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=decomposes_to&page=109",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=107",
"results": [
{
"id": "mp-1073850",
"created_at": "2022-09-04T14:41:28.247891Z",
"structure_string": "Mg6 Si6\n1.0\n2.033225 5.514991 0.000000\n-2.033225 5.514991 0.000000\n0.000000 2.835771 10.088016\nMg Si\n6 6\ndirect\n0.821478 0.821478 0.088545 Mg\n0.178522 0.178522 0.911455 Mg\n0.627377 0.627377 0.687644 Mg\n0.372623 0.372623 0.312356 Mg\n0.902780 0.902780 0.758536 Mg\n0.097220 0.097220 0.241464 Mg\n0.690918 0.690918 0.382128 Si\n0.889838 0.889838 0.481496 Si\n0.554104 0.554104 0.082496 Si\n0.445896 0.445896 0.917504 Si\n0.309082 0.309082 0.617872 Si\n0.110162 0.110162 0.518504 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.307208717562852,
"density_atomic": 0.053041431804102535,
"volume": 226.238236635834,
"volume_molar": 11.353654219293176,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -40.96483547,
"energy_per_atom": -3.4137362891666663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.39083547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0201921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.446000Z",
"spacegroup": 12
},
{
"id": "mp-758083",
"created_at": "2022-09-04T14:41:28.249871Z",
"structure_string": "Co8 C8 O28\n1.0\n7.880429 0.000000 0.000000\n0.000000 8.046536 0.000000\n0.000000 2.240652 11.185060\nCo C O\n8 8 28\ndirect\n0.431942 0.796215 0.625847 Co\n0.627304 0.641631 0.882905 Co\n0.068058 0.796215 0.125847 Co\n0.872696 0.641631 0.382905 Co\n0.127304 0.358369 0.617095 Co\n0.931942 0.203785 0.874153 Co\n0.372696 0.358369 0.117095 Co\n0.568058 0.203785 0.374153 Co\n0.913772 0.838713 0.895595 C\n0.586228 0.838713 0.395595 C\n0.121360 0.725641 0.546266 C\n0.378640 0.725641 0.046266 C\n0.621360 0.274359 0.953734 C\n0.878640 0.274359 0.453734 C\n0.413772 0.161287 0.604405 C\n0.086228 0.161287 0.104405 C\n0.999037 0.977549 0.866609 O\n0.809912 0.790594 0.821110 O\n0.500963 0.977549 0.366609 O\n0.201327 0.852951 0.572999 O\n0.468180 0.661720 0.768421 O\n0.968425 0.743255 0.506857 O\n0.563822 0.739989 0.499577 O\n0.690088 0.790594 0.321110 O\n0.298673 0.852951 0.072999 O\n0.203626 0.580820 0.559465 O\n0.703626 0.419180 0.940535 O\n0.063822 0.260011 0.000423 O\n0.031820 0.661720 0.268421 O\n0.531575 0.743255 0.006857 O\n0.468425 0.256745 0.993143 O\n0.968180 0.338280 0.731579 O\n0.936178 0.739989 0.999577 O\n0.296374 0.580820 0.059465 O\n0.796374 0.419180 0.440535 O\n0.701327 0.147049 0.927001 O\n0.309912 0.209406 0.678890 O\n0.436178 0.260011 0.500423 O\n0.031575 0.256745 0.493143 O\n0.531820 0.338280 0.231579 O\n0.798673 0.147049 0.427001 O\n0.499037 0.022451 0.633391 O\n0.190088 0.209406 0.178890 O\n0.000963 0.022451 0.133391 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Co",
"C",
"O"
],
"chemical_system": "C-Co-O",
"density": 2.3776426485707653,
"density_atomic": 0.0620376786966916,
"volume": 709.2463954868523,
"volume_molar": 9.707230970782847,
"formula_full": "Co8 C8 O28",
"formula_reduced": "Co2C2O7",
"formula_anonymous": "A2B2C7",
"energy": -332.46188523,
"energy_per_atom": -7.555951937045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.12188523,
"band_gap": 0.5612999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0002305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.825000Z",
"spacegroup": 14
},
{
"id": "mp-5745",
