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=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=48",
"results": [
{
"id": "mp-978542",
"created_at": "2022-09-04T14:39:11.651243Z",
"structure_string": "Sm1 Er1 In2\n1.0\n0.000000 3.783218 3.783218\n3.783218 0.000000 3.783218\n3.783218 3.783218 0.000000\nSm Er In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Er",
"In"
],
"chemical_system": "Er-In-Sm",
"density": 8.391212860837145,
"density_atomic": 0.03693566254308995,
"volume": 108.29641935713249,
"volume_molar": 16.304407029316014,
"formula_full": "Sm1 Er1 In2",
"formula_reduced": "SmErIn2",
"formula_anonymous": "ABC2",
"energy": -16.62209947,
"energy_per_atom": -4.1555248675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.62209947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.517000Z",
"spacegroup": 225
},
{
"id": "mp-1210187",
"created_at": "2022-09-04T14:39:08.555917Z",
"structure_string": "Nd8 Ru4 O20\n1.0\n3.987929 0.000000 0.000000\n0.000000 10.652589 0.000000\n0.000000 0.000000 11.547037\nNd Ru O\n8 4 20\ndirect\n0.250000 0.601699 0.230761 Nd\n0.750000 0.398301 0.769239 Nd\n0.750000 0.898301 0.730761 Nd\n0.250000 0.101699 0.269239 Nd\n0.250000 0.632965 0.565676 Nd\n0.750000 0.367035 0.434324 Nd\n0.750000 0.867035 0.065676 Nd\n0.250000 0.132965 0.934324 Nd\n0.250000 0.688527 0.882303 Ru\n0.750000 0.311473 0.117697 Ru\n0.750000 0.811473 0.382303 Ru\n0.250000 0.188527 0.617697 Ru\n0.250000 0.988779 0.095311 O\n0.750000 0.011221 0.904689 O\n0.750000 0.511221 0.595311 O\n0.250000 0.488779 0.404689 O\n0.250000 0.720298 0.044450 O\n0.750000 0.279702 0.955550 O\n0.750000 0.779702 0.544450 O\n0.250000 0.220298 0.455550 O\n0.250000 0.774381 0.729374 O\n0.750000 0.225619 0.270626 O\n0.750000 0.725619 0.229374 O\n0.250000 0.274381 0.770626 O\n0.250000 0.532950 0.800249 O\n0.750000 0.467050 0.199751 O\n0.750000 0.967050 0.300249 O\n0.250000 0.032950 0.699751 O\n0.250000 0.764147 0.384389 O\n0.750000 0.235853 0.615611 O\n0.750000 0.735853 0.884389 O\n0.250000 0.264147 0.115611 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Nd",
"Ru",
"O"
],
"chemical_system": "Nd-O-Ru",
"density": 6.357973481802871,
"density_atomic": 0.0652344239820525,
"volume": 490.5385538286341,
"volume_molar": 9.231538185508974,
"formula_full": "Nd8 Ru4 O20",
"formula_reduced": "Nd2RuO5",
"formula_anonymous": "AB2C5",
"energy": -264.52364375,
"energy_per_atom": -8.2663638671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.78364375,
"band_gap": 0.0182000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9972729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.446000Z",
"spacegroup": 62
},
{
"id": "mp-1037501",
"created_at": "2022-09-04T14:39:08.585989Z",
"structure_string": "Mg30 Nb1 Fe1 O32\n1.0\n8.536983 0.000000 0.000000\n0.000000 8.556472 0.000000\n0.000000 0.000000 8.556472\nMg Nb Fe O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.247778 0.247778 Mg\n0.000000 0.247778 0.752222 Mg\n0.000000 0.752222 0.247778 Mg\n0.000000 0.752222 0.752222 Mg\n0.500000 0.250052 0.250052 Mg\n0.500000 0.250052 0.749948 Mg\n0.500000 0.749948 0.250052 Mg\n0.500000 0.749948 0.749948 Mg\n0.249846 0.000000 0.250882 Mg\n0.249846 0.000000 0.749118 Mg\n0.251557 0.500000 0.248225 Mg\n0.251557 0.500000 0.751775 Mg\n0.750154 0.000000 0.250882 Mg\n0.750154 0.000000 0.749118 Mg\n0.748443 0.500000 0.248225 Mg\n0.748443 0.500000 0.751775 Mg\n0.249846 0.250882 0.000000 Mg\n0.251557 0.248225 0.500000 Mg\n0.249846 0.749118 0.000000 Mg\n0.251557 0.751775 0.500000 Mg\n0.750154 0.250882 0.000000 Mg\n0.748443 0.248225 0.500000 Mg\n0.750154 0.749118 0.000000 Mg\n0.748443 0.751775 0.500000 Mg\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n0.251924 0.000000 0.000000 O\n0.251970 0.000000 0.500000 O\n0.251970 0.500000 0.000000 O\n0.262273 0.500000 