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_magnetic&page=10222",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10220",
"results": [
{
"id": "mp-1199807",
"created_at": "2022-09-04T14:44:18.451141Z",
"structure_string": "Na16 Pr8 N40 O128\n1.0\n0.000000 8.031262 0.000000\n0.022722 0.000000 15.260426\n21.427523 0.000000 -0.237874\nNa Pr N O\n16 8 40 128\ndirect\n0.331851 0.658818 0.126973 Na\n0.331851 0.841182 0.873027 Na\n0.668149 0.341182 0.873027 Na\n0.668149 0.158818 0.126973 Na\n0.235208 0.968692 0.119237 Na\n0.235208 0.531308 0.880763 Na\n0.764792 0.031308 0.880763 Na\n0.764792 0.468692 0.119237 Na\n0.185817 0.538390 0.370932 Na\n0.185817 0.961610 0.629068 Na\n0.814183 0.461610 0.629068 Na\n0.814183 0.038390 0.370932 Na\n0.329794 0.880513 0.391615 Na\n0.329794 0.619487 0.608385 Na\n0.670206 0.119487 0.608385 Na\n0.670206 0.380513 0.391615 Na\n0.825196 0.750000 0.000000 Pr\n0.174804 0.250000 0.000000 Pr\n0.852911 0.750000 0.500000 Pr\n0.147089 0.250000 0.500000 Pr\n0.831196 0.754732 0.248509 Pr\n0.831196 0.745268 0.751491 Pr\n0.168804 0.245268 0.751491 Pr\n0.168804 0.254732 0.248509 Pr\n0.508861 0.814570 0.181596 N\n0.508861 0.685430 0.818404 N\n0.491139 0.185430 0.818404 N\n0.491139 0.314570 0.181596 N\n0.159138 0.708879 0.422309 N\n0.159138 0.791121 0.577691 N\n0.840862 0.291121 0.577691 N\n0.840862 0.208879 0.422309 N\n0.519764 0.871032 0.004046 N\n0.519764 0.628968 0.995954 N\n0.480236 0.128968 0.995954 N\n0.480236 0.371032 0.004046 N\n0.018680 0.607810 0.070528 N\n0.018680 0.892190 0.929472 N\n0.981320 0.392190 0.929472 N\n0.981320 0.107810 0.070528 N\n0.706831 0.566306 0.246301 N\n0.706831 0.933694 0.753699 N\n0.293169 0.433694 0.753699 N\n0.293169 0.066306 0.246301 N\n0.146524 0.642200 0.249233 N\n0.146524 0.857800 0.750767 N\n0.853476 0.357800 0.750767 N\n0.853476 0.142200 0.249233 N\n0.020950 0.600323 0.679552 N\n0.020950 0.899677 0.320448 N\n0.979050 0.399677 0.320448 N\n0.979050 0.100323 0.679552 N\n0.648722 0.782444 0.378486 N\n0.648722 0.717556 0.621514 N\n0.351278 0.217556 0.621514 N\n0.351278 0.282444 0.378486 N\n0.743444 0.945620 0.503979 N\n0.743444 0.554380 0.496021 N\n0.256556 0.054380 0.496021 N\n0.256556 0.445620 0.503979 N\n0.953938 0.837863 0.124546 N\n0.953938 0.662137 0.875454 N\n0.046062 0.162137 0.875454 N\n0.046062 0.337863 0.124546 N\n0.609812 0.872992 0.200969 O\n0.609812 0.627008 0.799031 O\n0.390188 0.127008 0.799031 O\n0.390188 0.372992 0.200969 O\n0.547035 0.734223 0.193740 O\n0.547035 0.765777 0.806260 O\n0.452965 0.265777 0.806260 O\n0.452965 0.234223 0.193740 O\n0.379940 0.830771 0.151908 O\n0.379940 0.669229 0.848092 O\n0.620060 0.169229 0.848092 O\n0.620060 0.330771 0.151908 O\n0.051780 0.650232 0.436054 O\n0.051780 0.849768 0.563946 O\n0.948220 0.349768 0.563946 O\n0.948220 0.150232 0.436054 O\n0.287658 0.690842 0.393026 O\n0.287658 0.809158 0.606974 O\n0.712342 0.309158 0.606974 O\n0.712342 0.190842 0.393026 O\n0.126308 0.787768 0.440210 O\n0.126308 0.712232 0.559790 O\n0.873692 0.212232 0.559790 O\n0.873692 0.287768 0.440210 O\n0.547344 0.821330 0.955788 O\n0.547344 0.678670 0.044212 O\n0.452656 0.178670 0.044212 O\n0.452656 0.321330 0.955788 O\n0.631236 0.870179 0.046621 O\n0.631236 0.629821 0.953379 O\n0.368764 0.129821 0.953379 O\n0.368764 0.370179 0.046621 O\n0.392235 0.916064 0.008058 O\n0.392235 0.583936 0.991942 O\n0.607765 0.083936 0.991942 O\n0.607765 0.416064 0.008058 O\n0.866901 0.596895 0.053421 O\n0.866901 0.903105 0.946579 O\n0.133099 0.403105 0.946579 O\n0.133099 0.096895 0.053421 O\n0.093058 0.552155 0.101825 O\n0.093058 0.947845 0.898175 O\n0.906942 0.447845 0.898175 O\n0.906942 0.052155 0.101825 O\n0.089196 0.679695 0.054687 O\n0.089196 0.820305 0.945313 