"created_at": "2022-09-04T14:41:28.261651Z",
"structure_string": "Nb2 C1 S2\n1.0\n1.644980 -2.849189 0.000000\n1.644980 2.849189 0.000000\n0.000000 0.000000 9.329075\nNb C S\n2 1 2\ndirect\n0.666667 0.333333 0.871595 Nb\n0.333333 0.666667 0.128405 Nb\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.305073 S\n0.333333 0.666667 0.694927 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nb",
"C",
"S"
],
"chemical_system": "C-Nb-S",
"density": 4.974194642185185,
"density_atomic": 0.05717676016424622,
"volume": 87.44811678096096,
"volume_molar": 10.5324973690373,
"formula_full": "Nb2 C1 S2",
"formula_reduced": "Nb2CS2",
"formula_anonymous": "AB2C2",
"energy": -42.94949741,
"energy_per_atom": -8.589899482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.94349741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.175000Z",
"spacegroup": 164
},
{
"id": "mp-1094236",
"created_at": "2022-09-04T14:41:28.263494Z",
"structure_string": "Mg4 Sn2\n1.0\n1.645238 5.894837 0.000000\n-1.645238 5.894837 0.000000\n0.000000 1.911589 7.416247\nMg Sn\n4 2\ndirect\n0.999907 0.999907 0.000261 Mg\n0.334293 0.334293 0.332443 Mg\n0.665904 0.665904 0.666868 Mg\n0.278147 0.278147 0.944062 Mg\n0.613801 0.613801 0.272298 Sn\n0.941281 0.941281 0.617402 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 3.8628890551720323,
"density_atomic": 0.04170964912481807,
"volume": 143.85160570506648,
"volume_molar": 14.438243635132155,
"formula_full": "Mg4 Sn2",
"formula_reduced": "Mg2Sn",
"formula_anonymous": "AB2",
"energy": -14.52876848,
"energy_per_atom": -2.421461413333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.52876848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0087744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.764000Z",
"spacegroup": 8
},
{
"id": "mp-662566",
"created_at": "2022-09-04T14:41:28.390256Z",
"structure_string": "Ca16 Al24 S4 O64\n1.0\n9.283503 0.000000 0.000000\n0.000000 13.115671 0.000000\n0.000000 0.000000 13.135612\nCa Al S O\n16 24 4 64\ndirect\n0.200731 0.537278 0.743954 Ca\n0.162511 0.060195 0.249731 Ca\n0.233440 0.743317 0.489954 Ca\n0.700731 0.537278 0.256046 Ca\n0.162511 0.939805 0.750269 Ca\n0.662511 0.060195 0.750269 Ca\n0.733440 0.256683 0.489954 Ca\n0.302034 0.746569 0.060964 Ca\n0.302034 0.253431 0.939036 Ca\n0.700731 0.462722 0.743954 Ca\n0.802034 0.746569 0.939036 Ca\n0.802034 0.253431 0.060964 Ca\n0.662511 0.939805 0.249731 Ca\n0.233440 0.256683 0.510046 Ca\n0.200731 0.462722 0.256046 Ca\n0.733440 0.743317 0.510046 Ca\n0.700613 0.000000 0.500000 Al\n0.455591 0.879467 0.628343 Al\n0.200613 0.000000 0.500000 Al\n0.994407 0.626838 0.121696 Al\n0.478813 0.123587 0.121193 Al\n0.978813 0.876413 0.121193 Al\n0.455591 0.120533 0.371657 Al\n0.228714 0.000000 0.000000 Al\n0.727579 0.500000 0.500000 Al\n0.478813 0.876413 0.878807 Al\n0.978813 0.123587 0.878807 Al\n0.478048 0.369923 0.370970 Al\n0.955591 0.879467 0.371657 Al\n0.955591 0.120533 0.628343 Al\n0.994407 0.373162 0.878304 Al\n0.728714 0.000000 0.000000 Al\n0.978048 0.369923 0.629030 Al\n0.478048 0.630077 0.629030 Al\n0.227579 0.500000 0.500000 Al\n0.494407 0.373162 0.121696 Al\n0.744411 0.500000 0.000000 Al\n0.244411 0.500000 0.000000 Al\n0.978048 0.630077 0.370970 Al\n0.494407 0.626838 0.878304 Al\n0.467937 0.264621 0.734043 S\n0.967937 0.735379 0.734043 S\n0.967937 0.264621 0.265957 S\n0.467937 0.735379 0.265957 S\n0.842140 0.392693 0.956047 