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_theoretical&page=12176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12174",
"results": [
{
"id": "mp-1516734",
"created_at": "2022-09-04T14:44:28.754059Z",
"structure_string": "Ba4 Eu4 Sn4 W4 O24\n1.0\n8.632347 0.000000 0.000000\n0.000000 8.673374 0.000000\n0.000000 0.000000 8.582077\nBa Eu Sn W O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Eu\n0.500000 -0.000000 0.500000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.000000 0.500000 -0.000000 Eu\n0.761658 0.732728 0.751769 Sn\n0.238342 0.267272 0.751769 Sn\n0.238342 0.732728 0.248231 Sn\n0.761658 0.267272 0.248231 Sn\n0.246531 0.260982 0.246632 W\n0.753469 0.739018 0.246632 W\n0.753469 0.260982 0.753368 W\n0.246531 0.739018 0.753368 W\n0.016593 0.234829 0.289775 O\n0.983407 0.765171 0.289775 O\n0.983407 0.234829 0.710225 O\n0.016593 0.765171 0.710225 O\n0.264827 0.047645 0.198042 O\n0.264827 0.952355 0.801958 O\n0.735173 0.952355 0.198042 O\n0.735173 0.047645 0.801958 O\n0.194624 0.305517 0.025397 O\n0.805376 0.305517 0.974603 O\n0.194624 0.694483 0.974603 O\n0.805376 0.694483 0.025397 O\n0.456634 0.313078 0.202348 O\n0.543366 0.686922 0.202348 O\n0.543366 0.313078 0.797652 O\n0.456634 0.686922 0.797652 O\n0.208849 0.487772 0.303398 O\n0.208849 0.512228 0.696602 O\n0.791151 0.512228 0.303398 O\n0.791151 0.487772 0.696602 O\n0.299007 0.217200 0.463814 O\n0.700993 0.217200 0.536186 O\n0.299007 0.782800 0.536186 O\n0.700993 0.782800 0.463814 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Sn",
"W",
"O"
],
"chemical_system": "Ba-Eu-O-Sn-W",
"density": 7.110260375493494,
"density_atomic": 0.062251614751203714,
"volume": 642.553613426173,
"volume_molar": 9.6738707647476,
"formula_full": "Ba4 Eu4 Sn4 W4 O24",
"formula_reduced": "BaEuSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -336.13364324,
"energy_per_atom": -8.403341081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.89364324,
"band_gap": 0.0630999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.505000Z",
"spacegroup": 16
},
{
"id": "mp-1187742",
"created_at": "2022-09-04T14:44:28.756499Z",
"structure_string": "Tl1 In3\n1.0\n-2.452853 2.452853 4.674811\n2.452853 -2.452853 4.674811\n2.452853 2.452853 -4.674811\nTl In\n1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"In"
],
"chemical_system": "In-Tl",
"density": 8.100757373317277,
"density_atomic": 0.035554362782254906,
"volume": 112.50377413588157,
"volume_molar": 16.937839096938156,
"formula_full": "Tl1 In3",
"formula_reduced": "TlIn3",
"formula_anonymous": "AB3",
"energy": -10.47325287,
"energy_per_atom": -2.6183132175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.47325287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.704000Z",
"spacegroup": 139
},
{
"id": "mp-531600",
"created_at": "2022-09-04T14:44:28.757146Z",