O\n0.910804 0.320305 0.945313 O\n0.910804 0.179695 0.054687 O\n0.789663 0.598348 0.199985 O\n0.789663 0.901652 0.800015 O\n0.210337 0.401652 0.800015 O\n0.210337 0.098348 0.199985 O\n0.676336 0.618372 0.291850 O\n0.676336 0.881628 0.708150 O\n0.323664 0.381628 0.708150 O\n0.323664 0.118372 0.291850 O\n0.339107 0.989016 0.245527 O\n0.339107 0.510984 0.754473 O\n0.660893 0.010984 0.754473 O\n0.660893 0.489016 0.245527 O\n0.041439 0.640334 0.294402 O\n0.041439 0.859666 0.705598 O\n0.958561 0.359666 0.705598 O\n0.958561 0.140334 0.294402 O\n0.273003 0.596002 0.248800 O\n0.273003 0.903998 0.751200 O\n0.726997 0.403998 0.751200 O\n0.726997 0.096002 0.248800 O\n0.112532 0.694580 0.204306 O\n0.112532 0.805420 0.795694 O\n0.887468 0.305420 0.795694 O\n0.887468 0.194580 0.204306 O\n0.868659 0.591429 0.696767 O\n0.868659 0.908571 0.303233 O\n0.131341 0.408571 0.303233 O\n0.131341 0.091429 0.696767 O\n0.089235 0.542716 0.646499 O\n0.089235 0.957284 0.353501 O\n0.910765 0.457284 0.353501 O\n0.910765 0.042716 0.646499 O\n0.097335 0.669465 0.696384 O\n0.097335 0.830535 0.303616 O\n0.902665 0.330535 0.303616 O\n0.902665 0.169465 0.696384 O\n0.798527 0.753334 0.375576 O\n0.798527 0.746666 0.624424 O\n0.201473 0.246666 0.624424 O\n0.201473 0.253334 0.375576 O\n0.583433 0.794104 0.431590 O\n0.583433 0.705896 0.568410 O\n0.416567 0.205896 0.568410 O\n0.416567 0.294104 0.431590 O\n0.572979 0.800109 0.328973 O\n0.572979 0.699891 0.671027 O\n0.427021 0.199891 0.671027 O\n0.427021 0.300109 0.328973 O\n0.694663 0.891514 0.545009 O\n0.694663 0.608486 0.454991 O\n0.305337 0.108486 0.454991 O\n0.305337 0.391514 0.545009 O\n0.836927 0.914944 0.459932 O\n0.836927 0.585056 0.540068 O\n0.163073 0.085056 0.540068 O\n0.163073 0.414944 0.459932 O\n0.296785 0.524265 0.505252 O\n0.296785 0.975735 0.494748 O\n0.703215 0.475735 0.494748 O\n0.703215 0.024265 0.505252 O\n0.009291 0.862904 0.072919 O\n0.009291 0.637096 0.927081 O\n0.990709 0.137096 0.927081 O\n0.990709 0.362904 0.072919 O\n0.997661 0.872059 0.175430 O\n0.997661 0.627941 0.824570 O\n0.002339 0.127941 0.824570 O\n0.002339 0.372059 0.175430 O\n0.849487 0.773497 0.125344 O\n0.849487 0.726503 0.874656 O\n0.150513 0.226503 0.874656 O\n0.150513 0.273497 0.125344 O\n0.507452 0.005419 0.369809 O\n0.507452 0.494581 0.630191 O\n0.492548 0.994581 0.630191 O\n0.492548 0.505419 0.369809 O\n0.525372 0.014107 0.128489 O\n0.525372 0.485893 0.871511 O\n0.474628 0.985893 0.871511 O\n0.474628 0.514107 0.128489 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Pr",
"N",
"O"
],
"chemical_system": "N-Na-O-Pr",
"density": 2.594487441929059,
"density_atomic": 0.07310913222615972,
"volume": 2626.2109007949493,
"volume_molar": 8.237193598975825,
"formula_full": "Na16 Pr8 N40 O128",
"formula_reduced": "Na2PrN5O16",
"formula_anonymous": "AB2C5D16",
"energy": -1271.88661061,
"energy_per_atom": -6.624409430260417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1183.95061061,
"band_gap": 0.4663,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0301437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.337000Z",
"spacegroup": 13
},
{
"id": "mp-1043567",
"created_at": "2022-09-04T14:44:18.456053Z",
"structure_string": "Sr4 Cu4 W2 O14\n1.0\n13.067256 3.739112 0.000000\n-13.067256 3.739112 0.000000\n0.000000 3.676236 3.772520\nSr Cu W O\n4 4 2 14\ndirect\n0.385087 0.154964 0.972542 Sr\n0.650852 0.882015 0.991608 Sr\n0.882015 0.650852 0.991608 Sr\n0.154964 0.385087 0.972542 Sr\n0.961075 0.582243 0.480369 Cu\n0.075700 0.454627 0.482526 Cu\n0.454627 0.075700 0.482526 Cu\n0.582243 0.961075 0.480369 Cu\n0.194695 0.194695 0.443648 W\n0.763795 0.763795 0.584305 W\n0.378250 0.378250 0.947198 O\n0.828373 0.828373 0.895117 O\n0.695729 0.345993 0.479227 O\n0.840884 0.191146 0.983647 O\n0.191146 0.840884 0.983647 O\n0.345993 0.695729 0.479227 O\n0.194697 0.848496 0.478467 O\n0.341889 0.688551 0.984264 O\n0.688551 0.341889 0.984264 O\n0.848496 0.194697 0.478467 O\n0.331318 0.199384 0.480440 O\n0.718579 0.853006 0.449638 O\n0.853006 0.718579 0.449638 O\n0.199384 0.331318 0.480440 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-O-Sr-W",
