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_stable&page=27",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=25",
"results": [
{
"id": "mp-1201663",
"created_at": "2022-09-04T14:43:08.158282Z",
"structure_string": "Zn4 H48 S8 N16 O32\n1.0\n10.778363 0.000000 0.000000\n0.000000 13.447968 0.000000\n0.000000 0.000000 8.365052\nZn H S N O\n4 48 8 16 32\ndirect\n0.781904 0.399229 0.496062 Zn\n0.218096 0.600771 0.996062 Zn\n0.718096 0.899229 0.996062 Zn\n0.281904 0.100771 0.496062 Zn\n0.759828 0.581266 0.593550 H\n0.240172 0.418734 0.093550 H\n0.740172 0.081266 0.093550 H\n0.259828 0.918734 0.593550 H\n0.893042 0.566746 0.502156 H\n0.106958 0.433254 0.002156 H\n0.606958 0.066746 0.002156 H\n0.393042 0.933254 0.502156 H\n0.764312 0.581328 0.396062 H\n0.235688 0.418672 0.896062 H\n0.735688 0.081328 0.896062 H\n0.264312 0.918672 0.396062 H\n0.834666 0.369110 0.199883 H\n0.165334 0.630890 0.699883 H\n0.665334 0.869110 0.699883 H\n0.334666 0.130890 0.199883 H\n0.962316 0.353696 0.303881 H\n0.037684 0.646304 0.803881 H\n0.537684 0.853696 0.803881 H\n0.462316 0.146304 0.303881 H\n0.859175 0.263752 0.293630 H\n0.140825 0.736248 0.793630 H\n0.640825 0.763752 0.793630 H\n0.359175 0.236248 0.293630 H\n0.550149 0.391254 0.581254 H\n0.449851 0.608746 0.081254 H\n0.949851 0.891254 0.081254 H\n0.050149 0.108746 0.581254 H\n0.559480 0.389312 0.381812 H\n0.440520 0.610688 0.881812 H\n0.940520 0.889312 0.881812 H\n0.059480 0.110688 0.381812 H\n0.592843 0.288587 0.484894 H\n0.407157 0.711413 0.984894 H\n0.907157 0.788587 0.984894 H\n0.092843 0.211413 0.484894 H\n0.806265 0.362332 0.798381 H\n0.193735 0.637668 0.298381 H\n0.693735 0.862332 0.298381 H\n0.306265 0.137668 0.798381 H\n0.841842 0.262357 0.699148 H\n0.158158 0.737643 0.199148 H\n0.658158 0.762357 0.199148 H\n0.341842 0.237643 0.699148 H\n0.945015 0.353381 0.714572 H\n0.054985 0.646619 0.214572 H\n0.554985 0.853381 0.214572 H\n0.445015 0.146619 0.714572 H\n0.827320 0.569891 0.984417 S\n0.172680 0.430109 0.484417 S\n0.672680 0.069891 0.484417 S\n0.327320 0.930109 0.984417 S\n0.569087 0.366823 0.001178 S\n0.430913 0.633177 0.501178 S\n0.930913 0.866823 0.501178 S\n0.069087 0.133177 0.001178 S\n0.800823 0.548764 0.496363 N\n0.199177 0.451236 0.996363 N\n0.699177 0.048764 0.996363 N\n0.300823 0.951236 0.496363 N\n0.868415 0.339221 0.303932 N\n0.131585 0.660779 0.803932 N\n0.631585 0.839221 0.803932 N\n0.368415 0.160779 0.303932 N\n0.599525 0.364437 0.485782 N\n0.400475 0.635563 0.985782 N\n0.900475 0.864437 0.985782 N\n0.099525 0.135563 0.485782 N\n0.852923 0.338109 0.698533 N\n0.147077 0.661891 0.198533 N\n0.647077 0.838109 0.198533 N\n0.352923 0.161891 0.698533 N\n0.689831 0.527164 0.922883 O\n0.310169 0.472836 0.422883 O\n0.810169 0.027164 0.422883 O\n0.189831 0.972836 0.922883 O\n0.626442 0.478529 0.062817 O\n0.373558 0.521471 0.562817 O\n0.873558 0.978529 0.562817 O\n0.126442 0.021471 0.062817 O\n0.860245 0.621848 0.835927 O\n0.139755 0.378152 0.335927 O\n0.639755 0.121848 0.335927 O\n0.360245 0.878152 0.835927 O\n0.904726 0.483707 0.021074 O\n0.095274 0.516293 0.521074 O\n0.595274 0.983707 0.521074 O\n0.404726 0.016293 0.021074 O\n0.803805 0.635281 0.120013 O\n0.196195 0.364719 0.620013 O\n0.696195 0.135281 0.620013 O\n0.303805 0.864719 0.120013 O\n0.488340 0.388602 0.866404 O\n0.511660 0.611398 0.366404 O\n0.011660 0.888602 0.366404 O\n0.988340 0.111398 0.866404 O\n0.677075 0.305721 0.963368 O\n0.322925 0.694279 0.463368 O\n0.822925 0.805721 0.463368 O\n0.177075 0.194279 0.963368 O\n0.506779 0.343289 0.151422 O\n0.493221 0.656711 0.651422 O\n0.993221 0.843289 0.651422 O\n0.006779 0.156711 0.151422 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Zn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S-Zn",
