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=updated_at&page=1726",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=1724",
"results": [
{
"id": "mp-19756",
"created_at": "2022-09-04T14:39:58.943031Z",
"structure_string": "Gd1 B2 Rh2 C1\n1.0\n-1.910133 1.910133 5.185419\n1.910133 -1.910133 5.185419\n1.910133 1.910133 -5.185419\nGd B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.355525 0.355525 0.000000 B\n0.644475 0.644475 0.000000 B\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n0.500000 0.500000 0.000000 C\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Gd",
"B",
"Rh",
"C"
],
"chemical_system": "B-C-Gd-Rh",
"density": 8.70428975210899,
"density_atomic": 0.07928302081097917,
"volume": 75.67824659840807,
"volume_molar": 7.595750891426743,
"formula_full": "Gd1 B2 Rh2 C1",
"formula_reduced": "GdB2Rh2C",
"formula_anonymous": "ABC2D2",
"energy": -54.93069904000001,
"energy_per_atom": -9.155116506666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.93069904000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9629091,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.570000Z",
"spacegroup": 139
},
{
"id": "mp-553939",
"created_at": "2022-09-04T14:40:32.620277Z",
"structure_string": "Ca4 C4 O12\n1.0\n4.543395 0.000000 0.000000\n0.000000 6.661488 0.000000\n0.000000 0.000000 8.531945\nCa C O\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.027483 0.635568 0.250000 C\n0.527483 0.864432 0.750000 C\n0.472517 0.135568 0.250000 C\n0.972517 0.364432 0.750000 C\n0.218991 0.047454 0.250000 O\n0.097339 0.319840 0.617060 O\n0.281009 0.547454 0.250000 O\n0.902661 0.680160 0.382940 O\n0.402661 0.819840 0.617060 O\n0.781009 0.952546 0.750000 O\n0.597339 0.180160 0.382940 O\n0.597339 0.180160 0.117060 O\n0.402661 0.819840 0.882940 O\n0.902661 0.680160 0.117060 O\n0.097339 0.319840 0.882940 O\n0.718991 0.452546 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 2.574462285323615,
"density_atomic": 0.07745156593364298,
"volume": 258.2258958732364,
"volume_molar": 7.775363464128664,
"formula_full": "Ca4 C4 O12",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -157.80138518,
"energy_per_atom": -7.890069259000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.55738518,
"band_gap": 4.718299999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001962,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.571000Z",
"spacegroup": 62
},
{
"id": "mp-768177",
"created_at": "2022-09-04T14:40:00.956703Z",
"structure_string": "Li8 V4 B4 O16\n1.0\n5.173832 0.000000 0.000000\n0.000000 6.715681 0.000000\n0.000000 1.341435 10.604400\nLi V B O\n8 4 4 16\ndirect\n0.647688 0.891962 0.794974 Li\n0.852312 0.891962 0.294974 Li\n0.822509 0.790415 0.575536 Li\n0.677491 0.790415 0.075536 Li\n0.322509 0.209585 0.924464 Li\n0.177491 0.209585 0.424464 Li\n0.147688 0.108038 0.705026 Li\n0.352312 0.108038 0.205026 Li\n0.868061 0.490361 0.853346 V\n0.368061 0.509639 0.646654 V\n0.631939 0.490361 0.353346 V\n0.131939 0.509639 0.146654 V\n0.186550 0.807573 0.938996 B\n0.313450 0.807573 0.438996 B\n0.686550 0.192427 0.561004 B\n0.813450 0.192427 0.061004 B\n0.296165 0.949538 0.854160 O\n0.203835 0.949538 0.354160 O\n0.924579 0.744432 0.930803 O\n0.575421 0.744432 0.430803 O\n0.173788 0.714754 0.542213 O\n0.655569 0.621079 0.720626 O\n0.326212 0.714754 0.042213 O\n0.844431 0.621079 0.220626 O\n0.155569 0.378921 0.779374 O\n0.673788 0.285246 0.957787 O\n0.344431 0.378921 0.279374 O\n0.826212 0.285246 0.457787 O\n0.424579 0.255568 0.569197 O\n0.075421 0.255568 0.069197 O\n0.796165 0.050462 0.645840 O\n0.703835 0.050462 0.145840 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.51713133551105,