"density": 5.388745881287657,
"density_atomic": 0.06510237340398295,
"volume": 368.6501542896389,
"volume_molar": 9.250263001366347,
"formula_full": "Sr4 Cu4 W2 O14",
"formula_reduced": "Sr2Cu2WO7",
"formula_anonymous": "AB2C2D7",
"energy": -161.90927201,
"energy_per_atom": -6.746219667083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.41527201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0228277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.409000Z",
"spacegroup": 8
},
{
"id": "mp-1037467",
"created_at": "2022-09-04T14:44:18.473873Z",
"structure_string": "Mg30 Ti1 Ni1 O32\n1.0\n8.515822 0.000000 0.000000\n0.000000 8.515822 0.000000\n0.000000 0.000000 8.560973\nMg Ti Ni O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243881 0.243881 0.000000 Mg\n0.243881 0.756119 0.000000 Mg\n0.756119 0.243881 0.000000 Mg\n0.756119 0.756119 0.000000 Mg\n0.248486 0.248486 0.500000 Mg\n0.248486 0.751514 0.500000 Mg\n0.751514 0.248486 0.500000 Mg\n0.751514 0.751514 0.500000 Mg\n0.000000 0.246147 0.248817 Mg\n0.000000 0.753853 0.248817 Mg\n0.500000 0.247021 0.252356 Mg\n0.500000 0.752979 0.252356 Mg\n0.000000 0.246147 0.751183 Mg\n0.000000 0.753853 0.751183 Mg\n0.500000 0.247021 0.747644 Mg\n0.500000 0.752979 0.747644 Mg\n0.246147 0.000000 0.248817 Mg\n0.247021 0.500000 0.252356 Mg\n0.753853 0.000000 0.248817 Mg\n0.752979 0.500000 0.252356 Mg\n0.246147 0.000000 0.751183 Mg\n0.247021 0.500000 0.747644 Mg\n0.753853 0.000000 0.751183 Mg\n0.752979 0.500000 0.747644 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.266712 O\n0.000000 0.500000 0.249969 O\n0.500000 0.000000 0.249969 O\n0.500000 0.500000 0.248702 O\n0.000000 0.000000 0.733288 O\n0.000000 0.500000 0.750031 O\n0.500000 0.000000 0.750031 O\n0.500000 0.500000 0.751298 O\n0.250543 0.250543 0.248988 O\n0.250543 0.749457 0.248988 O\n0.749457 0.250543 0.248988 O\n0.749457 0.749457 0.248988 O\n0.250543 0.250543 0.751012 O\n0.250543 0.749457 0.751012 O\n0.749457 0.250543 0.751012 O\n0.749457 0.749457 0.751012 O\n0.000000 0.261431 0.000000 O\n0.000000 0.738569 0.000000 O\n0.500000 0.256743 0.000000 O\n0.500000 0.743257 0.000000 O\n0.000000 0.253306 0.500000 O\n0.000000 0.746694 0.500000 O\n0.500000 0.251455 0.500000 O\n0.500000 0.748545 0.500000 O\n0.261431 0.000000 0.000000 O\n0.256743 0.500000 0.000000 O\n0.738569 0.000000 0.000000 O\n0.743257 0.500000 0.000000 O\n0.253306 0.000000 0.500000 O\n0.251455 0.500000 0.500000 O\n0.746694 0.000000 0.500000 O\n0.748545 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Ti",
"density": 3.60465091252977,
"density_atomic": 0.10308695140094261,
"volume": 620.8351215187337,
"volume_molar": 5.841807016464874,
"formula_full": "Mg30 Ti1 Ni1 O32",
"formula_reduced": "Mg30TiNiO32",
"formula_anonymous": "ABC30D32",
"energy": -409.84594902,
"energy_per_atom": -6.4038429534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.32094902,
"band_gap": 0.2083000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.169000Z",
"spacegroup": 123
},
{
"id": "mp-770762",
"created_at": "2022-09-04T14:44:18.536282Z",