O\n0.624629 0.963052 0.892144 O\n0.011858 0.243719 0.591857 O\n0.053959 0.246637 0.902671 O\n0.511858 0.243719 0.408143 O\n0.831387 0.891341 0.036404 O\n0.135169 0.437201 0.598041 O\n0.436310 0.597906 0.754357 O\n0.436310 0.402094 0.245643 O\n0.124629 0.036948 0.892144 O\n0.370386 0.763139 0.349645 O\n0.797139 0.897890 0.444818 O\n0.135169 0.562799 0.401959 O\n0.402126 0.895885 0.756384 O\n0.331387 0.108659 0.036404 O\n0.297139 0.102110 0.444818 O\n0.599210 0.036720 0.392245 O\n0.553959 0.753363 0.902671 O\n0.797139 0.102110 0.555182 O\n0.553959 0.246637 0.097329 O\n0.902126 0.104115 0.756384 O\n0.319678 0.404410 0.435069 O\n0.099210 0.963280 0.392245 O\n0.319678 0.595590 0.564931 O\n0.474039 0.823373 0.191539 O\n0.402126 0.104115 0.243616 O\n0.342140 0.392693 0.043953 O\n0.819678 0.595590 0.435069 O\n0.145821 0.547049 0.104856 O\n0.011858 0.756281 0.408143 O\n0.116868 0.715480 0.694728 O\n0.099210 0.036720 0.607755 O\n0.414789 0.355483 0.790969 O\n0.974039 0.176627 0.191539 O\n0.616868 0.284520 0.694728 O\n0.145821 0.452951 0.895144 O\n0.635169 0.437201 0.401959 O\n0.124629 0.963052 0.107856 O\n0.914789 0.355483 0.209031 O\n0.414789 0.644517 0.209031 O\n0.870386 0.236861 0.349645 O\n0.331387 0.891341 0.963596 O\n0.902126 0.895885 0.243616 O\n0.297139 0.897890 0.555182 O\n0.936310 0.402094 0.754357 O\n0.116868 0.284520 0.305272 O\n0.053959 0.753363 0.097329 O\n0.936310 0.597906 0.245643 O\n0.914789 0.644517 0.790969 O\n0.624629 0.036948 0.107856 O\n0.645821 0.452951 0.104856 O\n0.511858 0.756281 0.591857 O\n0.645821 0.547049 0.895144 O\n0.974039 0.823373 0.808461 O\n0.474039 0.176627 0.808461 O\n0.342140 0.607307 0.956047 O\n0.842140 0.607307 0.043953 O\n0.616868 0.715480 0.305272 O\n0.635169 0.562799 0.598041 O\n0.870386 0.763139 0.650355 O\n0.831387 0.108659 0.963596 O\n0.819678 0.404410 0.564931 O\n0.599210 0.963280 0.607755 O\n0.370386 0.236861 0.650355 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Ca",
"Al",
"S",
"O"
],
"chemical_system": "Al-Ca-O-S",
"density": 2.5343634018590806,
"density_atomic": 0.06752600359666097,
"volume": 1599.3838558119614,
"volume_molar": 8.918254360158496,
"formula_full": "Ca16 Al24 S4 O64",
"formula_reduced": "Ca4Al6SO16",
"formula_anonymous": "AB4C6D16",
"energy": -810.6186756999999,
"energy_per_atom": -7.505728478703703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -766.6506757,
"band_gap": 4.456099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.177000Z",
"spacegroup": 27
},
{
"id": "mp-22246",
"created_at": "2022-09-04T14:41:28.396429Z",
"structure_string": "Eu4 Ti4 O12\n1.0\n2.800299 -2.800565 -0.000001\n2.800352 2.800617 0.000016\n0.000044 0.000047 15.850766\nEu Ti O\n4 4 12\ndirect\n0.500001 0.499999 0.625018 Eu\n0.499998 0.500000 0.875009 Eu\n0.500000 0.500000 0.124967 Eu\n0.499999 0.500000 0.374999 Eu\n0.000000 0.999999 0.999941 Ti\n0.000000 0.000000 0.250028 Ti\n0.000001 0.000001 0.499942 Ti\n0.999999 0.999999 0.750075 Ti\n0.000000 0.000000 0.125023 O\n0.000000 0.000000 0.374999 O\n0.000000 0.000000 0.625017 O\n0.000000 0.000000 0.874984 O\n0.999999 0.500001 0.999966 O\n0.000000 0.500000 0.249999 O\n0.000000 0.499999 0.500017 O\n0.000001 0.500000 0.750017 O\n0.500000 0.000000 0.999966 O\n0.500000 0.000000 0.249999 O\n0.500001 0.000000 0.500016 O\n0.500000 0.000001 0.750017 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Eu",
"Ti",
"O"
],
"chemical_system": "Eu-O-Ti",