0.500000 O\n0.748076 0.000000 0.000000 O\n0.748030 0.000000 0.500000 O\n0.748030 0.500000 0.000000 O\n0.737727 0.500000 0.500000 O\n0.249726 0.250036 0.250036 O\n0.249726 0.250036 0.749964 O\n0.249726 0.749964 0.250036 O\n0.249726 0.749964 0.749964 O\n0.750274 0.250036 0.250036 O\n0.750274 0.250036 0.749964 O\n0.750274 0.749964 0.250036 O\n0.750274 0.749964 0.749964 O\n0.000000 0.000000 0.254698 O\n0.000000 0.000000 0.745302 O\n0.000000 0.500000 0.238599 O\n0.000000 0.500000 0.761401 O\n0.500000 0.000000 0.249707 O\n0.500000 0.000000 0.750293 O\n0.500000 0.500000 0.248733 O\n0.500000 0.500000 0.751267 O\n0.000000 0.254698 0.000000 O\n0.000000 0.238599 0.500000 O\n0.000000 0.745302 0.000000 O\n0.000000 0.761401 0.500000 O\n0.500000 0.249707 0.000000 O\n0.500000 0.248733 0.500000 O\n0.500000 0.750293 0.000000 O\n0.500000 0.751267 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-Nb-O",
"density": 3.6926079520533306,
"density_atomic": 0.1023967305957183,
"volume": 625.0199554972525,
"volume_molar": 5.881184609083422,
"formula_full": "Mg30 Nb1 Fe1 O32",
"formula_reduced": "Mg30NbFeO32",
"formula_anonymous": "ABC30D32",
"energy": -412.44751158,
"energy_per_atom": -6.4444923684375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.20751158,
"band_gap": 0.3181000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.917000Z",
"spacegroup": 123
},
{
"id": "mp-770954",
"created_at": "2022-09-04T14:39:08.626334Z",
"structure_string": "Li4 Nb2 V3 Cr3 O16\n1.0\n3.002132 5.218525 0.000000\n-3.002132 5.218525 0.000000\n0.000000 0.087820 9.683476\nLi Nb V Cr O\n4 2 3 3 16\ndirect\n0.666513 0.666513 0.098906 Li\n0.000548 0.000548 0.007863 Li\n0.001254 0.001254 0.508036 Li\n0.332462 0.332462 0.602271 Li\n0.665872 0.665872 0.506939 Nb\n0.331161 0.331161 0.005426 Nb\n0.828708 0.828708 0.782296 V\n0.171770 0.656855 0.283869 V\n0.656855 0.171770 0.283869 V\n0.340905 0.828753 0.785313 Cr\n0.828753 0.340905 0.785313 Cr\n0.169414 0.169414 0.285288 Cr\n0.335581 0.832473 0.406606 O\n0.519604 0.519604 0.660739 O\n0.667324 0.667324 0.891230 O\n0.999269 0.999269 0.694735 O\n0.999619 0.999619 0.195327 O\n0.832473 0.335581 0.406606 O\n0.516023 0.959142 0.656474 O\n0.959142 0.516023 0.656474 O\n0.166211 0.166211 0.904580 O\n0.832182 0.832182 0.408650 O\n0.040446 0.476588 0.157301 O\n0.476588 0.040446 0.157301 O\n0.332741 0.332741 0.391985 O\n0.170325 0.663880 0.907404 O\n0.479708 0.479708 0.154556 O\n0.663880 0.170325 0.907404 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Nb-O-V",
"density": 4.259924630885123,
"density_atomic": 0.09228246849588818,
"volume": 303.4162442376321,
"volume_molar": 6.525769041676997,
"formula_full": "Li4 Nb2 V3 Cr3 O16",
"formula_reduced": "Li4Nb2V3Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -236.13930603,
"energy_per_atom": -8.43354664392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.05030603,
"band_gap": 1.1347999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.000031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.272000Z",
"spacegroup": 8
},
{
"id": "mp-1191491",
"created_at": "2022-09-04T14:39:08.628871Z",
"structure_string": "La8 Ni2 S14\n1.0\n4.966573 -8.602357 0.000000\n4.966573 8.602357 0.000000\n0.000000 0.000000 7.065825\nLa Ni S\n8 2 14\ndirect\n0.628515 0.849963 0.276290 La\n0.150037 0.778552 0.276290 La\n0.221448 0.371485 0.276290 La\n0.371485 0.150037 0.776290 La\n0.849963 0.221448 0.776290 La\n0.778552 0.628515 0.776290 La\n0.333333 0.666667 0.812631 La\n0.666667 0.333333 0.312631 La\n0.000000 0.000000 0.496030 Ni\n0.000000 0.000000 0.996030 Ni\n0.774128 0.904121 0.662612 S\n0.095879 0.870007 0.662612 S\n0.129993 0.225872 0.662612 S\n0.225872 0.095879 0.162612 S\n0.904121 0.129993 0.162612 S\n0.870007 0.774128 0.162612 S\n0.489899 0.563790 0.033213 S\n0.436210 0.926109 0.033213 S\n0.073891 0.510101 0.033213 S\n0.510101 0.436210 0.533213 S\n0.563790 0.073891 0.533213 S\n0.926109 0.489899 0.533213 S\n0.333333 0.666667 0.428674 S\n0.666667 0.333333 0.928674 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"Ni",