"structure_string": "La7 Fe2 O16\n1.0\n5.408684 5.349892 0.000000\n-5.408684 5.349892 0.000000\n0.000000 2.684169 6.413852\nLa Fe O\n7 2 16\ndirect\n0.804379 0.804379 0.775394 La\n0.821332 0.318634 0.721924 La\n0.681728 0.182132 0.268306 La\n0.322842 0.322842 0.721672 La\n0.318634 0.821332 0.721924 La\n0.182132 0.681728 0.268306 La\n0.180085 0.180085 0.274762 La\n0.998285 0.998285 0.006110 Fe\n0.498275 0.498275 0.007712 Fe\n0.935710 0.935710 0.305732 O\n0.010091 0.763282 0.987816 O\n0.007139 0.244894 0.990452 O\n0.941773 0.367790 0.380071 O\n0.587037 0.104901 0.621221 O\n0.741194 0.494190 0.995986 O\n0.763282 0.010091 0.987816 O\n0.573407 0.573407 0.703820 O\n0.405808 0.405808 0.319306 O\n0.495811 0.257476 0.997212 O\n0.494190 0.741194 0.995986 O\n0.367790 0.941773 0.380071 O\n0.104901 0.587037 0.621221 O\n0.244894 0.007139 0.990452 O\n0.080804 0.080804 0.683517 O\n0.257476 0.495811 0.997212 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"La",
"Fe",
"O"
],
"chemical_system": "Fe-La-O",
"density": 5.994795872742111,
"density_atomic": 0.06735261391316108,
"volume": 371.1808428435004,
"volume_molar": 8.941213132075992,
"formula_full": "La7 Fe2 O16",
"formula_reduced": "La7(FeO8)2",
"formula_anonymous": "A2B7C16",
"energy": -204.65151744,
"energy_per_atom": -8.1860606976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.14751744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0004195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.352000Z",
"spacegroup": 8
},
{
"id": "mp-1183723",
"created_at": "2022-09-04T14:44:19.155579Z",
"structure_string": "Cr3 H1\n1.0\n-1.594436 1.594436 3.990248\n1.594436 -1.594436 3.990248\n1.594436 1.594436 -3.990248\nCr H\n3 1\ndirect\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cr",
"H"
],
"chemical_system": "Cr-H",
"density": 6.424869130177965,
"density_atomic": 0.09857934503369359,
"volume": 40.576451371560985,
"volume_molar": 6.108927542520884,
"formula_full": "Cr3 H1",
"formula_reduced": "Cr3H",
"formula_anonymous": "AB3",
"energy": -29.43605671,
"energy_per_atom": -7.3590141775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.25705671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1112839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.767000Z",
"spacegroup": 139
},
{
"id": "mp-1100561",
"created_at": "2022-09-04T14:44:18.448186Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.896339 0.000000 0.000000\n0.000000 5.205769 0.000000\n0.000000 2.385561 19.287520\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.883902 0.873404 Li\n0.500000 0.605812 0.619682 Li\n0.500000 0.380826 0.378250 Li\n0.500000 0.126587 0.127757 Li\n0.000000 0.367993 0.875108 Li\n0.000000 0.119983 0.618290 Li\n0.000000 0.886516 0.380438 Li\n0.000000 0.626046 0.126459 Li\n0.000000 0.500482 0.499095 Li\n0.000000 0.999804 0.001055 Mn\n0.000000 0.746324 0.748215 Mn\n0.000000 0.252216 0.252062 Co\n0.500000 0.500513 0.000287 Co\n0.500000 0.246829 0.747134 Co\n0.500000 0.000058 0.499592 Co\n0.500000 0.751987 0.252555 Co\n0.500000 0.165108 0.942962 O\n0.500000 0.922734 0.692560 O\n0.500000 0.738551 0.446700 O\n0.500000 0.438757 0.194482 O\n0.000000 0.657753 0.943120 O\n0.000000 0.412463 0.686377 O\n0.000000 0.169262 0.444681 O\n0.000000 0.936897 0.194687 O\n0.500000 0.569446 0.804877 O\n0.500000 0.263089 0.552074 O\n0.500000 0.069312 0.308427 O\n0.500000 0.835106 0.059115 O\n0.000000 0.083596 0.808265 O\n0.000000 0.831468 0.554506 O\n0.000000 0.566765 0.310356 O\n0.000000 0.343817 0.057426 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.128360368670942,
"density_atomic": 0.1100371424856619,
"volume": 290.8108960042258,
"volume_molar": 5.472825469622405,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.46219131,
"energy_per_atom": -6.4831934784375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.94419131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8631616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.302000Z",