"density": 6.620992707067198,
"density_atomic": 0.08044360807094404,
"volume": 248.6213694239298,
"volume_molar": 7.486164413074326,
"formula_full": "Eu4 Ti4 O12",
"formula_reduced": "EuTiO3",
"formula_anonymous": "ABC3",
"energy": -203.09762303,
"energy_per_atom": -10.1548811515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.85362303,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0130401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.822000Z",
"spacegroup": 221
},
{
"id": "mp-759561",
"created_at": "2022-09-04T14:41:28.406050Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.089539 0.000000 0.000000\n0.000000 14.210797 0.000000\n0.000000 0.097401 14.242851\nFe O F\n18 18 18\ndirect\n0.000000 0.986626 0.998766 Fe\n0.000000 0.004471 0.336108 Fe\n0.000000 0.988721 0.662632 Fe\n0.500000 0.856235 0.174570 Fe\n0.500000 0.829843 0.514877 Fe\n0.500000 0.847473 0.829882 Fe\n0.000000 0.661845 0.005674 Fe\n0.000000 0.653834 0.329810 Fe\n0.000000 0.660798 0.657003 Fe\n0.500000 0.511686 0.498190 Fe\n0.500000 0.509969 0.164409 Fe\n0.500000 0.480343 0.834236 Fe\n0.000000 0.326358 0.991163 Fe\n0.000000 0.318701 0.333205 Fe\n0.000000 0.332420 0.676556 Fe\n0.500000 0.185077 0.159991 Fe\n0.500000 0.166388 0.486865 Fe\n0.500000 0.178831 0.830924 Fe\n0.500000 0.938913 0.275374 O\n0.500000 0.938388 0.597419 O\n0.500000 0.933594 0.934524 O\n0.000000 0.897817 0.103282 O\n0.000000 0.896278 0.766839 O\n0.000000 0.765300 0.568166 O\n0.500000 0.601091 0.265096 O\n0.500000 0.594222 0.608140 O\n0.000000 0.566585 0.097142 O\n0.000000 0.566527 0.435818 O\n0.000000 0.438371 0.903675 O\n0.500000 0.399206 0.727037 O\n0.500000 0.270323 0.267922 O\n0.500000 0.268739 0.931762 O\n0.000000 0.236290 0.097561 O\n0.000000 0.234936 0.440088 O\n0.000000 0.227457 0.764369 O\n0.500000 0.064502 0.401076 O\n0.000000 0.891732 0.437265 F\n0.000000 0.767465 0.231012 F\n0.000000 0.762995 0.902494 F\n0.500000 0.730754 0.063540 F\n0.500000 0.727769 0.738546 F\n0.500000 0.733404 0.393961 F\n0.500000 0.607209 0.934132 F\n0.000000 0.568229 0.775555 F\n0.000000 0.436667 0.231769 F\n0.000000 0.428509 0.559257 F\n0.500000 0.401121 0.068908 F\n0.500000 0.400517 0.397548 F\n0.500000 0.266858 0.602260 F\n0.000000 0.104818 0.225278 F\n0.000000 0.105050 0.572269 F\n0.000000 0.099654 0.899875 F\n0.500000 0.065687 0.063395 F\n0.500000 0.063406 0.732791 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.342132594388364,
"density_atomic": 0.086354447804052,
"volume": 625.3296891265184,
"volume_molar": 6.973747054309139,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -386.12033624,
"energy_per_atom": -7.150376597037036,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.83033624,
"band_gap": 0.3581000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 90.0018885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.580000Z",
"spacegroup": 6
},
{
"id": "mp-1209968",
"created_at": "2022-09-04T14:41:28.418437Z",
"structure_string": "Na2 Ho2 Cl8\n1.0\n6.655490 0.000000 0.000000\n1.360826 6.606636 0.000000\n0.276955 0.033422 7.036518\nNa Ho Cl\n2 2 8\ndirect\n0.231453 0.197769 0.535381 Na\n0.768547 0.802231 0.464619 Na\n0.789087 0.299941 0.054921 Ho\n0.210913 0.700059 0.945079 Ho\n0.612413 0.207533 0.364411 Cl\n0.387587 0.792467 0.635589 Cl\n0.096491 0.001692 0.204640 Cl\n0.903509 0.998308 0.795360 Cl\n0.046587 0.502969 0.240003 Cl\n0.953413 0.497031 0.759997 Cl\n0.565075 0.685806 0.118003 Cl\n0.434925 0.314194 0.881997 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Ho",