"structure_string": "Na24 B40 Se72\n1.0\n10.889342 10.878650 0.000000\n-10.889342 10.878650 0.000000\n0.000000 10.837429 14.063649\nNa B Se\n24 40 72\ndirect\n0.665720 0.334280 0.250000 Na\n0.414536 0.164175 0.752117 Na\n0.164175 0.414536 0.252117 Na\n0.914907 0.085093 0.750000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.826752 0.250233 0.500738 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.672582 0.750854 0.499173 Na\n0.085093 0.914907 0.250000 Na\n0.749767 0.173248 0.999262 Na\n0.750854 0.672582 0.999173 Na\n0.835825 0.585464 0.747883 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.585464 0.835825 0.247883 Na\n0.334280 0.665720 0.750000 Na\n0.327418 0.249146 0.500827 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.173248 0.749767 0.499262 Na\n0.249146 0.327418 0.000827 Na\n0.250233 0.826752 0.000738 Na\n0.897702 0.473287 0.249318 B\n0.791316 0.540233 0.419149 B\n0.666412 0.374530 0.415917 B\n0.646103 0.027144 0.750918 B\n0.709302 0.959906 0.581196 B\n0.397138 0.276296 0.249645 B\n0.581756 0.125995 0.583785 B\n0.165869 0.208869 0.415859 B\n0.625470 0.333588 0.084083 B\n0.526713 0.102298 0.250682 B\n0.208869 0.165869 0.915859 B\n0.276296 0.397138 0.749645 B\n0.125995 0.581756 0.083785 B\n0.027144 0.646103 0.250918 B\n0.708915 0.918721 0.916932 B\n0.776515 0.854179 0.750019 B\n0.918721 0.708915 0.416932 B\n0.459767 0.208684 0.080851 B\n0.145821 0.223485 0.749981 B\n0.040094 0.290698 0.918804 B\n0.959906 0.709302 0.081196 B\n0.854179 0.776515 0.250019 B\n0.540233 0.791316 0.919149 B\n0.081279 0.291085 0.583068 B\n0.223485 0.145821 0.249981 B\n0.291085 0.081279 0.083068 B\n0.972856 0.353897 0.749082 B\n0.874005 0.418244 0.916215 B\n0.723704 0.602862 0.250355 B\n0.791131 0.834131 0.084141 B\n0.473287 0.897702 0.749318 B\n0.374530 0.666412 0.915917 B\n0.834131 0.791131 0.584141 B\n0.418244 0.874005 0.416215 B\n0.602862 0.723704 0.750355 B\n0.290698 0.040094 0.418804 B\n0.353897 0.972856 0.249082 B\n0.333588 0.625470 0.584083 B\n0.208684 0.459767 0.580851 B\n0.102298 0.526713 0.750682 B\n0.922110 0.512341 0.338380 Se\n0.793830 0.341661 0.333350 Se\n0.681934 0.413898 0.507645 Se\n0.613450 0.475771 0.331131 Se\n0.759246 0.987979 0.662187 Se\n0.421578 0.148504 0.338439 Se\n0.626264 0.158777 0.666792 Se\n0.688630 0.086341 0.492479 Se\n0.293305 0.323925 0.333881 Se\n0.181316 0.078069 0.507416 Se\n0.547164 0.250458 0.499412 Se\n0.749542 0.452836 0.000588 Se\n0.658339 0.206170 0.166650 Se\n0.444001 0.025018 0.668314 Se\n0.323925 0.293305 0.833881 Se\n0.113179 0.192194 0.330789 Se\n0.158777 0.626264 0.166792 Se\n0.056470 0.692529 0.332113 Se\n0.824084 0.873848 0.834412 Se\n0.749958 0.953379 0.001026 Se\n0.953379 0.749958 0.501026 Se\n0.524229 0.386550 0.168869 Se\n0.586102 0.318066 0.992355 Se\n0.487659 0.077890 0.161620 Se\n0.192194 0.113179 0.830789 Se\n0.258927 0.351170 0.661534 Se\n0.025018 0.444001 0.168314 Se\n0.086341 0.688630 0.992479 Se\n0.078069 0.181316 0.007416 Se\n0.148504 0.421578 0.838439 Se\n0.987979 0.759246 0.162187 Se\n0.692529 0.056470 0.832113 Se\n0.812041 0.578041 0.508098 Se\n0.873848 0.824084 0.334412 Se\n0.578041 0.812041 0.008098 Se\n0.648830 0.741073 0.838466 Se\n0.351170 0.258927 0.161534 Se\n0.421959 0.187959 0.991902 Se\n0.126152 0.175916 0.665588 Se\n0.187959 0.421959 0.491902 Se\n0.307471 0.943530 0.167887 Se\n0.012021 0.240754 0.837813 Se\n0.851496 0.578422 0.161561 Se\n0.921931 0.818684 