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=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=6",
"results": [
{
"id": "mp-1111679",
"created_at": "2022-09-04T14:39:07.147126Z",
"structure_string": "K2 Y1 In1 Cl6\n1.0\n0.000000 5.673103 5.673103\n5.673103 0.000000 5.673103\n5.673103 5.673103 0.000000\nK Y In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.767477 0.232523 0.232523 Cl\n0.232523 0.232523 0.767477 Cl\n0.232523 0.767477 0.767477 Cl\n0.232523 0.767477 0.232523 Cl\n0.767477 0.232523 0.767477 Cl\n0.767477 0.767477 0.232523 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Y",
"In",
"Cl"
],
"chemical_system": "Cl-In-K-Y",
"density": 2.249287493672793,
"density_atomic": 0.02738470068650388,
"volume": 365.16740184523337,
"volume_molar": 21.99089494875479,
"formula_full": "K2 Y1 In1 Cl6",
"formula_reduced": "K2YInCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.28721813,
"energy_per_atom": -4.428721813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.60321813,
"band_gap": 3.1685000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.876000Z",
"spacegroup": 225
},
{
"id": "mp-1233033",
"created_at": "2022-09-04T14:39:07.153212Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"P",
"Br",
"O"
],
"chemical_system": "Br-Ca-O-P",
"density": 2.4625750595181914,
"density_atomic": 0.026240693730470086,
"volume": 800.2837202286038,
"volume_molar": 22.949624815014822,
"formula_full": "Ca1 P4 Br12 O4",
"formula_reduced": "CaP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -92.44118286,
"energy_per_atom": -4.401961088571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.28518286,
"band_gap": 2.1948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.030000Z",
"spacegroup": 6
},
{
"id": "mp-1044866",
"created_at": "2022-09-04T14:39:07.234592Z",
"structure_string": "Zn6 Sb12 O24\n1.0\n5.979838 0.000000 0.000000\n-2.320701 5.581634 0.000000\n-1.723721 -1.712493 21.019066\nZn Sb O\n6 12 24\ndirect\n0.876966 0.173223 0.937450 Zn\n0.509473 0.511784 0.584438 Zn\n0.456255 0.474570 0.030105 Zn\n0.179303 0.780350 0.302448 Zn\n0.794496 0.179248 0.715967 Zn\n0.422575 0.462303 0.368508 Zn\n0.803910 0.640701 0.834842 Sb\n0.307479 0.702305 0.907320 Sb\n0.468058 0.949419 0.457032 Sb\n0.341268 0.146339 0.817803 Sb\n0.116546 0.776454 0.690781 Sb\n0.922246 0.088748 0.570330 Sb\n0.230802 0.215809 0.213770 Sb\n0.972152 0.513478 0.456505 Sb\n0.581535 0.800300 0.177877 Sb\n0.848029 0.168184 0.324296 Sb\n0.834926 0.315375 0.094488 Sb\n0.123438 0.892639 0.060527 Sb\n0.730318 0.310622 0.867540 O\n0.448661 0.491619 0.800588 O\n0.663852 0.821192 0.920480 O\n0.240798 0.402756 0.951093 O\n0.470707 0.007028 0.749141 O\n0.357394 0.649789 0.504660 O\n0.923738 0.533903 0.750357 O\n0.248491 0.901733 0.978123 O\n0.270875 0.214671 0.599754 O\n0.132037 0.793975 0.405520 O\n0.038420 0.030904 0.739493 O\n0.809669 0.776637 0.614253 O\n0.096879 0.306899 0.403511 O\n0.195551 0.110522 0.303417 O\n0.586348 0.816080 0.386505 O\n0.803076 0.266051 0.627076 O\n0.909887 0.105611 0.031877 O\n0.050070 0.447963 0.274809 O\n0.694884 0.361829 0.379083 O\n0.366658 0.931906 0.218753 O\n0.819282 0.536984 0.028889 O\n0.521592 0.523912 0.233090 O\n0.470759 0.212775 0.088177 O\n0.360601 0.653412 0.099326 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.296140788868883,
