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=energy_above_hull&page=1758",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=1756",
"results": [
{
"id": "mp-685100",
"created_at": "2022-09-04T14:46:29.673378Z",
"structure_string": "Cu14 I19\n1.0\n2.121309 3.651697 0.000000\n-2.121309 3.651697 0.000000\n0.000000 2.063743 67.327689\nCu I\n14 19\ndirect\n0.960905 0.960905 0.118517 Cu\n0.908240 0.908240 0.275913 Cu\n0.562433 0.562433 0.381238 Cu\n0.879052 0.879052 0.435202 Cu\n0.195668 0.195668 0.487995 Cu\n0.511662 0.511662 0.540654 Cu\n0.827371 0.827371 0.593264 Cu\n0.143206 0.143206 0.645881 Cu\n0.458819 0.458819 0.698571 Cu\n0.774376 0.774376 0.751253 Cu\n0.090369 0.090369 0.803899 Cu\n0.406448 0.406448 0.856495 Cu\n0.721780 0.721780 0.909397 Cu\n0.037567 0.037567 0.963669 Cu\n0.008276 0.008276 0.000694 I\n0.315838 0.315838 0.052329 I\n0.629878 0.629878 0.103039 I\n0.577301 0.577301 0.260432 I\n0.950541 0.950541 0.155395 I\n0.263061 0.263061 0.209290 I\n0.898319 0.898319 0.312836 I\n0.231616 0.231616 0.369076 I\n0.548208 0.548208 0.421972 I\n0.180591 0.180591 0.527142 I\n0.864720 0.864720 0.474634 I\n0.496433 0.496433 0.579680 I\n0.812216 0.812216 0.632243 I\n0.127816 0.127816 0.684859 I\n0.759157 0.759157 0.790131 I\n0.443353 0.443353 0.737504 I\n0.390699 0.390699 0.895149 I\n0.075310 0.075310 0.842667 I\n0.705190 0.705190 0.947717 I\n",
"nsites": 33,
"nelements": 2,
"elements": [
"Cu",
"I"
],
"chemical_system": "Cu-I",
"density": 5.254721965253459,
"density_atomic": 0.031636728481767885,
"volume": 1043.0914188557063,
"volume_molar": 19.035282878476306,
"formula_full": "Cu14 I19",
"formula_reduced": "Cu14I19",
"formula_anonymous": "A14B19",
"energy": -95.84864567,
"energy_per_atom": -2.904504414242424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.64764567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4610494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.122000Z",
"spacegroup": 8
},
{
"id": "mp-1096741",
"created_at": "2022-09-04T14:46:29.690946Z",
"structure_string": "Y2 Ga1 Ag1\n1.0\n-5.833653 6.150156 8.695187\n5.833653 -6.150156 8.695187\n5.833653 6.150156 -8.695187\nY Ga Ag\n2 1 1\ndirect\n0.000000 0.242423 0.242423 Y\n0.000000 0.757577 0.757577 Y\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Y",
"density": 0.47293823077615643,
"density_atomic": 0.0032054894290436246,
"volume": 1247.859363926657,
"volume_molar": 187.86961845625987,
"formula_full": "Y2 Ga1 Ag1",
"formula_reduced": "Y2GaAg",
"formula_anonymous": "ABC2",
"energy": -10.62907261,
"energy_per_atom": -2.6572681525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.62907261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.265000Z",
"spacegroup": 71
},
{
"id": "mp-568251",
"created_at": "2022-09-04T14:46:29.692702Z",