"density": 1.7839818368628262,
"density_atomic": 0.08907290930847934,
"volume": 1212.4898674407493,
"volume_molar": 6.76091171463142,
"formula_full": "Zn4 H48 S8 N16 O32",
"formula_reduced": "ZnH12S2(NO2)4",
"formula_anonymous": "AB2C4D8E12",
"energy": -594.59048235,
"energy_per_atom": -5.505467429166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -573.93448235,
"band_gap": 3.7142,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0734067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.974000Z",
"spacegroup": 33
},
{
"id": "mp-1227751",
"created_at": "2022-09-04T14:43:08.162913Z",
"structure_string": "Ba1 Sm1 Co1 Cu1 O6\n1.0\n3.933849 0.000000 0.000000\n0.000000 3.933849 0.000000\n0.000000 0.000000 7.731588\nBa Sm Co Cu O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.501628 Ba\n0.500000 0.500000 0.000204 Sm\n0.000000 0.000000 0.245631 Co\n0.000000 0.000000 0.753807 Cu\n0.500000 0.000000 0.781898 O\n0.000000 0.500000 0.781898 O\n0.500000 0.000000 0.221733 O\n0.000000 0.500000 0.221733 O\n0.000000 0.000000 0.484831 O\n0.000000 0.000000 0.006639 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sm",
"density": 7.024817902578867,
"density_atomic": 0.08357876037307224,
"volume": 119.64762285732395,
"volume_molar": 7.205348264461982,
"formula_full": "Ba1 Sm1 Co1 Cu1 O6",
"formula_reduced": "BaSmCoCuO6",
"formula_anonymous": "ABCDE6",
"energy": -68.85158774,
"energy_per_atom": -6.885158774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.09158774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8379444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.308000Z",
"spacegroup": 99
},
{
"id": "mp-20587",
"created_at": "2022-09-04T14:43:08.165742Z",
"structure_string": "Eu1 S1\n1.0\n0.000000 2.922423 2.922423\n2.922423 0.000000 2.922423\n2.922423 2.922423 0.000000\nEu S\n1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Eu",
"S"
],
"chemical_system": "Eu-S",
"density": 6.121757703599077,
"density_atomic": 0.04006551858938334,
"volume": 49.91823569032661,
"volume_molar": 15.03073209090013,
"formula_full": "Eu1 S1",
"formula_reduced": "EuS",
"formula_anonymous": "AB",
"energy": -19.20836446,
"energy_per_atom": -9.60418223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.70536446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9991008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.795000Z",
"spacegroup": 225
},
{
"id": "mp-725694",
"created_at": "2022-09-04T14:43:08.170432Z",
"structure_string": "Mn8 V4 P8 O40\n1.0\n8.897119 0.000000 0.000000\n0.000000 8.914337 0.000000\n0.000000 1.543184 9.313852\nMn V P O\n8 4 8 40\ndirect\n0.071970 0.776197 0.383220 Mn\n0.571970 0.223803 0.116780 Mn\n0.928030 0.223803 0.616780 Mn\n0.428030 0.776197 0.883220 Mn\n0.738976 0.846214 0.137663 Mn\n0.238976 0.153786 0.362337 Mn\n0.261024 0.153786 0.862337 Mn\n0.761024 0.846214 0.637663 Mn\n0.497606 0.577882 0.232197 V\n0.997606 0.422118 0.267803 V\n0.502394 0.422118 0.767803 V\n0.002394 0.577882 0.732197 V\n0.350626 0.928500 0.152986 P\n0.850626 0.071500 0.347014 P\n0.649374 0.071500 0.847014 P\n0.149374 0.928500 0.652986 P\n0.245031 0.473340 0.008673 P\n0.745031 0.526660 0.491327 P\n0.754969 0.526660 0.991327 P\n0.254969 0.473340 0.508673 P\n0.157637 0.955387 0.483258 O\n0.657637 