"density_atomic": 0.05986667008590282,
"volume": 701.5589799755708,
"volume_molar": 10.059254592511687,
"formula_full": "Zn6 Sb12 O24",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -243.92631052,
"energy_per_atom": -5.807769298095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.43831052,
"band_gap": 1.7187,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.611000Z",
"spacegroup": 1
},
{
"id": "mp-1219439",
"created_at": "2022-09-04T14:39:07.147862Z",
"structure_string": "Sc12 Fe8 Si24\n1.0\n5.070517 0.000000 0.000000\n2.535258 9.216206 0.000000\n0.000000 0.000000 14.428049\nSc Fe Si\n12 8 24\ndirect\n0.534627 0.930747 0.822778 Sc\n0.465373 0.069253 0.177222 Sc\n0.965373 0.069253 0.322778 Sc\n0.034627 0.930747 0.677222 Sc\n0.789201 0.421598 0.819226 Sc\n0.210799 0.578402 0.180774 Sc\n0.710799 0.578402 0.319226 Sc\n0.289201 0.421598 0.680774 Sc\n0.875228 0.249544 0.590048 Sc\n0.124772 0.750456 0.409952 Sc\n0.624772 0.750456 0.090048 Sc\n0.375228 0.249544 0.909952 Sc\n0.955693 0.088614 0.878541 Fe\n0.044307 0.911386 0.121459 Fe\n0.544307 0.911386 0.378541 Fe\n0.455693 0.088614 0.621459 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641412 0.717177 0.490257 Si\n0.358588 0.282823 0.509743 Si\n0.858588 0.282823 0.990257 Si\n0.141412 0.717177 0.009743 Si\n0.662020 0.175961 0.750000 Si\n0.837980 0.824039 0.250000 Si\n0.337980 0.824039 0.250000 Si\n0.162020 0.175961 0.750000 Si\n0.248854 0.000000 0.500000 Si\n0.748854 0.000000 0.000000 Si\n0.751146 0.000000 0.500000 Si\n0.251146 0.000000 0.000000 Si\n0.726999 0.546001 0.635274 Si\n0.273001 0.453999 0.364726 Si\n0.773001 0.453999 0.135274 Si\n0.226999 0.546001 0.864726 Si\n0.587392 0.825216 0.643847 Si\n0.412608 0.174784 0.356153 Si\n0.912608 0.174784 0.143847 Si\n0.087392 0.825216 0.856153 Si\n0.663405 0.673190 0.913210 Si\n0.336595 0.326810 0.086790 Si\n0.836595 0.326810 0.413210 Si\n0.163405 0.673190 0.586790 Si\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"Si"
],
"chemical_system": "Fe-Sc-Si",
"density": 4.089019472147721,
"density_atomic": 0.06525903556877267,
"volume": 674.2361362915175,
"volume_molar": 9.228056632331961,
"formula_full": "Sc12 Fe8 Si24",
"formula_reduced": "Sc3(FeSi3)2",
"formula_anonymous": "A2B3C6",
"energy": -295.81018257,
"energy_per_atom": -6.722958694772728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.51418257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9529178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.992000Z",
"spacegroup": 64
},
{
"id": "mp-1520009",
"created_at": "2022-09-04T14:39:07.153792Z",