"structure_string": "Ni48 Se40\n1.0\n6.861563 0.000000 0.000000\n0.000000 11.812285 0.000000\n0.000000 0.000000 17.012721\nNi Se\n48 40\ndirect\n0.127153 0.653478 0.004181 Ni\n0.614256 0.458905 0.924144 Ni\n0.865924 0.962131 0.072060 Ni\n0.376704 0.283175 0.880043 Ni\n0.370758 0.727787 0.622937 Ni\n0.139248 0.192472 0.779437 Ni\n0.366871 0.042474 0.569549 Ni\n0.372847 0.153478 0.004181 Ni\n0.133129 0.542474 0.569549 Ni\n0.365924 0.962131 0.927940 Ni\n0.612991 0.354959 0.505088 Ni\n0.378416 0.326513 0.275577 Ni\n0.633129 0.542474 0.430451 Ni\n0.360752 0.692472 0.779437 Ni\n0.878416 0.326513 0.724423 Ni\n0.127107 0.990036 0.724408 Ni\n0.887009 0.854959 0.505088 Ni\n0.621584 0.826513 0.724423 Ni\n0.108126 0.550472 0.422377 Ni\n0.891874 0.050472 0.577623 Ni\n0.129242 0.227787 0.622937 Ni\n0.391874 0.050472 0.422377 Ni\n0.108087 0.188675 0.223352 Ni\n0.891913 0.688675 0.776648 Ni\n0.639248 0.192472 0.220563 Ni\n0.372893 0.490036 0.724408 Ni\n0.385744 0.958905 0.075856 Ni\n0.860752 0.692472 0.220563 Ni\n0.123296 0.783175 0.880043 Ni\n0.608126 0.550472 0.577623 Ni\n0.885744 0.958905 0.924144 Ni\n0.623296 0.783175 0.119957 Ni\n0.134076 0.462131 0.927940 Ni\n0.876704 0.283175 0.119957 Ni\n0.627153 0.653478 0.995819 Ni\n0.112991 0.354959 0.494912 Ni\n0.872893 0.490036 0.275592 Ni\n0.870758 0.727787 0.377063 Ni\n0.608087 0.188675 0.776648 Ni\n0.634076 0.462131 0.072060 Ni\n0.114256 0.458905 0.075856 Ni\n0.627107 0.990036 0.275592 Ni\n0.387009 0.854959 0.494912 Ni\n0.121584 0.826513 0.275577 Ni\n0.629242 0.227787 0.377063 Ni\n0.866871 0.042474 0.430451 Ni\n0.391913 0.688675 0.223352 Ni\n0.872847 0.153478 0.995819 Ni\n0.110643 0.385624 0.203367 Se\n0.127894 0.625813 0.692983 Se\n0.872106 0.125813 0.307017 Se\n0.873721 0.130355 0.701666 Se\n0.629235 0.114693 0.095582 Se\n0.625039 0.152124 0.507218 Se\n0.617562 0.107446 0.901072 Se\n0.633444 0.905952 0.599479 Se\n0.370765 0.614693 0.904418 Se\n0.372106 0.125813 0.692983 Se\n0.133444 0.905952 0.400521 Se\n0.117562 0.107446 0.098928 Se\n0.626279 0.630355 0.701666 Se\n0.356898 0.385328 0.599562 Se\n0.125039 0.152124 0.492782 Se\n0.366556 0.405952 0.400521 Se\n0.627894 0.625813 0.307017 Se\n0.882438 0.607446 0.901072 Se\n0.610643 0.385624 0.796633 Se\n0.874961 0.652124 0.507218 Se\n0.389357 0.885624 0.203367 Se\n0.639254 0.388161 0.199713 Se\n0.866556 0.405952 0.599479 Se\n0.860746 0.888161 0.199713 Se\n0.143102 0.885328 0.599562 Se\n0.373721 0.130355 0.298334 Se\n0.125928 0.856028 0.009987 Se\n0.856898 0.385328 0.400438 Se\n0.874072 0.356028 0.990013 Se\n0.625928 0.856028 0.990013 Se\n0.126279 0.630355 0.298334 Se\n0.360746 0.888161 0.800287 Se\n0.374961 0.652124 0.492782 Se\n0.129235 0.114693 0.904418 Se\n0.889357 0.885624 0.796633 Se\n0.382438 0.607446 0.098928 Se\n0.870765 0.614693 0.095582 Se\n0.139254 0.388161 0.800287 Se\n0.374072 0.356028 0.009987 Se\n0.643102 0.885328 0.400438 Se\n",
"nsites": 88,
"nelements": 2,
"elements": [
"Ni",
"Se"
],
"chemical_system": "Ni-Se",
"density": 7.196244506604987,
"density_atomic": 0.06381928294303298,
"volume": 1378.8935873590349,
"volume_molar": 9.436240086519847,
"formula_full": "Ni48 Se40",
"formula_reduced": "Ni6Se5",