"density_atomic": 0.08684833484044308,
"volume": 368.45841729481737,
"volume_molar": 6.9340889161131525,
"formula_full": "Li8 V4 B4 O16",
"formula_reduced": "Li2VBO4",
"formula_anonymous": "ABC2D4",
"energy": -238.97385162,
"energy_per_atom": -7.467932863125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.18185162,
"band_gap": 1.8957,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.574000Z",
"spacegroup": 14
},
{
"id": "mp-765995",
"created_at": "2022-09-04T14:40:30.694277Z",
"structure_string": "Ba1 W6 O18\n1.0\n3.760911 -6.514090 0.000000\n3.760911 6.514090 0.000000\n0.000000 0.000000 7.735288\nBa W O\n1 6 18\ndirect\n0.000000 0.000000 0.567602 Ba\n0.000000 0.500000 0.751110 W\n0.000000 0.500000 0.249998 W\n0.500000 0.500000 0.751110 W\n0.500000 0.500000 0.249998 W\n0.500000 0.000000 0.249998 W\n0.500000 0.000000 0.751110 W\n0.000000 0.500000 0.000035 O\n0.000000 0.500000 0.500459 O\n0.211159 0.788841 0.253319 O\n0.208306 0.791694 0.745781 O\n0.208306 0.416612 0.745781 O\n0.211159 0.422319 0.253319 O\n0.577681 0.788841 0.253319 O\n0.583388 0.791694 0.745781 O\n0.500000 0.500000 0.000035 O\n0.500000 0.500000 0.500459 O\n0.422319 0.211159 0.253319 O\n0.416612 0.208306 0.745781 O\n0.500000 0.000000 0.500459 O\n0.791694 0.583388 0.745781 O\n0.788841 0.577681 0.253319 O\n0.500000 0.000000 0.000035 O\n0.788841 0.211159 0.253319 O\n0.791694 0.208306 0.745781 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ba",
"W",
"O"
],
"chemical_system": "Ba-O-W",
"density": 6.696076183727856,
"density_atomic": 0.0659609214985815,
"volume": 379.0122913995013,
"volume_molar": 9.129861474311737,
"formula_full": "Ba1 W6 O18",
"formula_reduced": "Ba(WO3)6",
"formula_anonymous": "AB6C18",
"energy": -226.01145071,
"energy_per_atom": -9.0404580284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.01745071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9974912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.576000Z",
"spacegroup": 183
},
{
"id": "mp-1195855",
"created_at": "2022-09-04T14:40:22.043027Z",
"structure_string": "Y8 Re12 Si20\n1.0\n10.986211 0.000000 0.000000\n0.000000 10.986211 0.000000\n0.000000 0.000000 5.569181\nY Re Si\n8 12 20\ndirect\n0.576805 0.737532 0.500000 Y\n0.423195 0.262468 0.500000 Y\n0.076805 0.762468 0.000000 Y\n0.923195 0.237532 0.000000 Y\n0.262468 0.576805 0.500000 Y\n0.737532 0.423195 0.500000 Y\n0.237532 0.076805 0.000000 Y\n0.762468 0.923195 0.000000 Y\n0.875297 0.852892 0.500000 Re\n0.124703 0.147108 0.500000 Re\n0.375297 0.647108 0.000000 Re\n0.624703 0.352892 0.000000 Re\n0.147108 0.875297 0.500000 Re\n0.852892 0.124703 0.500000 Re\n0.352892 0.375297 0.000000 Re\n0.647108 0.624703 0.000000 Re\n0.500000 0.000000 0.250000 Re\n0.000000 0.500000 0.750000 Re\n0.000000 0.500000 0.250000 Re\n0.500000 0.000000 0.750000 Re\n0.673116 0.173116 0.250000 Si\n0.326884 0.826884 0.250000 Si\n0.173116 0.326884 0.750000 Si\n0.826884 0.673116 0.750000 Si\n0.826884 0.673116 0.250000 Si\n0.173116 0.326884 0.250000 Si\n0.673116 0.173116 0.750000 Si\n0.326884 0.826884 0.750000 Si\n0.500000 0.500000 0.252643 Si\n0.000000 0.000000 0.752643 Si\n0.500000 0.500000 0.747357 Si\n0.000000 0.000000 0.247357 Si\n0.684960 0.973302 0.500000 Si\n0.315040 0.026698 0.500000 Si\n0.184960 0.526698 0.000000 Si\n0.815040 0.473302 0.000000 Si\n0.026698 0.684960 0.500000 Si\n0.973302 0.315040 0.500000 Si\n0.473302 0.184960 0.000000 Si\n0.526698 0.815040 0.000000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Y",