"structure_string": "Sr2 Ca2 La2 Sb2 O12\n1.0\n5.863379 0.007031 -0.024518\n-0.006016 6.034155 -0.001719\n-0.056838 -0.019553 8.449478\nSr Ca La Sb O\n2 2 2 2 12\ndirect\n0.512069 0.550718 0.250432 Sr\n0.487931 0.449282 0.749568 Sr\n0.985870 0.047729 0.253044 Ca\n0.014130 0.952271 0.746956 Ca\n-0.000000 0.500000 -0.000000 La\n0.500000 -0.000000 0.500000 La\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.221868 0.178024 0.936091 O\n0.279142 0.682450 0.547324 O\n0.778132 0.821976 0.063909 O\n0.720858 0.317550 0.452676 O\n0.325403 0.721814 0.942758 O\n0.169273 0.217197 0.563806 O\n0.674597 0.278186 0.057242 O\n0.830727 0.782803 0.436194 O\n0.378942 0.967750 0.225333 O\n0.096133 0.442538 0.273608 O\n0.621058 0.032250 0.774667 O\n0.903867 0.557462 0.726392 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"La",
"Sb",
"O"
],
"chemical_system": "Ca-La-O-Sb-Sr",
"density": 5.381023950646637,
"density_atomic": 0.06690332061350152,
"volume": 298.9388242108251,
"volume_molar": 9.001258390132422,
"formula_full": "Sr2 Ca2 La2 Sb2 O12",
"formula_reduced": "SrCaLaSbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.71117327,
"energy_per_atom": -7.2855586635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.46717327,
"band_gap": 3.470800000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.697000Z",
"spacegroup": 2
},
{
"id": "mp-1212844",
"created_at": "2022-09-04T14:39:07.872404Z",
"structure_string": "Er3 Co6 Sn5\n1.0\n-4.313058 0.000000 0.000000\n-2.156529 -4.799573 6.145578\n-2.156529 4.799573 6.145578\nEr Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Er\n0.682932 0.317068 0.317068 Er\n0.317068 0.682932 0.682932 Er\n0.500000 0.304224 0.695776 Co\n0.500000 0.695776 0.304224 Co\n0.892009 0.834677 0.381305 Co\n0.107991 0.165323 0.618695 Co\n0.892009 0.381305 0.834677 Co\n0.107991 0.618695 0.165323 Co\n0.676789 0.980930 0.665492 Sn\n0.323211 0.019070 0.334508 Sn\n0.676789 0.665492 0.980930 Sn\n0.323211 0.334508 0.019070 Sn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Er",
"Co",
"Sn"
],
"chemical_system": "Co-Er-Sn",
"density": 9.45615807031946,
"density_atomic": 0.055023397745058676,
"volume": 254.43721350808906,
"volume_molar": 10.944690816627757,
"formula_full": "Er3 Co6 Sn5",
"formula_reduced": "Er3Co6Sn5",
"formula_anonymous": "A3B5C6",
"energy": -81.1036091,
"energy_per_atom": -5.793114935714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.1036091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6427881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.784000Z",
"spacegroup": 71
},
{
"id": "mp-1223348",
"created_at": "2022-09-04T14:39:07.010978Z",
"structure_string": "La10 Fe8 Ni2 O30\n1.0\n2.777192 4.866141 0.000000\n-2.777192 4.866141 0.000000\n0.000000 3.204502 22.959062\nLa Fe Ni O\n10 8 2 30\ndirect\n0.746805 0.746805 0.748645 La\n0.945089 0.945089 0.153273 La\n0.345583 0.345583 0.951755 La\n0.147180 0.147180 0.551283 La\n0.545795 0.545795 0.355023 La\n0.454205 0.454205 0.644977 La\n0.654417 0.654417 0.048245 La\n0.054911 0.054911 0.846727 La\n0.852820 0.852820 0.448717 La\n0.253195 0.253195 0.251355 La\n0.599670 0.599670 0.200892 Fe\n0.000000 0.000000 0.000000 Fe\n0.400330 0.400330 0.799108 Fe\n0.500000 0.500000 0.500000 