": 225
},
{
"id": "mp-675872",
"created_at": "2022-09-04T14:41:36.642163Z",
"structure_string": "Li8 U4 Br24\n1.0\n24.111775 0.000000 0.000000\n0.000000 7.113798 0.000000\n0.000000 2.530223 6.694685\nLi U Br\n8 4 24\ndirect\n0.085137 0.000000 0.500000 Li\n0.166252 0.000000 0.000000 Li\n0.583290 0.000000 0.500000 Li\n0.422108 0.500000 0.000000 Li\n0.328861 0.500000 0.500000 Li\n0.670821 0.500000 0.500000 Li\n0.920170 0.500000 0.000000 Li\n0.828310 0.500000 0.500000 Li\n0.251156 0.000000 0.500000 U\n0.500307 0.000000 0.000000 U\n0.750867 0.000000 0.500000 U\n0.998728 0.000000 0.000000 U\n0.250338 0.766451 0.256350 Br\n0.083405 0.771945 0.249095 Br\n0.499399 0.767916 0.757011 Br\n0.167308 0.769497 0.746701 Br\n0.331722 0.733752 0.724763 Br\n0.083405 0.228055 0.750905 Br\n0.749890 0.753723 0.265502 Br\n0.418246 0.733103 0.222505 Br\n0.580909 0.765296 0.258703 Br\n0.167308 0.230503 0.253299 Br\n0.331722 0.266248 0.275237 Br\n0.999770 0.768708 0.756818 Br\n0.999770 0.231292 0.243182 Br\n0.665948 0.745860 0.722196 Br\n0.831973 0.736375 0.729106 Br\n0.418246 0.266897 0.777495 Br\n0.580909 0.234704 0.741297 Br\n0.250338 0.233549 0.743650 Br\n0.918089 0.730847 0.226173 Br\n0.665948 0.254140 0.277804 Br\n0.831973 0.263625 0.270894 Br\n0.499399 0.232084 0.242989 Br\n0.918089 0.269153 0.773827 Br\n0.749890 0.246277 0.734498 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"U",
"Br"
],
"chemical_system": "Br-Li-U",
"density": 4.230235397078606,
"density_atomic": 0.031350295743643564,
"volume": 1148.3145261013747,
"volume_molar": 19.209199202597702,
"formula_full": "Li8 U4 Br24",
"formula_reduced": "Li2UBr6",
"formula_anonymous": "AB2C6",
"energy": -164.31078176,
"energy_per_atom": -4.5641883822222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.49478175999997,
"band_gap": 0.1495999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2749772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.369000Z",
"spacegroup": 3
},
{
"id": "mp-1175664",
"created_at": "2022-09-04T14:41:45.485052Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.954350 0.000000 0.000000\n-0.217087 -9.860785 0.000000\n1.376447 2.950428 9.799956\nLi Mn Co O\n9 2 5 16\ndirect\n0.451319 0.685346 0.887283 Li\n0.948416 0.195198 0.881291 Li\n0.051584 0.804802 0.118709 Li\n0.548681 0.314654 0.112717 Li\n0.690475 0.941437 0.375251 Li\n0.193163 0.436471 0.376169 Li\n0.309525 0.058563 0.624749 Li\n0.806837 0.563529 0.623831 Li\n0.000000 0.500000 0.000000 Li\n0.387335 0.377197 0.756574 Mn\n0.612665 0.622803 0.243426 Mn\n0.877651 0.872137 0.749578 Co\n0.500000 0.000000 0.000000 Co\n0.122349 0.127863 0.250422 Co\n0.244901 0.747457 0.501144 Co\n0.755099 0.252543 0.498856 Co\n0.901655 0.511220 0.802907 O\n0.408537 0.022699 0.817578 O\n0.538802 0.657871 0.077784 O\n0.029542 0.152077 0.068884 O\n0.138839 0.763309 0.315393 O\n0.651180 0.274511 0.319060 O\n0.818427 0.898106 0.565740 O\n0.320939 0.394516 0.565078 O\n0.970458 0.847923 0.931116 O\n0.461198 0.342129 0.922216 O\n0.591463 0.977301 0.182422 O\n0.098345 0.488780 0.197093 O\n0.181573 0.101894 0.434260 O\n0.679061 0.605484 0.434922 O\n0.861161 0.236691 0.684607 O\n0.348820 0.725489 0.680940 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.205239301398513,