"spacegroup": 6
},
{
"id": "mp-26379",
"created_at": "2022-09-04T14:44:18.452414Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n5.006199 0.000000 0.000000\n0.255046 6.056438 0.000000\n0.261582 2.358659 8.663537\nLi Mn P O\n2 2 4 14\ndirect\n0.794824 0.199418 0.471326 Li\n0.205176 0.800582 0.528674 Li\n0.748642 0.532833 0.752442 Mn\n0.251358 0.467167 0.247558 Mn\n0.222167 0.789316 0.865756 P\n0.276860 0.244903 0.663197 P\n0.777833 0.210684 0.134244 P\n0.723140 0.755097 0.336803 P\n0.720412 0.305412 0.966578 O\n0.084354 0.447815 0.666827 O\n0.934071 0.764640 0.816793 O\n0.915646 0.552185 0.333173 O\n0.790813 0.862147 0.465608 O\n0.065929 0.235360 0.183207 O\n0.751463 0.935346 0.170274 O\n0.570200 0.324063 0.647279 O\n0.579097 0.286344 0.248151 O\n0.209187 0.137853 0.534392 O\n0.429800 0.675937 0.352721 O\n0.248537 0.064654 0.829726 O\n0.279588 0.694588 0.033422 O\n0.420903 0.713656 0.751849 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.981559438846427,
"density_atomic": 0.08375332576855449,
"volume": 262.67613611900276,
"volume_molar": 7.190330300007067,
"formula_full": "Li2 Mn2 P4 O14",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -169.27972858,
"energy_per_atom": -7.694533117272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.32572858,
"band_gap": 1.7152,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0042163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.508000Z",
"spacegroup": 2
},
{
"id": "mp-1350656",
"created_at": "2022-09-04T14:44:20.772196Z",
"structure_string": "Y8 Mn12 O36\n1.0\n5.246808 0.000000 0.000000\n0.000000 7.535072 0.000000\n0.000000 0.000000 16.086056\nY Mn O\n8 12 36\ndirect\n0.983095 0.750000 0.312747 Y\n0.990649 0.750000 0.985681 Y\n0.483095 0.250000 0.187253 Y\n0.490649 0.250000 0.514319 Y\n0.509351 0.750000 0.485681 Y\n0.516905 0.750000 0.812747 Y\n0.009351 0.250000 0.014319 Y\n0.016905 0.250000 0.687253 Y\n0.500000 0.000000 0.000000 Mn\n0.495668 0.004866 0.332909 Mn\n0.504332 0.995134 0.667091 Mn\n0.995668 0.995134 0.167091 Mn\n0.000000 0.000000 0.500000 Mn\n0.004332 0.004866 0.832909 Mn\n0.995668 0.504866 0.167091 Mn\n0.000000 0.500000 0.500000 Mn\n0.004332 0.495134 0.832909 Mn\n0.500000 0.500000 0.000000 Mn\n0.495668 0.495134 0.332909 Mn\n0.504332 0.504866 0.667091 Mn\n0.286255 0.061779 0.095292 O\n0.311530 0.027800 0.436993 O\n0.295989 0.044758 0.763804 O\n0.811530 0.972200 0.063007 O\n0.786255 0.938221 0.404708 O\n0.795989 0.955242 0.736196 O\n0.204011 0.455242 0.263804 O\n0.213745 0.438221 0.595292 O\n0.188470 0.472200 0.936993 O\n0.704011 0.544758 0.236196 O\n0.688470 0.527800 0.563007 O\n0.713745 0.561779 0.904708 O\n0.704011 0.955242 0.236196 O\n0.688470 0.972200 0.563007 O\n0.713745 0.938221 0.904708 O\n0.204011 0.044758 0.263804 O\n0.213745 0.061779 0.595292 O\n0.188470 0.027800 0.936993 O\n0.811530 0.527800 0.063007 O\n0.786255 0.561779 0.404708 O\n0.795989 0.544758 0.736196 O\n0.286255 0.438221 0.095292 O\n0.311530 0.472200 0.436993 O\n0.295989 0.455242 0.763804 O\n0.906184 0.250000 0.156728 O\n0.915817 0.250000 0.496363 O\n0.914464 0.250000 0.827689 O\n0.415817 0.750000 0.003637 O\n0.406184 0.750000 0.343272 O\n0.414464 0.750000 0.672311 O\n0.085536 0.750000 0.172311 O\n0.084183 0.750000 0.503637 O\n0.093816 0.750000 0.843272 O\n0.585536 0.250000 0.327689 O\n0.593816 0.250000 0.656728 O\n0.584183 0.250000 0.996363 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Y",
"Mn",
"O"
],
"chemical_system": "Mn-O-Y",
"density": 5.0823816767746886,
"density_atomic": 0.08805537525324575,
"volume": 635.96344730739,
"volume_molar": 6.839038210535616,
"formula_full": "Y8 Mn12 O36",
"formula_reduced": "Y2Mn3O9",
"formula_anonymous": "A2B3C9",