Fe\n0.899933 0.899933 0.301299 Fe\n0.299601 0.299601 0.100784 Fe\n0.700399 0.700399 0.899216 Fe\n0.100067 0.100067 0.698701 Fe\n0.799828 0.799828 0.599718 Ni\n0.200172 0.200172 0.400282 Ni\n0.279225 0.781445 0.760112 O\n0.479956 0.979428 0.160339 O\n0.879817 0.381346 0.960215 O\n0.679533 0.180151 0.558481 O\n0.080113 0.580151 0.359027 O\n0.419849 0.919887 0.640973 O\n0.618654 0.120183 0.039785 O\n0.020572 0.520044 0.839661 O\n0.819849 0.320467 0.441519 O\n0.218555 0.720775 0.239888 O\n0.919887 0.419849 0.640973 O\n0.120183 0.618654 0.039785 O\n0.520044 0.020572 0.839661 O\n0.320467 0.819849 0.441519 O\n0.720775 0.218555 0.239888 O\n0.781445 0.279225 0.760112 O\n0.979428 0.479956 0.160339 O\n0.381346 0.879817 0.960215 O\n0.180151 0.679533 0.558481 O\n0.580151 0.080113 0.359027 O\n0.680029 0.680029 0.532111 O\n0.081888 0.081888 0.332194 O\n0.486056 0.486056 0.132142 O\n0.886805 0.886805 0.931665 O\n0.286569 0.286569 0.731842 O\n0.319971 0.319971 0.467889 O\n0.713431 0.713431 0.268158 O\n0.113195 0.113195 0.068335 O\n0.513944 0.513944 0.867858 O\n0.918112 0.918112 0.667806 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"La",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-La-Ni-O",
"density": 6.511022998309595,
"density_atomic": 0.08057406480228034,
"volume": 620.5470720968882,
"volume_molar": 7.474043632746658,
"formula_full": "La10 Fe8 Ni2 O30",
"formula_reduced": "La5Fe4NiO15",
"formula_anonymous": "AB4C5D15",
"energy": -414.77557844,
"energy_per_atom": -8.2955115688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.03557844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9892012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.122000Z",
"spacegroup": 12
},
{
"id": "mp-1228693",
"created_at": "2022-09-04T14:39:07.166982Z",
"structure_string": "Ba12 Ca12 Mo8 N32\n1.0\n0.000000 -9.705864 0.000000\n-10.360194 0.000000 0.000000\n0.000000 0.000000 -11.902643\nBa Ca Mo N\n12 12 8 32\ndirect\n0.314309 0.762381 0.616651 Ba\n0.185691 0.262381 0.383349 Ba\n0.814309 0.237619 0.883349 Ba\n0.685691 0.737619 0.116651 Ba\n0.681116 0.232805 0.379663 Ba\n0.818884 0.732805 0.620337 Ba\n0.181116 0.767195 0.120337 Ba\n0.318884 0.267195 0.879663 Ba\n0.628452 0.028493 0.647610 Ba\n0.871548 0.528493 0.352390 Ba\n0.128452 0.971507 0.852390 Ba\n0.371548 0.471507 0.147610 Ba\n0.967635 0.121741 0.599906 Ca\n0.532365 0.621741 0.400094 Ca\n0.467635 0.878259 0.900094 Ca\n0.032365 0.378259 0.099906 Ca\n0.031322 0.881011 0.395880 Ca\n0.468678 0.381011 0.604120 Ca\n0.531322 0.118989 0.104120 Ca\n0.968678 0.618989 0.895880 Ca\n0.386290 0.955126 0.364823 Ca\n0.113710 0.455126 0.635177 Ca\n0.886290 0.044874 0.135177 Ca\n0.613710 0.544874 0.864823 Ca\n0.293071 0.098727 0.611314 Mo\n0.206929 0.598727 0.388686 Mo\n0.793071 0.901273 0.888686 Mo\n0.706929 0.401273 0.111314 Mo\n0.704289 0.905243 0.379607 Mo\n0.795711 0.405243 0.620393 Mo\n0.204289 0.094757 0.120393 Mo\n0.295711 0.594757 0.879607 Mo\n0.374896 0.999521 0.727113 N\n0.125104 0.499521 0.272887 N\n0.874896 0.000479 0.772887 N\n0.625104 