0.992584 Se\n0.913659 0.311370 0.007521 Se\n0.974982 0.555999 0.831686 Se\n0.741073 0.648830 0.338466 Se\n0.807806 0.886821 0.169211 Se\n0.512341 0.922110 0.838380 Se\n0.413898 0.681934 0.007645 Se\n0.475771 0.613450 0.831131 Se\n0.046621 0.250042 0.498974 Se\n0.250042 0.046621 0.998974 Se\n0.175916 0.126152 0.165588 Se\n0.943530 0.307471 0.667887 Se\n0.841223 0.373736 0.833208 Se\n0.886821 0.807806 0.669211 Se\n0.676075 0.706695 0.166119 Se\n0.555999 0.974982 0.331686 Se\n0.341661 0.793830 0.833350 Se\n0.250458 0.547164 0.999412 Se\n0.452836 0.749542 0.500588 Se\n0.818684 0.921931 0.492584 Se\n0.706695 0.676075 0.666119 Se\n0.311370 0.913659 0.507521 Se\n0.373736 0.841223 0.333208 Se\n0.578422 0.851496 0.661561 Se\n0.240754 0.012021 0.337813 Se\n0.386550 0.524229 0.668869 Se\n0.318066 0.586102 0.492355 Se\n0.206170 0.658339 0.666650 Se\n0.077890 0.487659 0.661620 Se\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Na",
"B",
"Se"
],
"chemical_system": "B-Na-Se",
"density": 3.3237292266412997,
"density_atomic": 0.0408163581172788,
"volume": 3331.997421456058,
"volume_molar": 14.754233444092224,
"formula_full": "Na24 B40 Se72",
"formula_reduced": "Na3B5Se9",
"formula_anonymous": "A3B5C9",
"energy": -647.34654174,
"energy_per_atom": -4.7599010422058825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -613.36254174,
"band_gap": 2.7845000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.715000Z",
"spacegroup": 142
},
{
"id": "mp-760367",
"created_at": "2022-09-04T14:44:28.758896Z",
"structure_string": "V2 O2 F6\n1.0\n2.365918 6.657394 0.000000\n-2.365918 6.657394 0.000000\n0.000000 1.565355 4.379651\nV O F\n2 2 6\ndirect\n0.974721 0.393714 0.790185 V\n0.606286 0.025279 0.209815 V\n0.836933 0.768337 0.475203 O\n0.231663 0.163067 0.524797 O\n0.639564 0.550991 0.718483 F\n0.632735 0.784554 0.074661 F\n0.849616 0.982416 0.884001 F\n0.449009 0.360436 0.281517 F\n0.215446 0.367265 0.925339 F\n0.017584 0.150384 0.115999 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.983345170531265,
"density_atomic": 0.07248139632912194,
"volume": 137.96643699567014,
"volume_molar": 8.308533037435971,
"formula_full": "V2 O2 F6",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy": -66.13691194,
"energy_per_atom": -6.613691194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.59091194,
"band_gap": 2.6463,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.117000Z",
"spacegroup": 5
},
{
"id": "mp-1023483",
"created_at": "2022-09-04T14:44:28.759899Z",
"structure_string": "Mg12 Al2 Zn2\n1.0\n4.954089 0.000000 0.000000\n0.000000 6.268918 0.000000\n0.000000 0.000000 10.701690\nMg Al Zn\n12 2 2\ndirect\n0.000000 0.249911 0.583645 Mg\n0.000000 0.750089 0.583645 Mg\n0.500000 0.249366 0.414052 Mg\n0.500000 0.750634 0.414052 Mg\n0.500000 0.000000 0.669025 Mg\n0.500000 0.000000 0.169635 Mg\n0.000000 0.749911 0.083645 Mg\n0.000000 0.250089 0.083645 Mg\n0.500000 0.749366 0.914052 Mg\n0.500000 0.250634 0.914052 Mg\n0.500000 0.500000 0.169025 Mg\n0.500000 0.500000 0.669635 Mg\n0.000000 0.000000 0.833034 Al\n0.000000 0.500000 0.333034 Al\n0.000000 0.000000 0.332917 Zn\n0.000000 0.500000 0.832917 Zn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Zn"