"formula_anonymous": "A5B6",
"energy": -459.11527812,
"energy_per_atom": -5.217219069545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.23527812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5789232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.399000Z",
"spacegroup": 29
},
{
"id": "mp-1212568",
"created_at": "2022-09-04T14:46:29.888745Z",
"structure_string": "Hf4 Si8 O8\n1.0\n-4.493864 4.493864 7.461359\n4.493864 -4.493864 7.461359\n4.493864 4.493864 -7.461359\nHf Si O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Hf\n0.375000 0.125000 0.250000 Hf\n0.875000 0.625000 0.750000 Hf\n0.875000 0.125000 0.250000 Hf\n0.669052 0.343860 0.325192 Si\n0.018668 0.343860 0.674808 Si\n0.093860 0.268668 0.174808 Si\n0.731332 0.906140 0.825192 Si\n0.080948 0.906140 0.174808 Si\n0.093860 0.919052 0.825192 Si\n0.656140 0.981332 0.325192 Si\n0.656140 0.330948 0.674808 Si\n0.469011 0.257624 0.211387 O\n0.046237 0.257624 0.788613 O\n0.007624 0.296237 0.288613 O\n0.703763 0.992376 0.711387 O\n0.280989 0.992376 0.288613 O\n0.007624 0.719011 0.711387 O\n0.742376 0.953763 0.211387 O\n0.742376 0.530989 0.788613 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Hf",
"Si",
"O"
],
"chemical_system": "Hf-O-Si",
"density": 2.9386567422820384,
"density_atomic": 0.03318273799324305,
"volume": 602.7230183378048,
"volume_molar": 18.148414278611607,
"formula_full": "Hf4 Si8 O8",
"formula_reduced": "Hf(SiO)2",
"formula_anonymous": "AB2C2",
"energy": -148.35140924,
"energy_per_atom": -7.4175704620000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.85540924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4188496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.638000Z",
"spacegroup": 141
},
{
"id": "mp-1234312",
"created_at": "2022-09-04T14:46:29.900572Z",
"structure_string": "K8 Mg1 Si8 O24\n1.0\n0.169599 0.089816 7.597756\n8.044707 -0.340624 -1.276712\n-0.476268 11.060520 0.135855\nK Mg Si O\n8 1 8 24\ndirect\n0.016378 0.002498 0.744392 K\n0.576803 0.426261 0.804989 K\n0.979260 0.012543 0.258047 K\n0.462960 0.505084 0.230977 K\n0.673846 0.168356 0.537720 K\n0.195861 0.669082 0.983239 K\n0.264437 0.864471 0.439890 K\n0.847691 0.318296 0.021056 K\n0.407068 0.659951 0.608194 Mg\n0.987428 0.553441 0.677165 Si\n0.528489 0.973373 0.809391 Si\n0.005953 0.481742 0.320742 Si\n0.501157 0.997375 0.179747 Si\n0.780418 0.707846 0.494815 Si\n0.307497 0.171039 0.995330 Si\n0.192168 0.338065 0.525103 Si\n0.700070 0.785267 0.996258 Si\n0.943168 0.522843 0.819450 O\n0.478961 0.891543 0.674514 O\n0.085768 0.522652 0.187811 O\n0.543357 0.063159 0.319884 O\n0.803390 0.601638 0.615331 O\n0.350723 0.050490 0.873012 O\n0.171974 0.460231 0.410748 O\n0.675799 0.925015 0.112401 O\n0.012209 0.363358 0.613572 O\n0.555974 0.814750 0.892316 O\n0.906848 0.636777 0.383395 O\n0.454253 0.148162 0.099825 O\n0.154697 0.688337 0.647557 O\n0.693832 0.119641 0.811318 O\n0.869449 0.315026 0.285655 O\n0.333512 0.855375 0.198207 O\n0.846572 0.906034 0.517552 O\n0.322841 0.366177 0.972467 O\n0.174604 0.145865 0.474592 O\n0.659949 0.595192 0.032018 O\n0.570594 0.680412 0.462775 O\n0.101218 0.125518 0.034519 O\n0.372662 0.412962 0.598076 O\n0.906828 0.812486 0.949045 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"K",