0.044613 0.016742 O\n0.842363 0.044613 0.516742 O\n0.342363 0.955387 0.983258 O\n0.873491 0.910856 0.303412 O\n0.373491 0.089144 0.196588 O\n0.126509 0.089144 0.696588 O\n0.626509 0.910856 0.803412 O\n0.208816 0.856875 0.217403 O\n0.708816 0.143125 0.282597 O\n0.791184 0.143125 0.782597 O\n0.291184 0.856875 0.717403 O\n0.017763 0.607173 0.271496 O\n0.517763 0.392827 0.228504 O\n0.982237 0.392827 0.728504 O\n0.482237 0.607173 0.771496 O\n0.349703 0.597110 0.057397 O\n0.849703 0.402890 0.442603 O\n0.650297 0.402890 0.942603 O\n0.150297 0.597110 0.557397 O\n0.492204 0.822954 0.191886 O\n0.992204 0.177046 0.308114 O\n0.507796 0.177046 0.808114 O\n0.007796 0.822954 0.691886 O\n0.655930 0.645236 0.060573 O\n0.155930 0.354764 0.439427 O\n0.344070 0.354764 0.939427 O\n0.844070 0.645236 0.560573 O\n0.597622 0.841791 0.539406 O\n0.097622 0.158209 0.960594 O\n0.402378 0.158209 0.460594 O\n0.902378 0.841791 0.039406 O\n0.168463 0.382025 0.141806 O\n0.668463 0.617975 0.358194 O\n0.831537 0.617975 0.858194 O\n0.331537 0.382025 0.641806 O\n0.358079 0.560655 0.395077 O\n0.858079 0.439345 0.104923 O\n0.641921 0.439345 0.604923 O\n0.141921 0.560655 0.895077 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Mn-O-P-V",
"density": 3.4416511630184092,
"density_atomic": 0.0812238311234977,
"volume": 738.6994576600594,
"volume_molar": 7.414253522274229,
"formula_full": "Mn8 V4 P8 O40",
"formula_reduced": "Mn2V(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -489.75773349,
"energy_per_atom": -8.1626288915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.13373349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.6935594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.951000Z",
"spacegroup": 14
},
{
"id": "mp-1189282",
"created_at": "2022-09-04T14:43:08.181320Z",
"structure_string": "K2 Mg2 P2 O10\n1.0\n0.000000 0.000000 4.938219\n5.459774 0.000000 0.000000\n0.000000 8.320319 0.000000\nK Mg P O\n2 2 2 10\ndirect\n0.512358 0.000000 0.536780 K\n0.012358 0.500000 0.463220 K\n0.658593 0.000000 0.996833 Mg\n0.158593 0.500000 0.003167 Mg\n0.587923 0.500000 0.789669 P\n0.087923 0.000000 0.210331 P\n0.899607 0.500000 0.813379 O\n0.399607 0.000000 0.186621 O\n0.521035 0.500000 0.609785 O\n0.021035 0.000000 0.390215 O\n0.457636 0.724630 0.878849 O\n0.457636 0.275370 0.878849 O\n0.957636 0.775370 0.121151 O\n0.957636 0.224630 0.121151 O\n0.938011 0.000000 0.795423 O\n0.438011 0.500000 0.204577 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Mg",
"P",
"O"
],
"chemical_system": "K-Mg-O-P",
"density": 2.5815229363630756,
"density_atomic": 0.07132388533023648,
"volume": 224.328777462395,
"volume_molar": 8.443371714982865,
"formula_full": "K2 Mg2 P2 O10",
"formula_reduced": "KMgPO5",
"formula_anonymous": "ABCD5",
"energy": -102.70068351,
"energy_per_atom": -6.418792719375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.83068351,
"band_gap": 0.3128999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.908000Z",
"spacegroup": 31
},
{
"id": "mp-1212676",
"created_at": "2022-09-04T14:43:08.180734Z",