"Re",
"Si"
],
"chemical_system": "Re-Si-Y",
"density": 8.664674303441146,
"density_atomic": 0.05950764821223472,
"volume": 672.1825042949023,
"volume_molar": 10.119944143183014,
"formula_full": "Y8 Re12 Si20",
"formula_reduced": "Y2Re3Si5",
"formula_anonymous": "A2B3C5",
"energy": -331.9031073399999,
"energy_per_atom": -8.297577683499998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.32310734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.577000Z",
"spacegroup": 128
},
{
"id": "mp-1184860",
"created_at": "2022-09-04T14:40:01.996175Z",
"structure_string": "Ho2 Mg4\n1.0\n0.000000 4.255342 4.255342\n4.255342 0.000000 4.255342\n4.255342 4.255342 0.000000\nHo Mg\n2 4\ndirect\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Ho\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ho",
"Mg"
],
"chemical_system": "Ho-Mg",
"density": 4.60177708351268,
"density_atomic": 0.038932997786037545,
"volume": 154.1109172474709,
"volume_molar": 15.467960605283023,
"formula_full": "Ho2 Mg4",
"formula_reduced": "HoMg2",
"formula_anonymous": "AB2",
"energy": -15.91888956,
"energy_per_atom": -2.65314826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.91888956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3259568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.578000Z",
"spacegroup": 227
},
{
"id": "mp-554280",
"created_at": "2022-09-04T14:40:22.082361Z",
"structure_string": "Rb2 Th4 P6 O24\n1.0\n3.479374 8.985716 0.000000\n-3.479374 8.985716 0.000000\n0.000000 1.789349 8.044177\nRb Th P O\n2 4 6 24\ndirect\n0.405762 0.594238 0.750000 Rb\n0.594238 0.405762 0.250000 Rb\n0.060133 0.248712 0.466481 Th\n0.248712 0.060133 0.966481 Th\n0.751288 0.939867 0.033519 Th\n0.939867 0.751288 0.533519 Th\n0.600311 0.783455 0.317785 P\n0.399689 0.216545 0.682215 P\n0.094808 0.905192 0.250000 P\n0.216545 0.399689 0.182215 P\n0.905192 0.094808 0.750000 P\n0.783455 0.600311 0.817785 P\n0.261602 0.449130 0.650356 O\n0.757058 0.188222 0.909442 O\n0.602835 0.087549 0.571314 O\n0.448092 0.143501 0.870382 O\n0.449130 0.261602 0.150356 O\n0.040681 0.102311 0.256723 O\n0.959319 0.897689 0.743277 O\n0.897689 0.959319 0.243277 O\n0.856499 0.551908 0.629618 O\n0.242942 0.811778 0.090558 O\n0.828948 0.723826 0.830444 O\n0.738398 0.550870 0.349644 O\n0.912451 0.397165 0.928686 O\n0.188222 0.757058 0.409442 O\n0.811778 0.242942 0.590558 O\n0.087549 0.602835 0.071314 O\n0.551908 0.856499 0.129618 O\n0.143501 0.448092 0.370382 O\n0.171052 0.276174 0.169556 O\n0.550870 0.738398 0.849644 O\n0.276174 0.171052 0.669556 O\n0.102311 0.040681 0.756723 O\n0.397165 0.912451 0.428686 O\n0.723826 0.828948 0.330444 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Th",
"P",
"O"
],
"chemical_system": "O-P-Rb-Th",
"density": 5.5095758084038335,
"density_atomic": 0.07157099994749959,
"volume": 502.99702430324504,
"volume_molar": 8.414219117264674,
"formula_full": "Rb2 Th4 P6 O24",
"formula_reduced": "RbTh2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -303.77029193,
"energy_per_atom": -8.438063664722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.28229193,
"band_gap": 4.5745000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.582000Z",
"spacegroup": 15
},
{
"id": "mp-1223868",
"created_at": "2022-09-04T14:40:17.789760Z",
"structure_string": "Ho2 Cd2 In2\n1.0\n2.439307 -4.225003 0.000000\n2.439307 4.225003 0.000000\n0.000000 0.000000 7.383687\nHo Cd In\n2 2 2\ndirect\n0.000000 0.000000 0.263017 Ho\n0.000000 0.000000 0.736983 Ho\n0.333333 0.666667 0.473156 Cd\n0.666667 0.333333 0.526844 Cd\n0.666667 0.333333 0.950358 In\n0.333333 0.666667 0.049642 In\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"Cd",