"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 2.3192431067596084,
"density_atomic": 0.06054797633504666,
"volume": 677.1489731237837,
"volume_molar": 9.946064467416786,
"formula_full": "K8 Mg1 Si8 O24",
"formula_reduced": "K8Mg(SiO3)8",
"formula_anonymous": "AB8C8D24",
"energy": -277.98459738,
"energy_per_atom": -6.7801121312195125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.49659738,
"band_gap": 0.0272,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.326000Z",
"spacegroup": 1
},
{
"id": "mp-999296",
"created_at": "2022-09-04T14:46:29.919468Z",
"structure_string": "Pd3 N1\n1.0\n0.000000 3.021387 3.021387\n3.021387 0.000000 3.021387\n3.021387 3.021387 0.000000\nPd N\n3 1\ndirect\n0.500000 0.500000 0.500000 Pd\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pd",
"N"
],
"chemical_system": "N-Pd",
"density": 10.032102347161436,
"density_atomic": 0.07251217415266582,
"volume": 55.1631508328308,
"volume_molar": 8.305006477010457,
"formula_full": "Pd3 N1",
"formula_reduced": "Pd3N",
"formula_anonymous": "AB3",
"energy": -19.78618804,
"energy_per_atom": -4.94654701,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.42518804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.769000Z",
"spacegroup": 225
},
{
"id": "mp-19183",
"created_at": "2022-09-04T14:46:30.272147Z",
"structure_string": "Li2 Ni1 O2\n1.0\n2.715628 -0.000949 -0.771128\n-0.393020 3.464923 -1.375469\n-0.003405 0.029324 5.140459\nLi Ni O\n2 1 2\ndirect\n0.295721 0.795243 0.591400 Li\n0.704235 0.204781 0.408608 Li\n0.000003 0.499954 0.999997 Ni\n0.357552 0.357232 0.716274 O\n0.642487 0.642790 0.283720 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 3.5821570633090043,
"density_atomic": 0.10314328996602395,
"volume": 48.47625087048349,
"volume_molar": 5.838616125182482,
"formula_full": "Li2 Ni1 O2",
"formula_reduced": "Li2NiO2",
"formula_anonymous": "AB2C2",
"energy": -27.51905512,
"energy_per_atom": -5.503811024,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.60405512,
"band_gap": 0.3166000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9993708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.767000Z",
"spacegroup": 71
},
{
"id": "mp-1212496",
"created_at": "2022-09-04T14:46:29.644545Z",
"structure_string": "Hf12 B2 Cl28\n1.0\n7.113412 6.501474 0.000000\n-7.113412 6.501474 0.000000\n0.000000 0.000000 11.610684\nHf B Cl\n12 2 28\ndirect\n0.184330 0.950925 0.116914 Hf\n0.815670 0.049075 0.883086 Hf\n0.315670 0.549075 0.616914 Hf\n0.450925 0.684330 0.383086 Hf\n0.684330 0.450925 0.383086 Hf\n0.549075 0.315670 0.616914 Hf\n0.049075 0.815670 0.883086 Hf\n0.950925 0.184330 0.116914 Hf\n0.354466 0.354466 0.394979 Hf\n0.645534 0.645534 