],
"chemical_system": "Al-Mg-Zn",
"density": 2.380397773486418,
"density_atomic": 0.048140569393136975,
"volume": 332.360007405334,
"volume_molar": 12.509492172434774,
"formula_full": "Mg12 Al2 Zn2",
"formula_reduced": "Mg6AlZn",
"formula_anonymous": "ABC6",
"energy": -29.04157266,
"energy_per_atom": -1.81509829125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.04157266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.920000Z",
"spacegroup": 38
},
{
"id": "mp-755840",
"created_at": "2022-09-04T14:44:28.762612Z",
"structure_string": "Nb4 Sb2 O12\n1.0\n2.521217 8.586402 0.000000\n-2.521217 8.586402 0.000000\n0.000000 0.120254 5.627478\nNb Sb O\n4 2 12\ndirect\n0.917791 0.428294 0.828603 Nb\n0.428294 0.917791 0.328603 Nb\n0.571706 0.082209 0.671397 Nb\n0.082209 0.571706 0.171397 Nb\n0.193351 0.806649 0.750000 Sb\n0.806649 0.193351 0.250000 Sb\n0.844558 0.715867 0.848940 O\n0.715867 0.844558 0.348940 O\n0.680673 0.596102 0.571034 O\n0.596102 0.680673 0.071034 O\n0.986237 0.147335 0.919382 O\n0.147335 0.986237 0.419382 O\n0.852665 0.013763 0.580618 O\n0.013763 0.852665 0.080618 O\n0.403898 0.319327 0.928966 O\n0.319327 0.403898 0.428966 O\n0.284133 0.155442 0.651060 O\n0.155442 0.284133 0.151060 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nb",
"Sb",
"O"
],
"chemical_system": "Nb-O-Sb",
"density": 5.500875530066192,
"density_atomic": 0.07387666114296641,
"volume": 243.64934366980023,
"volume_molar": 8.151614687006399,
"formula_full": "Nb4 Sb2 O12",
"formula_reduced": "Nb2SbO6",
"formula_anonymous": "AB2C6",
"energy": -155.3964983,
"energy_per_atom": -8.633138794444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.1524983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.803000Z",
"spacegroup": 15
},
{
"id": "mp-758070",
"created_at": "2022-09-04T14:44:28.765644Z",
"structure_string": "Li1 Cu2 P1 O4\n1.0\n-2.198618 2.198618 4.547616\n2.198618 -2.198618 4.547616\n2.198618 2.198618 -4.547616\nLi Cu P O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 P\n0.803897 0.389750 0.000000 O\n0.389750 0.803897 0.000000 O\n0.196103 0.196103 0.585853 O\n0.610250 0.610250 0.414147 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.324635575939103,
"density_atomic": 0.09098015061567798,
"volume": 87.93126792891258,
"volume_molar": 6.6191809084148145,
"formula_full": "Li1 Cu2 P1 O4",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy": -49.97456569,
"energy_per_atom": -6.24682071125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.22656569,
"band_gap": 0.3198999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.348000Z",
"spacegroup": 121
},
{
"id": "mp-39208",
"created_at": "2022-09-04T14:44:28.766993Z",