"In"
],
"chemical_system": "Cd-Ho-In",
"density": 8.557459969352438,
"density_atomic": 0.03942343777624472,
"volume": 152.19372886895735,
"volume_molar": 15.275534300635611,
"formula_full": "Ho2 Cd2 In2",
"formula_reduced": "HoCdIn",
"formula_anonymous": "ABC",
"energy": -18.68254634,
"energy_per_atom": -3.113757723333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.68254634,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.583000Z",
"spacegroup": 164
},
{
"id": "mp-1181570",
"created_at": "2022-09-04T14:40:22.819340Z",
"structure_string": "Fe12 O16\n1.0\n2.933176 0.000000 0.000000\n0.000000 9.868186 0.000000\n0.000000 0.005874 9.993334\nFe O\n12 16\ndirect\n0.271928 0.867634 0.737177 Fe\n0.260184 0.630144 0.260877 Fe\n0.739816 0.130144 0.260877 Fe\n0.728072 0.367634 0.737177 Fe\n0.239360 0.123041 0.574633 Fe\n0.760640 0.623041 0.574633 Fe\n0.760903 0.616446 0.923771 Fe\n0.751636 0.882700 0.424883 Fe\n0.750549 0.878517 0.071162 Fe\n0.248364 0.382700 0.424883 Fe\n0.239097 0.116446 0.923771 Fe\n0.249451 0.378517 0.071162 Fe\n0.757236 0.539152 0.377397 O\n0.739503 0.978865 0.890566 O\n0.753540 0.519463 0.118655 O\n0.242764 0.039152 0.377397 O\n0.260497 0.478865 0.890566 O\n0.246460 0.019463 0.118655 O\n0.256941 0.482303 0.612607 O\n0.743059 0.982303 0.612607 O\n0.758831 0.774594 0.245802 O\n0.224753 0.213000 0.753742 O\n0.775247 0.713000 0.753742 O\n0.241169 0.274594 0.245802 O\n0.743815 0.248371 0.003824 O\n0.259009 0.745772 0.504903 O\n0.740991 0.245772 0.504903 O\n0.256185 0.748371 0.003824 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.316617117936567,
"density_atomic": 0.09679929160564363,
"volume": 289.258315175186,
"volume_molar": 6.221265321376479,
"formula_full": "Fe12 O16",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -223.16201874,
"energy_per_atom": -7.970072097857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.09801874,
"band_gap": 0.3250999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9994716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.586000Z",
"spacegroup": 7
},
{
"id": "mp-768615",
"created_at": "2022-09-04T14:40:05.856337Z",
"structure_string": "Sr6 La4 Cl24\n1.0\n7.115339 4.987873 0.000000\n-7.115339 4.987873 0.000000\n0.000000 4.930815 14.731409\nSr La Cl\n6 4 24\ndirect\n0.548302 0.792324 0.923265 Sr\n0.792324 0.548302 0.423265 Sr\n0.119110 0.880890 0.750000 Sr\n0.880890 0.119110 0.250000 Sr\n0.207676 0.451698 0.576735 Sr\n0.451698 0.207676 0.076735 Sr\n0.700474 0.957098 0.594176 La\n0.957098 0.700474 0.094176 La\n0.042902 0.299526 0.905824 La\n0.299526 0.042902 0.405824 La\n0.484621 0.954389 0.757159 Cl\n0.766823 0.768204 0.745461 Cl\n0.117534 0.665887 0.919973 Cl\n0.818020 0.316565 0.579786 Cl\n0.906964 0.930238 0.926096 Cl\n0.563777 0.624251 0.573988 Cl\n0.954389 0.484621 0.257159 Cl\n0.375749 0.436223 0.926012 Cl\n0.069762 0.093036 0.573904 Cl\n0.683435 0.181980 0.920214 Cl\n0.334113 0.882466 0.580027 Cl\n0.768204 0.766823 0.245461 Cl\n0.231796 0.233177 0.754539 Cl\n0.665887 0.117534 0.419973 Cl\n0.316565 0.818020 0.079786 Cl\n0.930238 0.906964 0.426096 Cl\n0.624251 0.563777 0.073988 Cl\n0.045611 0.515379 0.742841 Cl\n0.436223 0.375749 0.426012 Cl\n0.093036 0.069762 0.073904 Cl\n0.181980 0.683435 0.420214 Cl\n0.882466 0.334113 0.080027 Cl\n0.233177 0.231796 0.254539 Cl\n0.515379 0.045611 0.242841 Cl\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Sr",