"density_atomic": 0.11208627030378715,
"volume": 285.4943777973027,
"volume_molar": 5.372772904012424,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.02161249,
"energy_per_atom": -6.5319253903125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.50361249,
"band_gap": 1.0705,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.711000Z",
"spacegroup": 2
},
{
"id": "mp-1208471",
"created_at": "2022-09-04T14:41:36.642136Z",
"structure_string": "Sr12 Mn4 Bi4 O24\n1.0\n24.019029 0.000000 0.000000\n0.000000 5.385300 0.000000\n0.000000 5.390158 5.405633\nSr Mn Bi O\n12 4 4 24\ndirect\n0.943838 0.739268 0.254002 Sr\n0.443838 0.260732 0.245998 Sr\n0.556162 0.739268 0.754002 Sr\n0.056162 0.260732 0.745998 Sr\n0.827654 0.245531 0.751300 Sr\n0.327654 0.754469 0.748700 Sr\n0.673054 0.244068 0.752692 Sr\n0.173054 0.755932 0.747308 Sr\n0.326946 0.755932 0.247308 Sr\n0.826946 0.244068 0.252692 Sr\n0.672346 0.245531 0.251300 Sr\n0.172346 0.754469 0.248700 Sr\n0.755268 0.748361 0.250443 Mn\n0.255268 0.251639 0.249557 Mn\n0.244732 0.251639 0.749557 Mn\n0.744732 0.748361 0.750443 Mn\n0.441640 0.213077 0.769257 Bi\n0.941640 0.786923 0.730743 Bi\n0.558360 0.786923 0.230743 Bi\n0.058360 0.213077 0.269257 Bi\n0.561676 0.167922 0.831633 O\n0.061676 0.832078 0.668367 O\n0.250875 0.751306 0.999663 O\n0.750875 0.248694 0.500337 O\n0.555097 0.171557 0.249202 O\n0.055097 0.828443 0.250798 O\n0.749125 0.248694 0.000337 O\n0.249125 0.751306 0.499663 O\n0.438324 0.832078 0.168367 O\n0.938324 0.167922 0.331633 O\n0.846403 0.752474 0.248433 O\n0.346403 0.247526 0.251567 O\n0.750594 0.749437 0.999805 O\n0.250594 0.250563 0.500195 O\n0.649070 0.738388 0.255333 O\n0.149070 0.261612 0.244667 O\n0.249406 0.250563 0.000195 O\n0.749406 0.749437 0.499805 O\n0.944903 0.171557 0.749202 O\n0.444903 0.828443 0.750798 O\n0.350930 0.261612 0.744667 O\n0.850930 0.738388 0.755333 O\n0.653597 0.752474 0.748433 O\n0.153597 0.247526 0.751567 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O-Sr",
"density": 5.91600109588515,
"density_atomic": 0.06292754242964198,
"volume": 699.2168818478095,
"volume_molar": 9.569960191490448,
"formula_full": "Sr12 Mn4 Bi4 O24",
"formula_reduced": "Sr3MnBiO6",
"formula_anonymous": "ABC3D6",
"energy": -304.82079527,
"energy_per_atom": -6.927745347045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.66079527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0003413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.512000Z",
"spacegroup": 14
},
{
"id": "mp-1196830",
"created_at": "2022-09-04T14:41:49.416639Z",