"energy": -481.25787179,
"energy_per_atom": -8.593890567678573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.50987179,
"band_gap": 0.4674,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.999962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.403000Z",
"spacegroup": 62
},
{
"id": "mp-760235",
"created_at": "2022-09-04T14:44:18.777751Z",
"structure_string": "Na12 Co8 O16\n1.0\n5.639402 0.000000 0.000000\n0.000000 8.604237 0.000000\n0.000000 0.000000 10.092272\nNa Co O\n12 8 16\ndirect\n0.039059 0.146148 0.100940 Na\n0.039059 0.146148 0.399060 Na\n0.137366 0.822070 0.250000 Na\n0.362634 0.322070 0.750000 Na\n0.460941 0.646148 0.899060 Na\n0.460941 0.646148 0.600940 Na\n0.539059 0.353852 0.100940 Na\n0.539059 0.353852 0.399060 Na\n0.637366 0.677930 0.250000 Na\n0.862634 0.177930 0.750000 Na\n0.960941 0.853852 0.600940 Na\n0.960941 0.853852 0.899060 Na\n0.044294 0.486896 0.119472 Co\n0.044294 0.486896 0.380528 Co\n0.455706 0.986896 0.880528 Co\n0.455706 0.986896 0.619472 Co\n0.544294 0.013104 0.119472 Co\n0.544294 0.013104 0.380528 Co\n0.955706 0.513104 0.619472 Co\n0.955706 0.513104 0.880528 Co\n0.125524 0.636318 0.750000 O\n0.203616 0.399172 0.532212 O\n0.203616 0.399172 0.967788 O\n0.228292 0.056938 0.750000 O\n0.271708 0.556938 0.250000 O\n0.296384 0.899172 0.032212 O\n0.296384 0.899172 0.467788 O\n0.374476 0.136318 0.250000 O\n0.625524 0.863682 0.750000 O\n0.703616 0.100828 0.532212 O\n0.703616 0.100828 0.967788 O\n0.728292 0.443062 0.750000 O\n0.771708 0.943062 0.250000 O\n0.796384 0.600828 0.032212 O\n0.796384 0.600828 0.467788 O\n0.874476 0.363682 0.250000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.4022005600605727,
"density_atomic": 0.07351367527738119,
"volume": 489.7048047749633,
"volume_molar": 8.191864625564303,
"formula_full": "Na12 Co8 O16",
"formula_reduced": "Na3(CoO2)2",
"formula_anonymous": "A2B3C4",
"energy": -202.90315674,
"energy_per_atom": -5.636198798333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.80715674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9993805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.188000Z",
"spacegroup": 62
},
{
"id": "mp-1042652",
"created_at": "2022-09-04T14:44:18.782660Z",
"structure_string": "Mn8 Zn8 Bi8 O40\n1.0\n5.322443 0.000000 0.000000\n0.000000 10.750183 0.000000\n0.000000 0.000000 15.267457\nMn Zn Bi O\n8 8 8 40\ndirect\n0.966062 0.395509 0.406574 Mn\n0.533938 0.895509 0.593426 Mn\n0.033938 0.604491 0.593426 Mn\n0.466062 0.104491 0.406574 Mn\n0.033938 0.104491 0.906574 Mn\n0.966062 0.895509 0.093426 Mn\n0.533938 0.395509 0.906574 Mn\n0.466062 0.604491 0.093426 Mn\n0.479285 0.360011 0.541749 Zn\n0.979285 0.139989 0.541749 Zn\n0.979285 0.639989 0.958251 Zn\n0.020715 0.360011 0.041749 Zn\n0.520715 0.139989 0.041749 Zn\n0.020715 0.860011 0.458251 Zn\n0.520715 0.639989 0.458251 Zn\n0.479285 0.860011 0.958251 Zn\n0.990903 0.855863 0.774513 Bi\n0.009097 0.144137 0.225487 Bi\n0.509097 0.355863 0.225487 Bi\n0.009097 0.644137 0.274513 Bi\n0.490903 0.144137 0.725487 Bi\n0.490903 0.644137 0.774513 Bi\n0.509097 0.855863 0.274513 Bi\n0.990903 0.355863 0.725487 Bi\n0.919036 0.334700 0.302377 O\n0.316246 0.044159 0.943795 O\n0.183754 0.544159 0.056205 O\n0.302988 0.781843 0.853948 O\n0.197012 0.281843 0.146052 O\n0.919036 0.834700 0.197623 O\n0.197012 0.781843 0.353948 O\n0.580964 0.834700 0.697623 O\n0.316246 0.544159 0.556205 O\n0.080964 0.665300 0.697623 O\n0.580964 0.334700 0.802377 O\n0.637854 0.197017 0.475553 O\n0.816246 0.955841 0.556205 O\n0.697012 0.718157 0.353948 O\n0.165558 0.020553 0.119209 O\n0.816246 0.455841 0.943795 O\n0.080964 0.165300 0.802377 O\n0.802988 0.218157 0.646052 O\n0.137854 0.802983 0.024447 O\n0.183754 0.044159 0.443795 