"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.0684498430216656,
"density_atomic": 0.032515740637683165,
"volume": 1045.6474105528046,
"volume_molar": 18.520693799054406,
"formula_full": "Sr6 La4 Cl24",
"formula_reduced": "Sr3La2Cl12",
"formula_anonymous": "A2B3C12",
"energy": -170.82783419999998,
"energy_per_atom": -5.024348064705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.0918342,
"band_gap": 4.5652,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.587000Z",
"spacegroup": 15
},
{
"id": "mp-1194474",
"created_at": "2022-09-04T14:40:15.106677Z",
"structure_string": "Ba2 Cl4 O22\n1.0\n14.925300 0.000000 0.000000\n0.000000 6.576595 0.000000\n0.000000 3.246629 5.831427\nBa Cl O\n2 4 22\ndirect\n0.483439 0.992033 0.003329 Ba\n0.983439 0.007967 0.996671 Ba\n0.524980 0.660314 0.677715 Cl\n0.024980 0.339686 0.322285 Cl\n0.926715 0.672083 0.669382 Cl\n0.426715 0.327917 0.330618 Cl\n0.428680 0.658579 0.700254 O\n0.928680 0.341421 0.299746 O\n0.023570 0.668077 0.687810 O\n0.523570 0.331923 0.312190 O\n0.566462 0.780500 0.790123 O\n0.559662 0.421741 0.785504 O\n0.551494 0.778961 0.436641 O\n0.066462 0.219500 0.209877 O\n0.059662 0.578259 0.214496 O\n0.051494 0.221039 0.563359 O\n0.888140 0.795340 0.782698 O\n0.891270 0.433839 0.780085 O\n0.898745 0.790682 0.428603 O\n0.388140 0.204660 0.217302 O\n0.391270 0.566161 0.219915 O\n0.398745 0.209318 0.571397 O\n0.696332 0.145750 0.758812 O\n0.736939 0.021807 0.948305 O\n0.688573 0.894309 0.127764 O\n0.196332 0.854250 0.241188 O\n0.236939 0.978193 0.051695 O\n0.188573 0.105691 0.872236 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O",
"density": 2.2292936773522967,
"density_atomic": 0.04891691058981419,
"volume": 572.3991900222404,
"volume_molar": 12.310958904371143,
"formula_full": "Ba2 Cl4 O22",
"formula_reduced": "BaCl2O11",
"formula_anonymous": "AB2C11",
"energy": -130.49918924,
"energy_per_atom": -4.66068533,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.49918924,
"band_gap": 0.8434999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.591000Z",
"spacegroup": 4
},
{
"id": "mp-1074528",
"created_at": "2022-09-04T14:40:31.127144Z",
"structure_string": "Mg16 Si12\n1.0\n6.403280 0.000000 0.000000\n-2.982625 7.422465 0.000000\n-0.987127 -0.420529 11.677172\nMg Si\n16 12\ndirect\n0.671087 0.969985 0.918293 Mg\n0.675483 0.524656 0.879800 Mg\n0.089729 0.829151 0.379163 Mg\n0.290795 0.572796 0.261391 Mg\n0.123086 0.838957 0.885370 Mg\n0.068846 0.348752 0.883051 Mg\n0.637355 0.906474 0.387720 Mg\n0.427500 0.232594 0.406937 Mg\n0.306568 0.924267 0.644979 Mg\n0.351614 0.353837 0.651791 Mg\n0.802771 0.792600 0.142266 Mg\n0.948222 0.341891 0.404434 Mg\n0.935049 0.514372 0.654356 Mg\n0.762653 0.837518 0.679532 Mg\n0.488129 0.365665 0.111037 Mg\n0.391642 0.955704 0.152653 Mg\n0.723823 0.155488 0.576129 Si\n0.289838 0.638991 0.506075 Si\n0.097710 0.098238 0.030721 Si\n0.008554 0.568538 0.064387 Si\n0.359739 0.648893 0.781535 Si\n0.641372 0.209648 0.768088 Si\n0.715929 0.543831 0.309490 Si\n0.071340 0.135338 0.244112 Si\n0.625791 0.578291 0.499368 Si\n0.034332 0.067280 0.531858 Si\n0.392345 0.658028 0.002702 Si\n0.849647 0.245055 0.106889 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.171906649931871,
"density_atomic": 0.05045099116190164,
"volume": 554.9940517550102,
"volume_molar": 11.936615359397845,
"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -88.57019777,
"energy_per_atom": -3.163221348928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.42219777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.591000Z",
"spacegroup": 1
}
]
}