"S"
],
"chemical_system": "La-Ni-S",
"density": 4.6137596767618305,
"density_atomic": 0.039750636204049075,
"volume": 603.7639215836076,
"volume_molar": 15.149797173275363,
"formula_full": "La8 Ni2 S14",
"formula_reduced": "La4NiS7",
"formula_anonymous": "AB4C7",
"energy": -157.64557366,
"energy_per_atom": -6.568565569166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.60357366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0012918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.606000Z",
"spacegroup": 173
},
{
"id": "mp-1022058",
"created_at": "2022-09-04T14:39:08.655048Z",
"structure_string": "Mg12 Cu2 Bi2\n1.0\n5.021314 0.000000 0.000000\n0.000000 6.204715 0.000000\n0.000000 0.000000 11.468683\nMg Cu Bi\n12 2 2\ndirect\n0.000000 0.755692 0.073401 Mg\n0.000000 0.244308 0.073401 Mg\n0.000000 0.000000 0.326441 Mg\n0.500000 0.259292 0.407991 Mg\n0.500000 0.740708 0.407991 Mg\n0.500000 0.000000 0.167781 Mg\n0.000000 0.255692 0.573401 Mg\n0.000000 0.744308 0.573401 Mg\n0.000000 0.500000 0.826441 Mg\n0.500000 0.759292 0.907991 Mg\n0.500000 0.240708 0.907991 Mg\n0.500000 0.500000 0.667781 Mg\n0.000000 0.500000 0.380264 Cu\n0.000000 0.000000 0.880264 Cu\n0.500000 0.500000 0.162730 Bi\n0.500000 0.000000 0.662730 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"Bi"
],
"chemical_system": "Bi-Cu-Mg",
"density": 3.88841619664267,
"density_atomic": 0.0447782602159083,
"volume": 357.31624951153657,
"volume_molar": 13.448804689960966,
"formula_full": "Mg12 Cu2 Bi2",
"formula_reduced": "Mg6CuBi",
"formula_anonymous": "ABC6",
"energy": -35.1382633,
"energy_per_atom": -2.19614145625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.1382633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.492000Z",
"spacegroup": 38
},
{
"id": "mp-1100436",
"created_at": "2022-09-04T14:39:08.676981Z",
"structure_string": "Li1 In1 Si1\n1.0\n0.000000 3.052765 3.052765\n3.052765 0.000000 3.052765\n3.052765 3.052765 0.000000\nLi In Si\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Si\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"In",
"Si"
],
"chemical_system": "In-Li-Si",
"density": 4.373003119401646,
"density_atomic": 0.05272433824008867,
"volume": 56.89971842489559,
"volume_molar": 11.421937118636224,
"formula_full": "Li1 In1 Si1",
"formula_reduced": "LiInSi",
"formula_anonymous": "ABC",
"energy": -9.58250671,
"energy_per_atom": -3.1941689033333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.65350671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.127000Z",
"spacegroup": 216
},
{
"id": "mp-1078671",
"created_at": "2022-09-04T14:39:08.699283Z",
"structure_string": "Sr2 Ca1 W1 O6\n1.0\n-2.917246 2.917246 4.224342\n2.917246 -2.917246 4.224342\n2.917246 2.917246 -4.224342\nSr Ca W O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 W\n0.837938 0.706463 0.544401 O\n0.162062 0.293537 0.455599 O\n0.706463 0.162062 0.868525 O\n0.293537 0.837938 0.131475 O\n0.231405 0.231405 0.000000 O\n0.768595 0.768595 0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-Sr-W",
"density": 5.717742218579051,
"density_atomic": 0.06954002323634216,
"volume": 143.80208022096147,
"volume_molar": 8.659963686714418,
"formula_full": "Sr2 Ca1 W1 O6",
"formula_reduced": "Sr2CaWO6",
"formula_anonymous": "ABC2D6",
"energy": -78.31987633,
"energy_per_atom": -7.831987633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.75987633,
"band_gap": 3.4605,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.307000Z",
"spacegroup": 87
},
{
"id": "mp-19185",
"created_at": "2022-09-04T14:39:08.758622Z",