"Cl"
],
"chemical_system": "Cl-Ho-Na",
"density": 3.5393384148421316,
"density_atomic": 0.038784931461227766,
"volume": 309.39850988253187,
"volume_molar": 15.527011478723818,
"formula_full": "Na2 Ho2 Cl8",
"formula_reduced": "NaHoCl4",
"formula_anonymous": "ABC4",
"energy": -56.84900228000001,
"energy_per_atom": -4.737416856666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.93700228,
"band_gap": 4.8172,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.018000Z",
"spacegroup": 2
},
{
"id": "mp-1045354",
"created_at": "2022-09-04T14:41:28.419952Z",
"structure_string": "Y2 V4 S8\n1.0\n-3.678136 3.678136 5.520236\n3.678136 -3.678136 5.520236\n3.678136 3.678136 -5.520236\nY V S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.250000 0.750000 0.500000 Y\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.672037 0.898412 0.773625 S\n0.101588 0.875214 0.773625 S\n0.101588 0.327963 0.226375 S\n0.077963 0.351588 0.726375 S\n0.625214 0.351588 0.273625 S\n0.648412 0.374786 0.726375 S\n0.124786 0.898412 0.226375 S\n0.648412 0.922037 0.273625 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"V",
"S"
],
"chemical_system": "S-V-Y",
"density": 3.5470153970028426,
"density_atomic": 0.046865670270286576,
"volume": 298.7261233917778,
"volume_molar": 12.849791169674388,
"formula_full": "Y2 V4 S8",
"formula_reduced": "Y(VS2)2",
"formula_anonymous": "AB2C4",
"energy": -102.11573966,
"energy_per_atom": -7.293981404285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.09173966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.311000Z",
"spacegroup": 141
},
{
"id": "mp-1017582",
"created_at": "2022-09-04T14:41:28.423199Z",
"structure_string": "La1 Pt3 C1\n1.0\n4.406794 0.000000 0.000000\n0.000000 4.406794 0.000000\n0.000000 0.000000 4.406794\nLa Pt C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Pt",
"C"
],
"chemical_system": "C-La-Pt",
"density": 14.284264548701186,
"density_atomic": 0.058425408283465805,
"volume": 85.57920512495559,
"volume_molar": 10.30740038782792,
"formula_full": "La1 Pt3 C1",
"formula_reduced": "LaPt3C",
"formula_anonymous": "ABC3",
"energy": -33.46777194,
"energy_per_atom": -6.693554388,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.46777194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0481778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.910000Z",
"spacegroup": 221
},
{
"id": "mp-1343267",
"created_at": "2022-09-04T14:41:28.466579Z",
"structure_string": "Zn4 Cu2 W2 O12\n1.0\n5.121478 0.000000 0.000000\n0.000000 5.048582 0.000000\n0.000000 4.921314 8.540642\nZn Cu W O\n4 2 2 12\ndirect\n0.474837 0.241129 0.763375 Zn\n0.974837 0.758871 0.736625 Zn\n0.525163 0.758871 0.236625 Zn\n0.025163 0.241129 0.263375 Zn\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.195062 0.422421 0.900012 O\n0.695062 0.577579 0.599988 O\n0.804938 0.577579 0.099988 O\n0.304938 0.422421 0.400012 O\n0.312991 0.774220 0.047967 O\n0.812991 0.225780 0.452033 O\n0.687009 0.225780 0.952033 O\n0.187009 0.774220 0.547967 O\n0.113621 0.164097 0.701709 O\n0.613621 0.835903 0.798291 O\n0.386379 0.164097 0.201709 O\n0.886379 0.835903 0.298291 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-O-W-Zn",
"density": 7.131580113132873,
"density_atomic": 0.09056799466500784,
"volume": 220.8285617228894,