O\n0.362146 0.802983 0.524447 O\n0.834442 0.979447 0.880791 O\n0.697012 0.218157 0.146052 O\n0.665558 0.979447 0.380791 O\n0.362146 0.302983 0.975553 O\n0.137854 0.302983 0.475553 O\n0.683754 0.455841 0.443795 O\n0.683754 0.955841 0.056205 O\n0.665558 0.479447 0.119209 O\n0.862146 0.697017 0.524447 O\n0.862146 0.197017 0.975553 O\n0.637854 0.697017 0.024447 O\n0.834442 0.479447 0.619209 O\n0.802988 0.718157 0.853948 O\n0.302988 0.281843 0.646052 O\n0.165558 0.520553 0.380791 O\n0.334442 0.520553 0.880791 O\n0.419036 0.165300 0.302377 O\n0.334442 0.020553 0.619209 O\n0.419036 0.665300 0.197623 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O-Zn",
"density": 6.224624878486331,
"density_atomic": 0.07326328572318087,
"volume": 873.5616942136419,
"volume_molar": 8.219861695466609,
"formula_full": "Mn8 Zn8 Bi8 O40",
"formula_reduced": "MnZnBiO5",
"formula_anonymous": "ABCD5",
"energy": -408.46175347,
"energy_per_atom": -6.38221489796875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.63775347,
"band_gap": 0.8815,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0042459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.064000Z",
"spacegroup": 61
},
{
"id": "mp-1216975",
"created_at": "2022-09-04T14:44:18.804568Z",
"structure_string": "Ti1 Cr3 Te4\n1.0\n2.047167 7.149559 0.000000\n-2.047167 7.149559 0.000000\n0.000000 3.482518 6.215766\nTi Cr Te\n1 3 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Cr\n0.252374 0.252374 0.745340 Cr\n0.747626 0.747626 0.254660 Cr\n0.627059 0.627059 0.707315 Te\n0.126204 0.126204 0.206298 Te\n0.873796 0.873796 0.793702 Te\n0.372941 0.372941 0.292685 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"Te"
],
"chemical_system": "Cr-Te-Ti",
"density": 6.518465785362266,
"density_atomic": 0.04396760487434814,
"volume": 181.9521446042518,
"volume_molar": 13.696767829883486,
"formula_full": "Ti1 Cr3 Te4",
"formula_reduced": "TiCr3Te4",
"formula_anonymous": "AB3C4",
"energy": -52.449429390000006,
"energy_per_atom": -6.556178673750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.76142939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8436831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.431000Z",
"spacegroup": 12
},
{
"id": "mp-1099812",
"created_at": "2022-09-04T14:44:18.823894Z",
"structure_string": "Ba16 Sr16 Co8 Cu24 O80\n1.0\n0.037020 0.011028 11.256016\n11.205442 -0.003024 0.038694\n-5.625116 16.228002 -5.632457\nBa Sr Co Cu O\n16 16 8 24 80\ndirect\n0.305993 0.055190 0.117696 Ba\n0.304204 0.059349 0.618031 Ba\n0.305015 0.557224 0.115820 Ba\n0.805809 0.059449 0.117387 Ba\n0.808193 0.552666 0.115685 Ba\n0.189356 0.946402 0.387171 Ba\n0.186905 0.942124 0.878071 Ba\n0.686503 0.437265 0.876393 Ba\n0.053786 0.313315 0.119066 Ba\n0.058590 0.808378 0.115720 Ba\n0.558642 0.310977 0.119714 Ba\n0.554484 0.810570 0.117095 Ba\n0.441322 0.688682 0.385157 Ba\n0.437677 0.690566 0.878597 Ba\n0.938526 0.690189 0.385828 Ba\n0.934201 0.687955 0.875937 Ba\n0.306832 0.552115 0.607964 Sr\n0.808047 0.060273 0.610331 Sr\n0.801989 0.555156 0.607904 Sr\n0.197685 0.445313 0.394499 Sr\n0.191761 0.438426 0.885234 Sr\n0.697195 0.446145 0.394755 Sr\n0.699963 0.948788 0.394012 Sr\n0.689934 0.944113 0.884544 Sr\n0.053316 0.306668 0.608679 Sr\n0.052219 0.799488 0.607129 Sr\n0.558401 0.307538 0.609066 Sr\n0.553691 0.798473 0.608463 Sr\n0.450749 0.199497 0.393910 Sr\n0.440977 0.193657 0.888767 Sr\n0.946518 0.197268 0.394528 Sr\n0.945289 0.197197 0.887538 Sr\n0.990574 0.998332 0.990197 Co\n0.993187 0.493506 0.987781 Co\n0.493748 0.995454 0.989673 Co\n0.503408 0.002404 0.503317 Co\n0.493251 0.494150 0.990557 Co\n0.240491 0.742680 0.985365 Co\n0.741369 0.240879 0.984503 Co\n0.745398 0.748505 0.996287 