0.605021 Hf\n0.145534 0.145534 0.894979 Hf\n0.854466 0.854466 0.105021 Hf\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.534602 0.288182 0.254666 Cl\n0.465398 0.711818 0.745334 Cl\n0.965398 0.211818 0.754666 Cl\n0.788182 0.034602 0.245334 Cl\n0.034602 0.788182 0.245334 Cl\n0.211818 0.965398 0.754666 Cl\n0.711818 0.465398 0.745334 Cl\n0.288182 0.534602 0.254666 Cl\n0.359949 0.114047 0.010761 Cl\n0.640051 0.885953 0.989239 Cl\n0.140051 0.385953 0.510761 Cl\n0.614047 0.859949 0.489239 Cl\n0.859949 0.614047 0.489239 Cl\n0.385953 0.140051 0.510761 Cl\n0.885953 0.640051 0.989239 Cl\n0.114047 0.359949 0.010761 Cl\n0.393120 0.893120 0.250000 Cl\n0.606880 0.106880 0.750000 Cl\n0.106880 0.606880 0.750000 Cl\n0.893120 0.393120 0.250000 Cl\n0.250126 0.749874 0.000000 Cl\n0.749874 0.250126 0.000000 Cl\n0.249874 0.750126 0.500000 Cl\n0.750126 0.249874 0.500000 Cl\n0.152959 0.152959 0.260191 Cl\n0.847041 0.847041 0.739809 Cl\n0.347041 0.347041 0.760191 Cl\n0.652959 0.652959 0.239809 Cl\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Hf",
"B",
"Cl"
],
"chemical_system": "B-Cl-Hf",
"density": 4.880160351712457,
"density_atomic": 0.03910854836630886,
"volume": 1073.934005594083,
"volume_molar": 15.398527972948084,
"formula_full": "Hf12 B2 Cl28",
"formula_reduced": "Hf6BCl14",
"formula_anonymous": "AB6C14",
"energy": -273.8213342,
"energy_per_atom": -6.519555576190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.6293342,
"band_gap": 0.0160999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0019192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.206000Z",
"spacegroup": 64
},
{
"id": "mp-3114",
"created_at": "2022-09-04T14:46:29.644719Z",
"structure_string": "Tb8 Mo12 O48\n1.0\n10.558188 0.000000 0.000000\n0.000000 10.567519 0.000000\n0.000000 0.000000 10.750035\nTb Mo O\n8 12 48\ndirect\n0.996442 0.187643 0.262765 Tb\n0.003558 0.812357 0.262765 Tb\n0.503558 0.687643 0.262765 Tb\n0.496442 0.312357 0.262765 Tb\n0.687724 0.001927 0.738076 Tb\n0.312276 0.998073 0.738076 Tb\n0.812276 0.501927 0.738076 Tb\n0.187724 0.498073 0.738076 Tb\n0.745478 0.253526 0.000280 Mo\n0.254522 0.746474 0.000280 Mo\n0.754522 0.753526 0.000280 Mo\n0.245478 0.246474 0.000280 Mo\n0.501294 0.292944 0.644255 Mo\n0.498706 0.707056 0.644255 Mo\n0.998706 0.792944 0.644255 Mo\n0.001294 0.207056 0.644255 Mo\n0.706792 0.006487 0.356473 Mo\n0.293208 0.993513 0.356473 Mo\n0.793208 0.506487 0.356473 Mo\n0.206792 0.493513 0.356473 Mo\n0.674914 0.136826 0.901393 O\n0.325086 0.863174 0.901393 O\n0.825086 0.636826 0.901393 O\n0.174914 0.363174 0.901393 O\n0.861113 0.181619 0.099696 O\n0.138887 0.818381 0.099696 O\n0.638887 0.681619 0.099696 O\n0.361113 0.318381 0.099696 O\n0.817771 0.372085 0.904622 O\n0.182229 0.627915 0.904622 O\n0.682229 0.872085 0.904622 O\n0.317771 0.127915 0.904622 O\n0.625645 0.324421 0.095289 O\n0.374355 0.675579 0.095289 O\n0.874355 0.824421 0.095289 O\n0.125645 0.175579 0.095289 O\n0.871496 0.124823 0.713217 O\n0.876319 