"volume_molar": 6.64930341261794,
"formula_full": "Zn4 Cu2 W2 O12",
"formula_reduced": "Zn2CuWO6",
"formula_anonymous": "ABC2D6",
"energy": -132.18542219,
"energy_per_atom": -6.6092711095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.06542219,
"band_gap": 0.1036000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.836000Z",
"spacegroup": 14
},
{
"id": "mp-770782",
"created_at": "2022-09-04T14:41:24.156980Z",
"structure_string": "Li24 V4 B12 O36\n1.0\n16.294714 0.000000 0.000000\n0.000000 6.552863 0.000000\n0.000000 1.791778 6.816622\nLi V B O\n24 4 12 36\ndirect\n0.005290 0.320878 0.065130 Li\n0.445192 0.412859 0.135469 Li\n0.494710 0.820878 0.065130 Li\n0.537276 0.051146 0.305802 Li\n0.054808 0.912859 0.135469 Li\n0.292584 0.365119 0.270535 Li\n0.962724 0.551146 0.305802 Li\n0.706193 0.048121 0.416378 Li\n0.031210 0.169665 0.460600 Li\n0.207416 0.865119 0.270535 Li\n0.793807 0.548121 0.416378 Li\n0.468790 0.669665 0.460600 Li\n0.531210 0.330335 0.539400 Li\n0.206193 0.451879 0.583622 Li\n0.792584 0.134881 0.729465 Li\n0.968790 0.830335 0.539400 Li\n0.293807 0.951879 0.583622 Li\n0.037276 0.448854 0.694198 Li\n0.707416 0.634881 0.729465 Li\n0.945192 0.087141 0.864531 Li\n0.462724 0.948854 0.694198 Li\n0.505290 0.179122 0.934870 Li\n0.554808 0.587141 0.864531 Li\n0.994710 0.679122 0.934870 Li\n0.816756 0.332284 0.077774 V\n0.683244 0.832284 0.077774 V\n0.316756 0.167716 0.922226 V\n0.183244 0.667716 0.922226 V\n0.638493 0.345903 0.082756 B\n0.861507 0.845903 0.082756 B\n0.124818 0.500752 0.277815 B\n0.881401 0.188403 0.430161 B\n0.375182 0.000752 0.277815 B\n0.618599 0.688403 0.430161 B\n0.381401 0.311597 0.569839 B\n0.624818 0.999248 0.722185 B\n0.118599 0.811597 0.569839 B\n0.875182 0.499248 0.722185 B\n0.138493 0.154097 0.917244 B\n0.361507 0.654097 0.917244 B\n0.334607 0.449486 0.997198 O\n0.421559 0.034086 0.107915 O\n0.554873 0.314270 0.105367 O\n0.695529 0.182548 0.122018 O\n0.165393 0.949486 0.997198 O\n0.078441 0.534086 0.107915 O\n0.294480 0.066139 0.242455 O\n0.945127 0.814270 0.105367 O\n0.804471 0.682548 0.122018 O\n0.928272 0.265869 0.262831 O\n0.205520 0.566139 0.242455 O\n0.571728 0.765869 0.262831 O\n0.799039 0.239318 0.401318 O\n0.417357 0.423608 0.399510 O\n0.591733 0.081070 0.540260 O\n0.091733 0.418930 0.459740 O\n0.700961 0.739318 0.401318 O\n0.917357 0.076392 0.600490 O\n0.082643 0.923608 0.399510 O\n0.299039 0.260682 0.598682 O\n0.908267 0.581070 0.540260 O\n0.408267 0.918930 0.459740 O\n0.582643 0.576392 0.600490 O\n0.200961 0.760682 0.598682 O\n0.428272 0.234131 0.737169 O\n0.794480 0.433861 0.757545 O\n0.071728 0.734131 0.737169 O\n0.195529 0.317452 0.877982 O\n0.054873 0.185730 0.894633 O\n0.705520 0.933861 0.757545 O\n0.921559 0.465914 0.892085 O\n0.834607 0.050514 0.002802 O\n0.304471 0.817452 0.877982 O\n0.445127 0.685730 0.894633 O\n0.578441 0.965914 0.892085 O\n0.665393 0.550514 0.002802 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.4549276888964138,
"density_atomic": 0.10441587924322067,
"volume": 727.8586413372025,
"volume_molar": 5.767456830940774,
"formula_full": "Li24 V4 B12 O36",
"formula_reduced": "Li6V(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -535.1873336900001,
"energy_per_atom": -7.041938601184211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.65533369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.825000Z",
"spacegroup": 14
}
]
}