"structure_string": "H16 N4 F12\n1.0\n-3.729736 3.729736 8.415526\n3.729736 -3.729736 8.415526\n3.729736 3.729736 -8.415526\nH N F\n16 4 12\ndirect\n0.908591 0.717651 0.437441 H\n0.280210 0.471150 0.562559 H\n0.467651 0.530210 0.309060 H\n0.841409 0.532349 0.062559 H\n0.221150 0.158591 0.690940 H\n0.469790 0.778850 0.937441 H\n0.282349 0.719790 0.190940 H\n0.528850 0.091409 0.809060 H\n0.265203 0.207048 0.293348 H\n0.913699 0.971855 0.706652 H\n0.957048 0.163699 0.441845 H\n0.484797 0.042952 0.206652 H\n0.721855 0.515203 0.558155 H\n0.836301 0.278145 0.793348 H\n0.792952 0.086301 0.058155 H\n0.028145 0.734797 0.941845 H\n0.875000 0.625000 0.250000 N\n0.375000 0.625000 0.750000 N\n0.375000 0.625000 0.250000 N\n0.375000 0.125000 0.750000 N\n0.176360 0.297182 0.351218 F\n0.945963 0.825141 0.648782 F\n0.047182 0.195963 0.620822 F\n0.573640 0.952818 0.148782 F\n0.575141 0.426360 0.379178 F\n0.804037 0.424859 0.851218 F\n0.702818 0.054037 0.879178 F\n0.174859 0.823640 0.120822 F\n0.375000 0.125000 0.250000 F\n0.875000 0.125000 0.750000 F\n0.875000 0.125000 0.250000 F\n0.875000 0.625000 0.750000 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"H",
"N",
"F"
],
"chemical_system": "F-H-N",
"density": 1.064309241189731,
"density_atomic": 0.06833646920372195,
"volume": 468.2711935936122,
"volume_molar": 8.81248450523107,
"formula_full": "H16 N4 F12",
"formula_reduced": "H4NF3",
"formula_anonymous": "AB3C4",
"energy": -139.36731414,
"energy_per_atom": -4.355228566875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.37931414,
"band_gap": 2.1194,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9970765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.129000Z",
"spacegroup": 88
},
{
"id": "mp-1181917",
"created_at": "2022-09-04T14:43:08.185583Z",
"structure_string": "Ca4 Rh4 O12\n1.0\n5.406017 0.000000 0.000000\n0.000000 5.654459 0.000000\n0.000000 0.000000 7.726617\nCa Rh O\n4 4 12\ndirect\n0.518010 0.564594 0.250000 Ca\n0.981990 0.064594 0.250000 Ca\n0.481990 0.435406 0.750000 Ca\n0.018010 0.935406 0.750000 Ca\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.392656 0.963008 0.250000 O\n0.107344 0.463008 0.250000 O\n0.607344 0.036992 0.750000 O\n0.892656 0.536992 0.750000 O\n0.806326 0.801736 0.054855 O\n0.693674 0.301736 0.445145 O\n0.193674 0.198264 0.554855 O\n0.306326 0.698264 0.945145 O\n0.193674 0.198264 0.945145 O\n0.306326 0.698264 0.554855 O\n0.806326 0.801736 0.445145 O\n0.693674 0.301736 0.054855 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Rh",
"O"
],
"chemical_system": "Ca-O-Rh",
"density": 5.370849611369436,
"density_atomic": 0.08467830261128537,
"volume": 236.18801255157103,
"volume_molar": 7.111787287051037,
"formula_full": "Ca4 Rh4 O12",
"formula_reduced": "CaRhO3",
"formula_anonymous": "ABC3",
"energy": -138.44063427,
"energy_per_atom": -6.9220317135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.19663427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0029635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.210000Z",
"spacegroup": 62
},
{
"id": "mp-1239265",
"created_at": "2022-09-04T14:43:08.268752Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n6.497825 -0.055332 0.547751\n-0.116048 7.611789 1.108231\n-0.047560 -0.094887 12.276074\nNb Cr Ag S\n2 6 4 16\ndirect\n0.148487 0.706611 0.695567 Nb\n0.851513 0.293389 0.304433 Nb\n0.244618 0.889743 0.001759 Cr\n0.755382 0.110257 0.998241 Cr\n0.362210 0.557311 0.293566 Cr\n0.637790 0.442689 0.706434 Cr\n0.362972 0.048468 0.294915 Cr\n0.637028 0.951532 0.705085 Cr\n0.119313 0.200589 0.702371 Ag\n0.880687 0.799411 0.297629 Ag\n0.258169 0.373688 0.000388 Ag\n0.741831 0.626312 0.999612 Ag\n0.125757 0.675202 0.883110 S\n0.874243 0.324798 0.116890 S\n0.089722 0.135220 0.907375 S\n0.910278 0.864780 0.092625 S\n0.229320 0.783135 0.366624 S\n0.770680 0.216865 0.633376 S\n0.195599 0.288994 0.357462 S\n0.804401 0.711006 0.642538 S\n0.327257 0.962077 0.625086 S\n0.672743 0.037923 0.374914 S\n0.327582 0.474995 0.631228 S\n0.672418 0.525005 0.368772 S\n0.419186 0.077429 0.108713 S\n0.580814 0.922571 0.891287 S\n0.370157 0.619198 0.112362 S\n0.629843 0.380802 0.887638 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Nb-S",