"structure_string": "Mn6 B4 O12\n1.0\n4.693329 0.000006 0.000001\n0.000007 5.755211 0.000000\n0.000001 0.000000 8.818009\nMn B O\n6 4 12\ndirect\n0.000001 0.000000 0.000025 Mn\n0.499998 0.999996 0.687830 Mn\n0.000000 0.500001 0.188079 Mn\n0.500001 0.500000 0.499982 Mn\n0.000000 0.500001 0.812129 Mn\n0.500000 0.000000 0.311904 Mn\n0.038319 0.243141 0.500023 B\n0.461686 0.743139 0.999984 B\n0.961681 0.756859 0.500022 B\n0.538314 0.256861 0.999984 B\n0.253202 0.318106 0.000022 O\n0.753209 0.181899 0.499981 O\n0.246790 0.818101 0.499980 O\n0.746799 0.681894 0.000022 O\n0.311534 0.787812 0.134559 O\n0.811530 0.712191 0.365455 O\n0.311632 0.787701 0.865445 O\n0.688368 0.212299 0.865446 O\n0.811635 0.712292 0.634557 O\n0.188366 0.287708 0.634557 O\n0.688466 0.212188 0.134559 O\n0.188470 0.287809 0.365455 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"B",
"O"
],
"chemical_system": "B-Mn-O",
"density": 3.9380482219160173,
"density_atomic": 0.09236552294609292,
"volume": 238.18411132517284,
"volume_molar": 6.519901114525913,
"formula_full": "Mn6 B4 O12",
"formula_reduced": "Mn3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy": -194.66110063,
"energy_per_atom": -8.848231846818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.40910063,
"band_gap": 2.0333,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.516000Z",
"spacegroup": 58
},
{
"id": "mp-1097578",
"created_at": "2022-09-04T14:39:12.270356Z",
"structure_string": "Y2 Be1 Ir1\n1.0\n-5.099106 5.852532 8.281605\n5.099106 -5.852532 8.281605\n5.099106 5.852532 -8.281605\nY Be Ir\n2 1 1\ndirect\n0.000000 0.260528 0.260528 Y\n0.000000 0.739472 0.739472 Y\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Be",
"Ir"
],
"chemical_system": "Be-Ir-Y",
"density": 0.6366823497683651,
"density_atomic": 0.004046202837864505,
"volume": 988.5811859375567,
"volume_molar": 148.83437636009248,
"formula_full": "Y2 Be1 Ir1",
"formula_reduced": "Y2BeIr",
"formula_anonymous": "ABC2",
"energy": -16.01246685,
"energy_per_atom": -4.0031167125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.01246685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8660415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.509000Z",
"spacegroup": 71
},
{
"id": "mp-1192291",
"created_at": "2022-09-04T14:39:08.578274Z",
"structure_string": "Gd4 B16 Ru4\n1.0\n3.578138 0.000000 0.000000\n0.000000 5.983704 0.000000\n0.000000 0.000000 11.571416\nGd B Ru\n4 16 4\ndirect\n0.000000 0.629718 0.350364 Gd\n0.000000 0.370282 0.649636 Gd\n0.000000 0.129718 0.149636 Gd\n0.000000 0.870282 0.850364 Gd\n0.500000 0.789080 0.185107 B\n0.500000 0.210920 0.814893 B\n0.500000 0.289080 0.314893 B\n0.500000 0.710920 0.685107 B\n0.500000 0.862961 0.030671 B\n0.500000 0.137039 0.969329 B\n0.500000 0.362961 0.469329 B\n0.500000 0.637039 0.530671 B\n0.500000 0.888888 0.453495 B\n0.500000 0.111112 0.546505 B\n0.500000 0.388888 0.046505 B\n0.500000 0.611112 0.953495 B\n0.500000 0.978122 0.308845 B\n0.500000 0.021878 0.691155 B\n0.500000 0.478122 0.191155 B\n0.500000 0.521878 0.808845 B\n0.000000 0.640311 0.092286 Ru\n0.000000 0.359689 0.907714 Ru\n0.000000 0.140311 0.407714 Ru\n0.000000 0.859689 0.592286 Ru\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"B",
"Ru"
],
"chemical_system": "B-Gd-Ru",
"density": 8.084904399420072,
"density_atomic": 0.09687183949266484,
"volume": 247.75001822709567,
"volume_molar": 6.216606179400566,
"formula_full": "Gd4 B16 Ru4",
"formula_reduced": "GdB4Ru",
"formula_anonymous": "ABC4",
"energy": -214.89329858,
"energy_per_atom": -8.953887440833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.89329858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.7802081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.936000Z",
"spacegroup": 55
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
}
]
}