"structure_string": "Ba4 La4 Ti4 Cr4 O24\n1.0\n3.984009 0.000000 0.000000\n0.000000 5.657296 0.000000\n0.000000 0.000000 22.441847\nBa La Ti Cr O\n4 4 4 4 24\ndirect\n0.000000 0.750000 0.808097 Ba\n0.000000 0.250000 0.935977 Ba\n0.000000 0.750000 0.064023 Ba\n0.000000 0.250000 0.191903 Ba\n0.000000 0.750000 0.319467 La\n0.000000 0.750000 0.563350 La\n0.000000 0.250000 0.436650 La\n0.000000 0.250000 0.680533 La\n0.500000 0.750000 0.935949 Ti\n0.500000 0.750000 0.192933 Ti\n0.500000 0.250000 0.064051 Ti\n0.500000 0.250000 0.807067 Ti\n0.500000 0.750000 0.439132 Cr\n0.500000 0.250000 0.315792 Cr\n0.500000 0.250000 0.560868 Cr\n0.500000 0.750000 0.684208 Cr\n0.500000 0.500652 0.871936 O\n0.500000 0.000000 0.000000 O\n0.500000 0.499348 0.128064 O\n0.500000 0.500368 0.377254 O\n0.500000 0.985711 0.256203 O\n0.500000 0.000000 0.500000 O\n0.500000 0.499632 0.622746 O\n0.500000 0.014289 0.743797 O\n0.500000 0.999348 0.871936 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000652 0.128064 O\n0.500000 0.514289 0.256203 O\n0.500000 0.999632 0.377254 O\n0.500000 0.000368 0.622746 O\n0.500000 0.500000 0.500000 O\n0.500000 0.485711 0.743797 O\n0.000000 0.750000 0.936281 O\n0.000000 0.250000 0.063719 O\n0.000000 0.750000 0.195214 O\n0.000000 0.250000 0.323347 O\n0.000000 0.750000 0.435914 O\n0.000000 0.250000 0.564086 O\n0.000000 0.750000 0.676653 O\n0.000000 0.250000 0.804786 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-La-O-Ti",
"density": 6.199374773859104,
"density_atomic": 0.07908100518014392,
"volume": 505.81046496413796,
"volume_molar": 7.6151545447377185,
"formula_full": "Ba4 La4 Ti4 Cr4 O24",
"formula_reduced": "BaLaTiCrO6",
"formula_anonymous": "ABCDE6",
"energy": -348.26067325,
"energy_per_atom": -8.706516831250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.77667325,
"band_gap": 1.2249999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9988121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.890000Z",
"spacegroup": 51
},
{
"id": "mp-1026640",
"created_at": "2022-09-04T14:44:28.770830Z",
"structure_string": "Rb1 Sr1 Mg14\n1.0\n6.767227 0.053081 0.000000\n-3.337644 5.780969 0.000000\n0.000000 0.000000 10.911010\nRb Sr Mg\n1 1 14\ndirect\n0.166703 0.333351 0.125000 Rb\n0.172712 0.836355 0.125000 Sr\n0.163111 0.331555 0.625000 Mg\n0.162674 0.831337 0.625000 Mg\n0.664793 0.335328 0.125000 Mg\n0.669558 0.333982 0.625000 Mg\n0.664793 0.829465 0.125000 Mg\n0.669558 0.835575 0.625000 Mg\n0.346003 0.168748 0.399512 Mg\n0.346003 0.168748 0.850488 Mg\n0.346003 0.677256 0.399512 Mg\n0.346003 0.677256 0.850488 Mg\n0.817096 0.158548 0.387391 Mg\n0.817096 0.158548 0.862609 Mg\n0.823946 0.661974 0.381889 Mg\n0.823946 0.661974 0.868111 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Sr",
"Mg"
],
"chemical_system": "Mg-Rb-Sr",
"density": 1.9880650957198442,
"density_atomic": 0.0373148173865641,
"volume": 428.78408955475953,
"volume_molar": 16.13873839342005,
"formula_full": "Rb1 Sr1 Mg14",
"formula_reduced": "RbSrMg14",
"formula_anonymous": "ABC14",
"energy": -22.67250427,
"energy_per_atom": -1.417031516875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.67250427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.073000Z",
"spacegroup": 38
},
{
"id": "mp-1215927",
"created_at": "2022-09-04T14:44:28.815539Z",