"density": 3.939226025429979,
"density_atomic": 0.046053599567943186,
"volume": 607.9872206013215,
"volume_molar": 13.076373652651178,
"formula_full": "Nb2 Cr6 Ag4 S16",
"formula_reduced": "NbCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -175.55771147000002,
"energy_per_atom": -6.269918266785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.50971147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9995569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.536000Z",
"spacegroup": 2
},
{
"id": "mp-1210389",
"created_at": "2022-09-04T14:43:08.429748Z",
"structure_string": "Na6 Zn4 Mo6 O24\n1.0\n7.038496 6.125626 0.000000\n-7.038496 6.125626 0.000000\n0.000000 2.976774 6.681567\nNa Zn Mo O\n6 4 6 24\ndirect\n0.234887 0.765113 0.250000 Na\n0.765113 0.234887 0.750000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.522524 0.477476 0.250000 Na\n0.477476 0.522524 0.750000 Na\n0.557317 0.866929 0.373244 Zn\n0.442683 0.133071 0.626756 Zn\n0.133071 0.442683 0.126756 Zn\n0.866929 0.557317 0.873244 Zn\n0.777806 0.222194 0.250000 Mo\n0.222194 0.777806 0.750000 Mo\n0.375242 0.169147 0.120478 Mo\n0.624758 0.830853 0.879522 Mo\n0.830853 0.624758 0.379522 Mo\n0.169147 0.375242 0.620478 Mo\n0.457757 0.116439 0.318945 O\n0.542244 0.883561 0.681055 O\n0.883561 0.542243 0.181055 O\n0.116439 0.457756 0.818945 O\n0.508068 0.838017 0.115157 O\n0.491932 0.161983 0.884843 O\n0.161983 0.491932 0.384843 O\n0.838017 0.508068 0.615157 O\n0.197162 0.039341 0.193951 O\n0.802838 0.960659 0.806049 O\n0.960659 0.802838 0.306049 O\n0.039341 0.197162 0.693951 O\n0.750872 0.022473 0.236952 O\n0.249128 0.977527 0.763048 O\n0.977527 0.249128 0.263048 O\n0.022473 0.750872 0.736952 O\n0.656503 0.253893 0.479794 O\n0.343497 0.746107 0.520206 O\n0.746107 0.343497 0.020206 O\n0.253893 0.656503 0.979794 O\n0.637914 0.655452 0.413399 O\n0.362086 0.344548 0.586601 O\n0.344548 0.362086 0.086601 O\n0.655452 0.637914 0.913399 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Zn",
"density": 3.9173634173696277,
"density_atomic": 0.06942586866446204,
"volume": 576.1541161742113,
"volume_molar": 8.674202967636232,
"formula_full": "Na6 Zn4 Mo6 O24",
"formula_reduced": "Na3Zn2(MoO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -276.13673901,
"energy_per_atom": -6.90341847525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.43673901,
"band_gap": 1.4695999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0392433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.055000Z",
"spacegroup": 15
},
{
"id": "mp-23326",
"created_at": "2022-09-04T14:43:08.501727Z",
"structure_string": "Ca8 Cl12 O2\n1.0\n4.571688 -7.918396 0.000000\n4.571688 7.918396 0.000000\n0.000000 0.000000 6.913350\nCa Cl O\n8 12 2\ndirect\n0.801117 0.198883 0.500275 Ca\n0.602234 0.801117 0.000275 Ca\n0.198883 0.397766 0.000275 Ca\n0.801117 0.602234 0.500275 Ca\n0.397766 0.198883 0.500275 Ca\n0.198883 0.801117 0.000275 Ca\n0.666667 0.333333 0.927698 Ca\n0.333333 0.666667 0.427698 Ca\n0.861987 0.138013 0.882348 Cl\n0.723974 0.861987 0.382348 Cl\n0.138013 0.276026 0.382348 Cl\n0.861987 0.723974 0.882348 Cl\n0.276026 0.138013 0.882348 Cl\n0.138013 0.861987 0.382348 Cl\n0.462641 0.537359 0.709711 Cl\n0.925283 0.462641 0.209711 Cl\n0.537359 0.074717 0.209711 Cl\n0.462641 0.925283 0.709711 Cl\n0.074717 0.537359 0.709711 Cl\n0.537359 0.462641 0.209711 Cl\n0.666667 0.333333 0.606791 O\n0.333333 0.666667 0.106791 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O",