0.373875 0.294353 O\n0.623681 0.873875 0.294353 O\n0.376319 0.126125 0.294353 O\n0.195354 0.493957 0.521874 O\n0.804646 0.506043 0.521874 O\n0.304646 0.993957 0.521874 O\n0.695354 0.006043 0.521874 O\n0.487704 0.304151 0.479273 O\n0.512296 0.695849 0.479273 O\n0.012296 0.804151 0.479273 O\n0.987704 0.195849 0.479273 O\n0.126501 0.002726 0.308755 O\n0.873499 0.997274 0.308755 O\n0.373499 0.502726 0.308755 O\n0.626501 0.497274 0.308755 O\n0.496541 0.126351 0.692402 O\n0.503459 0.873649 0.692402 O\n0.003459 0.626351 0.692402 O\n0.996541 0.373649 0.692402 O\n0.150283 0.144151 0.691895 O\n0.849717 0.855849 0.691895 O\n0.349717 0.644151 0.691895 O\n0.650283 0.355849 0.691895 O\n0.145051 0.346717 0.301392 O\n0.854949 0.653283 0.301392 O\n0.354949 0.846717 0.301392 O\n0.645051 0.153283 0.301392 O\n0.371496 0.375177 0.713217 O\n0.628504 0.624823 0.713217 O\n0.128504 0.875177 0.713217 O\n0.123681 0.626125 0.294353 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Tb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Tb",
"density": 4.4172960016694525,
"density_atomic": 0.0566939356341536,
"volume": 1199.4228172622293,
"volume_molar": 10.62219564163074,
"formula_full": "Tb8 Mo12 O48",
"formula_reduced": "Tb2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -585.4247335300001,
"energy_per_atom": -8.609187257794119,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.02473353,
"band_gap": 3.5663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.288000Z",
"spacegroup": 32
},
{
"id": "mp-1222140",
"created_at": "2022-09-04T14:46:29.645793Z",
"structure_string": "Mg12 Mn4 O16\n1.0\n-4.327114 -0.000019 4.327263\n4.327075 -8.660695 0.000000\n4.327119 0.000022 4.327268\nMg Mn O\n12 4 16\ndirect\n0.249993 0.500001 0.749987 Mg\n0.000012 0.999994 0.500001 Mg\n0.749984 0.500003 0.250002 Mg\n0.499996 0.000002 0.000004 Mg\n0.124983 0.749994 0.875005 Mg\n0.874997 0.250001 0.625014 Mg\n0.625004 0.750004 0.374996 Mg\n0.375003 0.250001 0.124987 Mg\n0.125007 0.750000 0.374988 Mg\n0.875000 0.250003 0.124990 Mg\n0.625002 0.749990 0.875008 Mg\n0.374992 0.249997 0.625008 Mg\n0.500012 0.999989 0.500037 Mn\n0.250062 0.500025 0.249979 Mn\n0.750029 0.500010 0.749995 Mn\n0.999928 0.999992 0.000022 Mn\n0.499981 0.500004 0.499984 O\n0.250014 0.999998 0.250009 O\n0.000008 0.499993 0.000012 O\n0.749993 0.000004 0.749987 O\n0.499990 0.500003 0.000013 O\n0.250014 0.999998 0.749985 O\n0.000016 0.499995 0.499986 O\n0.749990 0.000004 0.250008 O\n0.879443 0.758938 0.620557 O\n0.629437 0.258926 0.370563 O\n0.379432 0.758924 0.120568 O\n0.129439 0.258938 0.870555 O\n0.370565 0.741073 0.629431 O\n0.120553 0.241072 0.379440 O\n0.870562 0.741064 0.129436 O\n0.620560 0.241060 0.879441 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.9289495666554934,
"density_atomic": 0.09866294622055408,
"volume": 324.33655415546025,
"volume_molar": 6.1037511960548265,
"formula_full": "Mg12 Mn4 O16",
"formula_reduced": "Mg3MnO4",
"formula_anonymous": "AB3C4",