"structure_string": "Cu24 Ag9 Pb26 Cl62 O48\n1.0\n15.021556 -0.000000 -0.000000\n0.000000 15.021556 -0.000000\n0.000000 0.000000 15.021556\nCu Ag Pb Cl O\n24 9 26 62 48\ndirect\n0.098010 0.249937 0.750063 Cu\n0.249937 0.249937 0.901990 Cu\n0.249937 0.098010 0.750063 Cu\n0.098010 0.750063 0.249937 Cu\n0.249937 0.750063 0.098010 Cu\n0.249937 0.901990 0.249937 Cu\n0.901990 0.249937 0.249937 Cu\n0.750063 0.249937 0.098010 Cu\n0.750063 0.098010 0.249937 Cu\n0.901990 0.750063 0.750063 Cu\n0.750063 0.750063 0.901990 Cu\n0.750063 0.901990 0.750063 Cu\n0.901990 0.750063 0.249937 Cu\n0.750063 0.750063 0.098010 Cu\n0.750063 0.901990 0.249937 Cu\n0.901990 0.249937 0.750063 Cu\n0.750063 0.249937 0.901990 Cu\n0.750063 0.098010 0.750063 Cu\n0.098010 0.750063 0.750063 Cu\n0.249937 0.750063 0.901990 Cu\n0.249937 0.901990 0.750063 Cu\n0.098010 0.249937 0.249937 Cu\n0.249937 0.249937 0.098010 Cu\n0.249937 0.098010 0.249937 Cu\n-0.000000 0.170522 -0.000000 Ag\n0.170522 0.000000 -0.000000 Ag\n-0.000000 0.000000 0.829478 Ag\n-0.000000 0.829478 -0.000000 Ag\n-0.000000 0.000000 0.170522 Ag\n0.829478 0.000000 -0.000000 Ag\n-0.000000 0.500000 -0.000000 Ag\n0.500000 0.000000 -0.000000 Ag\n-0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.771631 Pb\n0.500000 0.228369 0.500000 Pb\n0.228369 0.500000 0.500000 Pb\n0.500000 0.500000 0.228369 Pb\n0.500000 0.771631 0.500000 Pb\n0.771631 0.500000 0.500000 Pb\n0.299475 0.299475 0.700525 Pb\n0.299475 0.700525 0.299475 Pb\n0.700525 0.299475 0.299475 Pb\n0.700525 0.700525 0.700525 Pb\n0.700525 0.700525 0.299475 Pb\n0.700525 0.299475 0.700525 Pb\n0.299475 0.700525 0.700525 Pb\n0.299475 0.299475 0.299475 Pb\n-0.000000 0.500000 0.732297 Pb\n0.500000 0.267703 -0.000000 Pb\n0.267703 0.000000 0.500000 Pb\n-0.000000 0.267703 0.500000 Pb\n0.500000 0.000000 0.732297 Pb\n0.267703 0.500000 -0.000000 Pb\n-0.000000 0.500000 0.267703 Pb\n0.500000 0.732297 -0.000000 Pb\n-0.000000 0.732297 0.500000 Pb\n0.500000 0.000000 0.267703 Pb\n0.732297 0.000000 0.500000 Pb\n0.732297 0.500000 -0.000000 Pb\n0.117841 0.117841 0.882159 Cl\n0.117841 0.882159 0.117841 Cl\n0.882159 0.117841 0.117841 Cl\n0.882159 0.882159 0.882159 Cl\n0.882159 0.882159 0.117841 Cl\n0.882159 0.117841 0.882159 Cl\n0.117841 0.882159 0.882159 Cl\n0.117841 0.117841 0.117841 Cl\n0.123106 0.384183 0.615817 Cl\n0.384183 0.384183 0.876894 Cl\n0.384183 0.123106 0.615817 Cl\n0.123106 0.615817 0.384183 Cl\n0.384183 0.615817 0.123106 Cl\n0.384183 0.876894 0.384183 Cl\n0.876894 0.384183 0.384183 Cl\n0.615817 0.384183 0.123106 Cl\n0.615817 0.123106 0.384183 Cl\n0.876894 0.615817 0.615817 Cl\n0.615817 0.615817 0.876894 Cl\n0.615817 0.876894 0.615817 Cl\n0.876894 0.615817 0.384183 Cl\n0.615817 0.615817 0.123106 Cl\n0.615817 0.876894 0.384183 Cl\n0.876894 0.384183 0.615817 Cl\n0.615817 0.384183 0.876894 Cl\n0.615817 0.123106 0.615817 Cl\n0.123106 0.615817 0.615817 Cl\n0.384183 0.615817 0.876894 Cl\n0.384183 0.876894 0.615817 Cl\n0.123106 0.384183 0.384183 Cl\n0.384183 0.384183 0.123106 Cl\n0.384183 0.123106 0.384183 Cl\n-0.000000 0.334760 -0.000000 Cl\n0.334760 0.000000 -0.000000 Cl\n-0.000000 0.000000 0.665240 Cl\n-0.000000 