"density": 2.581244690068608,
"density_atomic": 0.04395318387624272,
"volume": 500.5325680602468,
"volume_molar": 13.701261726468573,
"formula_full": "Ca8 Cl12 O2",
"formula_reduced": "Ca4Cl6O",
"formula_anonymous": "AB4C6",
"energy": -111.84452998999998,
"energy_per_atom": -5.083842272272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.10252999,
"band_gap": 5.2239,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001822,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.480000Z",
"spacegroup": 186
},
{
"id": "mp-505131",
"created_at": "2022-09-04T14:43:08.518544Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n-2.857655 2.908204 4.506173\n2.857655 -2.908204 4.506173\n2.857655 2.908204 -4.506173\nLi V Cu O\n2 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.135090 0.385090 0.750000 V\n0.864910 0.614910 0.250000 V\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.249769 0.234494 0.484725 O\n0.750231 0.234957 0.984725 O\n0.750231 0.765506 0.515275 O\n0.249769 0.765043 0.015275 O\n0.787775 0.275677 0.512098 O\n0.212225 0.724323 0.487902 O\n0.736420 0.724323 0.012098 O\n0.263580 0.275677 0.987902 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-V",
"density": 4.110999665099459,
"density_atomic": 0.09345994473953834,
"volume": 149.7967930434404,
"volume_molar": 6.443552665029906,
"formula_full": "Li2 V2 Cu2 O8",
"formula_reduced": "LiVCuO4",
"formula_anonymous": "ABCD4",
"energy": -97.22095043,
"energy_per_atom": -6.944353602142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.32495043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9950502,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.116000Z",
"spacegroup": 74
},
{
"id": "mp-1225213",
"created_at": "2022-09-04T14:43:07.242375Z",
"structure_string": "Gd16 Mg2 Al2 Ni4\n1.0\n-6.816833 -0.040778 -6.813300\n6.819353 -6.821908 -0.043326\n-6.813448 -6.816058 -0.044078\nGd Mg Al Ni\n16 2 2 4\ndirect\n0.693005 0.347956 0.957449 Gd\n0.305760 0.348127 0.345677 Gd\n0.301790 0.954746 0.347253 Gd\n0.698084 0.351210 0.348368 Gd\n0.379544 0.190362 0.810847 Gd\n0.998870 0.810039 0.809998 Gd\n0.001866 0.187029 0.813459 Gd\n0.620164 0.809211 0.187850 Gd\n0.000844 0.189755 0.189899 Gd\n0.001188 0.807047 0.193291 Gd\n0.128799 0.563773 0.939719 Gd\n0.495922 0.931415 0.940489 Gd\n0.499522 0.564572 0.937280 Gd\n0.869292 0.930738 0.565597 Gd\n0.503153 0.563708 0.565668 Gd\n0.499042 0.934259 0.565498 Gd\n0.845613 0.271912 0.574476 Mg\n0.154396 0.580758 0.573405 Mg\n0.155241 0.580992 0.263085 Al\n0.846175 0.582418 0.572008 Al\n0.284409 0.141154 0.573307 Ni\n0.715919 0.142529 0.142096 Ni\n0.718208 0.574608 0.141369 Ni\n0.283194 0.141682 0.141912 Ni\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Gd",
"Mg",
"Al",
"Ni"
],
"chemical_system": "Al-Gd-Mg-Ni",
"density": 7.481407801050929,
"density_atomic": 0.03789578706559884,
"volume": 633.3157814734186,
"volume_molar": 15.891319923176363,
"formula_full": "Gd16 Mg2 Al2 Ni4",
"formula_reduced": "Gd8MgAlNi2",
"formula_anonymous": "ABC2D8",
"energy": -265.20643327,
"energy_per_atom": -11.050268052916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.20643327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.6646597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.943000Z",
"spacegroup": 44
}
]
}