"energy": -223.48918769,
"energy_per_atom": -6.9840371153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.82518769,
"band_gap": 1.1310000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.840000Z",
"spacegroup": 139
},
{
"id": "mp-1231",
"created_at": "2022-09-04T14:46:29.647581Z",
"structure_string": "Cr6 Ga2\n1.0\n4.597240 0.000000 0.000000\n0.000000 4.597240 0.000000\n0.000000 0.000000 4.597240\nCr Ga\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.750000 0.000000 0.500000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750000 Cr\n0.500000 0.750000 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"Ga"
],
"chemical_system": "Cr-Ga",
"density": 7.715087658896778,
"density_atomic": 0.08233764791336776,
"volume": 97.16090030185543,
"volume_molar": 7.31395772482625,
"formula_full": "Cr6 Ga2",
"formula_reduced": "Cr3Ga",
"formula_anonymous": "AB3",
"energy": -64.30899853,
"energy_per_atom": -8.03862481625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.30899853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0381704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.547000Z",
"spacegroup": 223
},
{
"id": "mp-721686",
"created_at": "2022-09-04T14:46:29.651453Z",
"structure_string": "Sn4 H16 Cl8 O8\n1.0\n7.223469 0.000000 0.000000\n0.000000 8.998451 0.000000\n0.000000 3.793371 8.435616\nSn H Cl O\n4 16 8 8\ndirect\n0.755243 0.965428 0.379910 Sn\n0.255243 0.534572 0.620090 Sn\n0.244757 0.034572 0.620090 Sn\n0.744757 0.465428 0.379910 Sn\n0.530199 0.094362 0.101604 H\n0.030199 0.405638 0.898396 H\n0.469801 0.905638 0.898396 H\n0.969801 0.594362 0.101604 H\n0.700691 0.014786 0.049701 H\n0.200691 0.485214 0.950299 H\n0.299309 0.985214 0.950299 H\n0.799309 0.514786 0.049701 H\n0.751318 0.794774 0.990514 H\n0.251318 0.705226 0.009486 H\n0.248682 0.205226 0.009486 H\n0.748682 0.294774 0.990514 H\n0.791278 0.961973 0.843630 H\n0.291278 0.538027 0.156370 H\n0.208722 0.038027 0.156370 H\n0.708722 0.461973 0.843630 H\n0.991602 0.815617 0.282816 Cl\n0.491602 0.684383 0.717184 Cl\n0.008398 0.184383 0.717184 Cl\n0.508398 0.315617 0.282816 Cl\n0.002050 0.196305 0.307600 Cl\n0.502050 0.303695 0.692400 Cl\n0.997950 0.803695 0.692400 Cl\n0.497950 0.696305 0.307600 Cl\n0.669202 0.086234 0.106453 O\n0.169202 0.413766 0.893547 O\n0.330798 0.913766 0.893547 O\n0.830798 0.586234 0.106453 O\n0.704278 0.907664 0.932346 O\n0.204278 0.592336 0.067654 O\n0.295722 0.092336 0.067654 O\n0.795722 0.407664 0.932346 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sn",
"density": 2.7334267142739135,
"density_atomic": 0.06565565365840882,
"volume": 548.3153086450052,
"volume_molar": 9.172311026452961,
"formula_full": "Sn4 H16 Cl8 O8",
"formula_reduced": "SnH4(ClO)2",
"formula_anonymous": "AB2C2D4",
"energy": -172.0782125,
"energy_per_atom": -4.779950347222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.6702125,
"band_gap": 3.8242,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.986000Z",
"spacegroup": 14
}
]
}