0.500479 0.227113 N\n0.611370 0.003950 0.270558 N\n0.888630 0.503950 0.729442 N\n0.111370 0.996050 0.229442 N\n0.388630 0.496050 0.770558 N\n0.186168 0.232043 0.674000 N\n0.313832 0.732043 0.326000 N\n0.686168 0.767957 0.826000 N\n0.813832 0.267957 0.174000 N\n0.814974 0.779365 0.314259 N\n0.685026 0.279365 0.685741 N\n0.314974 0.220635 0.185741 N\n0.185026 0.720635 0.814259 N\n0.174725 0.992201 0.526907 N\n0.325275 0.492201 0.473093 N\n0.674725 0.007799 0.973093 N\n0.825275 0.507799 0.026907 N\n0.824139 0.010343 0.465301 N\n0.675861 0.510343 0.534699 N\n0.324139 0.989657 0.034699 N\n0.175861 0.489657 0.965301 N\n0.428166 0.163298 0.512479 N\n0.071834 0.663298 0.487521 N\n0.928166 0.836702 0.987521 N\n0.571834 0.336702 0.012479 N\n0.567612 0.836140 0.476070 N\n0.932388 0.336140 0.523930 N\n0.067612 0.163860 0.023930 N\n0.432388 0.663860 0.976070 N\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Mo",
"N"
],
"chemical_system": "Ba-Ca-Mo-N",
"density": 4.640310677792296,
"density_atomic": 0.053472990961565006,
"volume": 1196.865910231233,
"volume_molar": 11.262023409778141,
"formula_full": "Ba12 Ca12 Mo8 N32",
"formula_reduced": "Ba3Ca3(MoN4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -471.75710996,
"energy_per_atom": -7.371204843125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.20510996,
"band_gap": 2.2313,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0046267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.520000Z",
"spacegroup": 19
},
{
"id": "mp-795937",
"created_at": "2022-09-04T14:39:07.170081Z",
"structure_string": "Li8 Mo2 O10\n1.0\n5.134602 0.000000 0.000000\n-1.022516 5.078603 0.000000\n-1.600848 -2.843423 7.099979\nLi Mo O\n8 2 10\ndirect\n0.826676 0.210190 0.297971 Li\n0.173324 0.789810 0.702029 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.412701 0.597713 0.902376 Li\n0.587299 0.402287 0.097624 Li\n0.086248 0.393927 0.609993 Li\n0.913752 0.606073 0.390007 Li\n0.327433 0.213671 0.782715 Mo\n0.672567 0.786329 0.217285 Mo\n0.884455 0.918916 0.844953 O\n0.115545 0.081084 0.155047 O\n0.379075 0.896889 0.335770 O\n0.620925 0.103111 0.664230 O\n0.048206 0.739708 0.042041 O\n0.951794 0.260292 0.957959 O\n0.720337 0.486913 0.751096 O\n0.279663 0.513087 0.248904 O\n0.478140 0.333427 0.427248 O\n0.521860 0.666573 0.572752 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 3.653962950205001,
"density_atomic": 0.10802440452213653,
"volume": 185.14334875043508,
"volume_molar": 5.5747965347644515,
"formula_full": "Li8 Mo2 O10",
"formula_reduced": "Li4MoO5",
"formula_anonymous": "AB4C5",
"energy": -64.95355925,
"energy_per_atom": -3.2476779625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.89955925000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4069219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.029000Z",
"spacegroup": 2
},
{
"id": "mp-1246902",
"created_at": "2022-09-04T14:39:07.172904Z",