0.665240 -0.000000 Cl\n-0.000000 0.000000 0.334760 Cl\n0.665240 0.000000 -0.000000 Cl\n0.125996 0.500000 0.874004 Cl\n0.500000 0.125996 0.874004 Cl\n0.125996 0.125996 0.500000 Cl\n0.125996 0.500000 0.125996 Cl\n0.500000 0.874004 0.125996 Cl\n0.125996 0.874004 0.500000 Cl\n0.874004 0.500000 0.125996 Cl\n0.500000 0.125996 0.125996 Cl\n0.874004 0.125996 0.500000 Cl\n0.874004 0.500000 0.874004 Cl\n0.500000 0.874004 0.874004 Cl\n0.874004 0.874004 0.500000 Cl\n0.322706 0.500000 0.677294 Cl\n0.500000 0.322706 0.677294 Cl\n0.322706 0.322706 0.500000 Cl\n0.322706 0.500000 0.322706 Cl\n0.500000 0.677294 0.322706 Cl\n0.322706 0.677294 0.500000 Cl\n0.677294 0.500000 0.322706 Cl\n0.500000 0.322706 0.322706 Cl\n0.677294 0.322706 0.500000 Cl\n0.677294 0.500000 0.677294 Cl\n0.500000 0.677294 0.677294 Cl\n0.677294 0.677294 0.500000 Cl\n0.212612 0.317058 -0.000000 O\n0.317058 0.000000 0.787388 O\n-0.000000 0.212612 0.682942 O\n0.212612 0.000000 0.682942 O\n0.317058 0.212612 -0.000000 O\n-0.000000 0.317058 0.787388 O\n0.212612 0.682942 -0.000000 O\n0.317058 0.000000 0.212612 O\n-0.000000 0.787388 0.317058 O\n0.212612 0.000000 0.317058 O\n0.317058 0.787388 -0.000000 O\n-0.000000 0.682942 0.212612 O\n0.787388 0.317058 -0.000000 O\n0.682942 0.000000 0.212612 O\n-0.000000 0.212612 0.317058 O\n0.787388 0.000000 0.317058 O\n0.682942 0.212612 -0.000000 O\n-0.000000 0.317058 0.212612 O\n0.787388 0.682942 -0.000000 O\n0.682942 0.000000 0.787388 O\n-0.000000 0.787388 0.682942 O\n0.787388 0.000000 0.682942 O\n0.682942 0.787388 -0.000000 O\n-0.000000 0.682942 0.787388 O\n0.310228 0.186500 0.813500 O\n0.186500 0.186500 0.689772 O\n0.186500 0.310228 0.813500 O\n0.310228 0.813500 0.186500 O\n0.186500 0.813500 0.310228 O\n0.186500 0.689772 0.186500 O\n0.689772 0.186500 0.186500 O\n0.813500 0.186500 0.310228 O\n0.813500 0.310228 0.186500 O\n0.689772 0.813500 0.813500 O\n0.813500 0.813500 0.689772 O\n0.813500 0.689772 0.813500 O\n0.689772 0.813500 0.186500 O\n0.813500 0.813500 0.310228 O\n0.813500 0.689772 0.186500 O\n0.689772 0.186500 0.813500 O\n0.813500 0.186500 0.689772 O\n0.813500 0.310228 0.813500 O\n0.310228 0.813500 0.813500 O\n0.186500 0.813500 0.689772 O\n0.186500 0.689772 0.813500 O\n0.310228 0.186500 0.186500 O\n0.186500 0.186500 0.310228 O\n0.186500 0.310228 0.186500 O\n",
"nsites": 169,
"nelements": 5,
"elements": [
"Cu",
"Ag",
"Pb",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-Cu-O-Pb",
"density": 5.314972826892409,
"density_atomic": 0.049858813709068306,
"volume": 3389.5712197673556,
"volume_molar": 12.078387574842552,
"formula_full": "Cu24 Ag9 Pb26 Cl62 O48",
"formula_reduced": "Cu24Ag9Pb26(Cl31O24)2",
"formula_anonymous": "A9B24C26D48E62",
"energy": -702.5863506,
"energy_per_atom": -4.1573156840236685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -669.6103506,
"band_gap": 0.0292000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.9437513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.043000Z",
"spacegroup": 221
}
]
}