"structure_string": "Y1 Er1 Sn2 Pd4\n1.0\n7.932281 -2.404350 0.000000\n7.932281 2.404350 0.000000\n7.203500 0.000000 4.100192\nY Er Sn Pd\n1 1 2 4\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Er\n0.250037 0.250037 0.250037 Sn\n0.749963 0.749963 0.749963 Sn\n0.625508 0.625508 0.625508 Pd\n0.124696 0.124696 0.124696 Pd\n0.875304 0.875304 0.875304 Pd\n0.374492 0.374492 0.374492 Pd\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Y",
"Er",
"Sn",
"Pd"
],
"chemical_system": "Er-Pd-Sn-Y",
"density": 9.760223968368965,
"density_atomic": 0.05115169375350829,
"volume": 156.39755818352177,
"volume_molar": 11.773101373768226,
"formula_full": "Y1 Er1 Sn2 Pd4",
"formula_reduced": "YEr(SnPd2)2",
"formula_anonymous": "ABC2D4",
"energy": -46.81531429,
"energy_per_atom": -5.85191428625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.81531429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.660000Z",
"spacegroup": 166
},
{
"id": "mp-755796",
"created_at": "2022-09-04T14:44:28.841281Z",
"structure_string": "Li4 Fe2 S4\n1.0\n8.388999 0.000000 0.000000\n0.000000 3.375658 0.000000\n0.000000 1.959811 5.891482\nLi Fe S\n4 2 4\ndirect\n0.151531 0.691583 0.542245 Li\n0.651531 0.308417 0.957755 Li\n0.348469 0.691583 0.042245 Li\n0.848469 0.308417 0.457755 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.898520 0.631183 0.761877 S\n0.601480 0.631183 0.261877 S\n0.398520 0.368817 0.738123 S\n0.101480 0.368817 0.238123 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.6645694389929813,
"density_atomic": 0.05993863687351152,
"volume": 166.83729429988534,
"volume_molar": 10.047176702914552,
"formula_full": "Li4 Fe2 S4",
"formula_reduced": "Li2FeS2",
"formula_anonymous": "AB2C2",
"energy": -50.58900053000001,
"energy_per_atom": -5.058900053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.57700053000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9933268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.532000Z",
"spacegroup": 14
},
{
"id": "mp-675800",
"created_at": "2022-09-04T14:44:28.847664Z",
"structure_string": "Li10 Ti2 P6\n1.0\n2.940540 6.530766 0.000000\n-2.940540 6.530766 0.000000\n0.000000 2.593761 7.818293\nLi Ti P\n10 2 6\ndirect\n0.428541 0.914905 0.903831 Li\n0.085095 0.571459 0.596169 Li\n0.417198 0.926089 0.424615 Li\n0.914905 0.428541 0.403831 Li\n0.733594 0.266406 0.250000 Li\n0.073911 0.582802 0.075385 Li\n0.571459 0.085095 0.096169 Li\n0.926089 0.417198 0.924615 Li\n0.266406 0.733594 0.750000 Li\n0.582802 0.073911 0.575385 Li\n0.766717 0.233283 0.750000 Ti\n0.233283 0.766717 0.250000 Ti\n0.000000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.624486 0.683263 0.173525 P\n0.375514 0.316737 0.826475 P\n0.683263 0.624486 0.673525 P\n0.316737 0.375514 0.326475 P\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Ti",
"P"
],
"chemical_system": "Li-P-Ti",
"density": 1.9409146886176298,
"density_atomic": 0.05994312121913084,
"volume": 300.28466375980605,
"volume_molar": 10.046425073504572,
"formula_full": "Li10 Ti2 P6",
"formula_reduced": "Li5TiP3",
"formula_anonymous": "AB3C5",
"energy": -80.98759268,
"energy_per_atom": -4.4993107044444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.98759268,
"band_gap": 0.5897999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.154000Z",
"spacegroup": 15
}
]
}