Co\n0.000847 0.003783 0.505448 Cu\n0.002812 0.500439 0.502759 Cu\n0.502260 0.500422 0.502470 Cu\n0.246151 0.247641 0.994622 Cu\n0.252664 0.252336 0.502779 Cu\n0.252164 0.751063 0.504489 Cu\n0.752743 0.252177 0.502040 Cu\n0.752244 0.754728 0.506567 Cu\n0.118484 0.108089 0.254413 Cu\n0.108946 0.101250 0.747492 Cu\n0.120942 0.600068 0.254738 Cu\n0.114199 0.591001 0.745162 Cu\n0.620627 0.106194 0.257038 Cu\n0.617072 0.094992 0.747950 Cu\n0.619291 0.604053 0.252351 Cu\n0.614762 0.602283 0.746787 Cu\n0.370121 0.393402 0.252780 Cu\n0.361948 0.399048 0.747354 Cu\n0.374874 0.906001 0.258277 Cu\n0.367043 0.903801 0.748800 Cu\n0.870742 0.395326 0.257976 Cu\n0.866850 0.394005 0.744118 Cu\n0.865280 0.903120 0.252137 Cu\n0.858796 0.909052 0.749020 Cu\n0.120702 0.130365 0.499467 O\n0.109290 0.116196 0.995032 O\n0.127914 0.625123 0.501456 O\n0.117280 0.618723 0.991202 O\n0.626731 0.127084 0.497626 O\n0.618596 0.117887 0.989531 O\n0.625860 0.626381 0.500298 O\n0.611255 0.613973 0.995098 O\n0.112403 0.380790 0.995786 O\n0.128326 0.376582 0.504461 O\n0.129138 0.863975 0.996539 O\n0.123177 0.876410 0.508046 O\n0.629474 0.359607 0.995797 O\n0.627687 0.378012 0.505527 O\n0.616452 0.881208 0.997118 O\n0.624345 0.886637 0.508490 O\n0.384941 0.121152 0.499895 O\n0.381299 0.114359 0.994210 O\n0.372716 0.619701 0.500138 O\n0.357296 0.628913 0.992977 O\n0.873283 0.123986 0.497397 O\n0.861512 0.128826 0.992972 O\n0.870954 0.623685 0.500874 O\n0.876103 0.613791 0.992986 O\n0.378827 0.381329 0.996887 O\n0.378682 0.375976 0.504296 O\n0.372828 0.876643 0.998763 O\n0.378879 0.876835 0.508639 O\n0.873702 0.373086 0.996089 O\n0.876734 0.378827 0.506110 O\n0.879153 0.885055 0.997589 O\n0.873602 0.881421 0.508208 O\n0.068286 0.085107 0.142759 O\n0.059809 0.091464 0.638209 O\n0.076164 0.584221 0.145170 O\n0.080784 0.584161 0.637361 O\n0.573980 0.084923 0.146311 O\n0.580763 0.091499 0.640483 O\n0.574390 0.579044 0.140277 O\n0.574704 0.585572 0.637315 O\n0.442396 0.408651 0.362572 O\n0.428661 0.412091 0.860384 O\n0.444155 0.923281 0.368489 O\n0.433281 0.922409 0.860249 O\n0.942423 0.411180 0.367758 O\n0.937750 0.410356 0.855663 O\n0.926984 0.919154 0.362422 O\n0.927452 0.928308 0.862414 O\n0.315971 0.307187 0.139255 O\n0.320715 0.310044 0.636514 O\n0.328076 0.811166 0.149145 O\n0.331998 0.800919 0.642007 O\n0.819359 0.309051 0.147301 O\n0.822005 0.298711 0.634934 O\n0.820522 0.810805 0.138508 O\n0.826626 0.805280 0.641537 O\n0.192136 0.202792 0.363849 O\n0.183787 0.192718 0.860575 O\n0.181328 0.694844 0.363807 O\n0.179425 0.687264 0.857499 O\n0.692340 0.205468 0.365476 O\n0.694940 0.186694 0.859326 O\n0.678019 0.706060 0.359856 O\n0.679043 0.696461 0.859472 O\n0.470091 0.049958 0.261142 O\n0.466861 0.050131 0.758622 O\n0.474546 0.521266 0.249073 O\n0.461185 0.530867 0.741077 O\n0.972499 0.044255 0.262116 O\n0.952338 0.053871 0.750644 O\n0.974007 0.521345 0.250503 O\n0.956224 0.532247 0.736141 O\n0.225701 0.465698 0.262691 O\n0.203962 0.443696 0.748625 O\n0.223082 0.974119 0.251122 O\n0.206400 0.958379 0.736216 O\n0.725717 0.471224 0.264500 O\n0.713704 0.460278 0.740520 O\n0.715206 0.964627 0.259267 O\n0.695995 0.938024 0.745405 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.576784511506165,
"density_atomic": 0.07033670329229662,
"volume": 2047.2952706012184,
"volume_molar": 8.56187520614085,
"formula_full": "Ba16 Sr16 Co8 Cu24 O80",
"formula_reduced": "Ba2Sr2CoCu3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -883.1039088,
"energy_per_atom": -6.132666033333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -815.0399088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9359997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.624000Z",
"spacegroup": 1
}
]
}