"structure_string": "Cu2 Ge14 N20\n1.0\n6.996960 0.000000 0.150240\n0.000000 7.378241 0.000000\n-2.493572 0.000000 9.955820\nCu Ge N\n2 14 20\ndirect\n0.949444 0.896978 0.672889 Cu\n0.949444 0.103022 0.172889 Cu\n0.549722 0.980935 0.823515 Ge\n0.549722 0.019065 0.323515 Ge\n0.341375 0.017227 0.024154 Ge\n0.341375 0.982773 0.524154 Ge\n0.117445 0.396002 0.073164 Ge\n0.117445 0.603998 0.573164 Ge\n0.657417 0.357602 0.991624 Ge\n0.657417 0.642398 0.491624 Ge\n0.846393 0.617554 0.813822 Ge\n0.846393 0.382446 0.313822 Ge\n0.304355 0.626962 0.881822 Ge\n0.304355 0.373038 0.381822 Ge\n0.488937 0.364759 0.686309 Ge\n0.488937 0.635241 0.186309 Ge\n0.769494 0.858300 0.799418 N\n0.769494 0.141700 0.299418 N\n0.554671 0.131975 0.972509 N\n0.554671 0.868025 0.472509 N\n0.324189 0.872643 0.868709 N\n0.324189 0.127357 0.368709 N\n0.129706 0.147484 0.049307 N\n0.129706 0.852516 0.549307 N\n0.293123 0.512353 0.721711 N\n0.293123 0.487647 0.221711 N\n0.447870 0.121131 0.674333 N\n0.447870 0.878869 0.174333 N\n0.880951 0.378053 0.131690 N\n0.880951 0.621947 0.631690 N\n0.078336 0.574140 0.939941 N\n0.078336 0.425860 0.439941 N\n0.705915 0.409380 0.824122 N\n0.705915 0.590620 0.324122 N\n0.502958 0.546089 0.020260 N\n0.502958 0.453911 0.520260 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"N"
],
"chemical_system": "Cu-Ge-N",
"density": 4.576644370665881,
"density_atomic": 0.06966808255753812,
"volume": 516.7359094498975,
"volume_molar": 8.64404550681638,
"formula_full": "Cu2 Ge14 N20",
"formula_reduced": "CuGe7N10",
"formula_anonymous": "AB7C10",
"energy": -240.45268591,
"energy_per_atom": -6.6792412752777786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.23268591,
"band_gap": 0.4496000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0017029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.966000Z",
"spacegroup": 7
},
{
"id": "mp-1080698",
"created_at": "2022-09-04T14:39:07.014878Z",
"structure_string": "Fe6 B2\n1.0\n2.366513 -4.098922 0.000000\n2.366513 4.098922 0.000000\n0.000000 0.000000 4.356557\nFe B\n6 2\ndirect\n0.306259 0.306259 0.000000 Fe\n0.693741 0.000000 0.000000 Fe\n0.000000 0.693741 0.000000 Fe\n0.693741 0.693741 0.500000 Fe\n0.306259 0.000000 0.500000 Fe\n0.000000 0.306259 0.500000 Fe\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"B"
],
"chemical_system": "B-Fe",
"density": 7.007942367650874,
"density_atomic": 0.09465379742869617,
"volume": 84.5185319271157,
"volume_molar": 6.3622812011705605,
"formula_full": "Fe6 B2",
"formula_reduced": "Fe3B",
"formula_anonymous": "AB3",
"energy": -63.93286922,
"energy_per_atom": -7.9916086525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.93286922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.824489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.500000Z",
"spacegroup": 182
},
{
"id": "mp-849723",
"created_at": "2022-09-04T14:39:07.265787Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.730950 0.000000 0.000000\n-0.135588 9.838519 0.000000\n-0.009193 -1.986095 10.894832\nLi Mn P O\n8 8 16 56\ndirect\n0.289981 0.119719 0.452675 Li\n0.893878 0.088067 0.020892 Li\n0.404364 0.416711 0.975351 Li\n0.795519 0.391125 0.543693 Li\n0.888906 0.649850 0.047814 Li\n0.109826 0.909621 0.979365 Li\n0.416891 0.827870 0.454570 Li\n0.715821 0.889879 0.550143 Li\n0.072898 0.199328 0.665369 Mn\n0.774087 0.278056 0.839153 Mn\n0.286886 0.227166 0.164841 Mn\n0.573061 0.306549 0.335018 Mn\n0.423251 0.699951 0.673262 Mn\n0.707896 0.765053 0.831802 Mn\n0.226052 0.712638 0.163084 Mn\n0.928253 0.806098 0.336012 Mn\n0.556330 0.023925 0.751176 P\n0.288796 0.120497 0.878582 P\n0.068215 0.060571 0.243742 P\n0.849503 0.132592 0.432252 P\n0.352571 0.378508 0.575841 P\n0.577755 0.432240 0.758594 P\n0.935318 0.536965 0.762773 P\n0.791199 0.380931 0.120969 P\n0.208739 0.614215 0.880975 P\n0.065791 0.461301 0.247268 P\n0.430427 0.563894 0.242745 P\n0.652672 0.629437 0.425503 P\n0.144866 0.874021 0.563988 P\n0.932270 0.939318 0.756990 P\n0.709986 0.881733 0.118955 P\n0.437576 0.968027 0.236222 P\n0.577247 0.014759 0.616250 O\n0.154594 0.025622 0.548439 O\n0.923629 0.088074 0.727651 O\n0.662703 0.105919 0.839048 O\n0.412634 0.099187 0.780361 O\n0.177392 0.190147 0.811259 O\n0.341652 0.228144 0.991642 O\n0.746807 0.021266 0.096434 O\n0.933678 0.130709 0.306432 O\n0.061812 0.064331 0.108544 O\n0.447005 0.115566 0.201090 O\n0.716098 0.206817 0.414078 O\n0.192511 0.151162 0.299780 O\n0.931939 0.223863 0.536555 O\n0.429023 0.290877 0.466725 O\n0.693464 0.337932 0.692940 O\n0.214539 0.307675 0.589668 O\n0.938564 0.392109 0.803881 O\n0.436116 0.367587 0.699633 O\n0.580835 0.410718 0.890337 O\n0.242321 0.477777 0.911067 O\n0.834419 0.270546 0.006333 O\n0.671157 0.318741 0.186048 O\n0.915110 0.390036 0.218011 O\n0.421559 0.414117 0.269915 O\n0.161920 0.371725 0.152574 O\n0.895346 0.538086 0.633151 O\n0.663391 0.482141 0.446475 O\n0.346808 0.532480 0.570576 O\n0.093437 0.468525 0.379415 O\n0.850568 0.635714 0.861775 O\n0.589105 0.582386 0.736781 O\n0.088824 0.598849 0.779529 O\n0.323928 0.691366 0.822745 O\n0.149603 0.716621 0.996081 O\n0.767929 0.517799 0.086331 O\n0.413208 0.571594 0.108813 O\n0.576658 0.624906 0.294278 O\n0.058941 0.605585 0.199236 O\n0.789746 0.700697 0.411695 O\n0.322916 0.667892 0.310220 O\n0.563776 0.723169 0.522873 O\n0.058928 0.783288 0.463431 O\n0.807601 0.848547 0.701062 O\n0.286020 0.815626 0.581761 O\n0.543731 0.870930 0.785265 O\n0.941165 0.934162 0.891877 O\n0.067260 0.870612 0.692872 O\n0.254327 0.984364 0.910876 O\n0.661586 0.776779 0.004648 O\n0.824621 0.806924 0.182136 O\n0.584928 0.896223 0.216563 O\n0.335539 0.877914 0.148991 O\n0.076300 0.911720 0.272229 O\n0.831514 0.982136 0.445256 O\n0.409378 0.975844 0.371157 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0034373334066635,
"density_atomic": 0.08436788552086402,
"volume": 1043.050912758004,
"volume_molar": 7.137953882358158,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.92681565,
"energy_per_atom": -7.6468956323863635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.11081565,
"band_gap": 0.2467000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9956982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.262000Z",
"spacegroup": 1
}
]
}