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=-nelements&page=11540",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=11538",
"results": [
{
"id": "mp-1194459",
"created_at": "2022-09-04T14:40:15.407387Z",
"structure_string": "Ba1 Mn28\n1.0\n-4.419133 4.419133 4.419133\n4.419133 -4.419133 4.419133\n4.419133 4.419133 -4.419133\nBa Mn\n1 28\ndirect\n0.000000 0.000000 0.000000 Ba\n0.617201 0.000000 0.000000 Mn\n0.000000 0.617201 0.000000 Mn\n0.000000 0.000000 0.617201 Mn\n0.382799 0.382799 0.382799 Mn\n0.391613 0.678478 0.000000 Mn\n0.713135 0.321522 0.321522 Mn\n0.391613 0.000000 0.678478 Mn\n0.678478 0.391613 0.000000 Mn\n0.000000 0.391613 0.678478 Mn\n0.321522 0.713135 0.321522 Mn\n0.321522 0.321522 0.713135 Mn\n0.000000 0.678478 0.391613 Mn\n0.678478 0.000000 0.391613 Mn\n0.608387 0.608387 0.286865 Mn\n0.286865 0.608387 0.608387 Mn\n0.608387 0.286865 0.608387 Mn\n0.387212 0.202241 0.000000 Mn\n0.184971 0.797759 0.797759 Mn\n0.387212 0.000000 0.202241 Mn\n0.202241 0.387212 0.000000 Mn\n0.000000 0.387212 0.202241 Mn\n0.797759 0.184971 0.797759 Mn\n0.797759 0.797759 0.184971 Mn\n0.000000 0.202241 0.387212 Mn\n0.202241 0.000000 0.387212 Mn\n0.612788 0.612788 0.815029 Mn\n0.815029 0.612788 0.612788 Mn\n0.612788 0.815029 0.612788 Mn\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Ba",
"Mn"
],
"chemical_system": "Ba-Mn",
"density": 8.060207722920794,
"density_atomic": 0.08400918842226146,
"volume": 345.20033516137784,
"volume_molar": 7.1684310646241185,
"formula_full": "Ba1 Mn28",
"formula_reduced": "BaMn28",
"formula_anonymous": "AB28",
"energy": -252.63981105,
"energy_per_atom": -8.711717622413794,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.63981105,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8826635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.236000Z",
"spacegroup": 217
},
{
"id": "mp-1178531",
"created_at": "2022-09-04T14:40:06.857535Z",
"structure_string": "Ba32 O32\n1.0\n3.925315 0.000000 0.000000\n0.000000 6.835597 0.000000\n0.000000 0.000000 52.660883\nBa O\n32 32\ndirect\n0.748178 0.030752 0.250000 Ba\n0.249725 0.034492 0.562739 Ba\n0.249725 0.034492 0.937261 Ba\n0.748354 0.169383 0.625213 Ba\n0.748354 0.169383 0.874787 Ba\n0.250642 0.190263 0.187505 Ba\n0.250642 0.190263 0.312495 Ba\n0.751336 0.250000 0.000000 Ba\n0.751336 0.250000 0.500000 Ba\n0.250642 0.309737 0.687505 Ba\n0.250642 0.309737 0.812495 Ba\n0.748354 0.330617 0.125213 Ba\n0.748354 0.330617 0.374787 Ba\n0.249725 0.465508 0.062739 Ba\n0.249725 0.465508 0.437261 Ba\n0.748178 0.469248 0.750000 Ba\n0.251822 0.530752 0.250000 Ba\n0.750275 0.534492 0.937261 Ba\n0.750275 0.534492 0.562739 Ba\n0.251646 0.669383 0.625213 Ba\n0.251646 0.669383 0.874787 Ba\n0.749358 0.690263 0.187505 Ba\n0.749358 0.690263 0.312495 Ba\n0.248664 0.750000 0.000000 Ba\n0.248664 0.750000 0.500000 Ba\n0.749358 0.809737 0.687505 Ba\n0.749358 0.809737 0.812495 Ba\n0.251646 0.830617 0.125213 Ba\n0.251646 0.830617 0.374787 Ba\n0.750275 0.965508 0.437261 Ba\n0.750275 0.965508 0.062739 Ba\n0.251822 0.969248 0.750000 Ba\n0.250331 0.089148 0.030746 O\n0.243633 0.158443 0.094386 O\n0.767451 0.010952 0.156321 O\n0.243633 0.158443 0.405614 O\n0.767451 0.010952 0.343679 O\n0.250331 0.089148 0.469254 O\n0.758313 0.139830 0.718328 O\n0.758313 0.139830 0.781672 O\n0.758313 0.360170 0.218328 O\n0.250331 0.410852 0.530746 O\n0.250331 0.410852 0.969254 O\n0.767451 0.489048 0.656321 O\n0.758313 0.360170 0.281672 O\n0.243633 0.341557 0.594386 O\n0.243633 0.341557 0.905614 O\n0.767451 0.489048 0.843679 O\n0.232549 0.510952 0.156321 O\n0.232549 0.510952 0.343679 O\n0.241687 0.639830 0.718328 O\n0.749669 0.589148 0.030746 O\n0.241687 0.639830 0.781672 O\n0.756367 0.658443 0.405614 O\n0.749669 0.589148 0.469254 O\n0.756367 0.658443 0.094386 O\n0.241687 0.860170 0.218328 O\n0.241687 0.860170 0.281672 O\n0.756367 0.841557 0.594386 O\n0.232549 0.989048 0.656321 O\n0.232549 0.989048 0.843679 O\n0.756367 0.841557 0.905614 O\n0.749669 0.910852 0.969254 O\n0.749669 0.910852 0.530746 O\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Ba",
"O"
],
"chemical_system": "Ba-O",
"density": 5.7660302080202195,
"density_atomic": 0.04529402053541942,
"volume": 1412.990042470456,
"volume_molar": 13.295663950367913,
"formula_full": "Ba32 O32",
"formula_reduced": "BaO",
"formula_anonymous": "AB",
"energy": -399.17881595,
"energy_per_atom": -6.23716899921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.19481595,
"band_gap": 2.2831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.188000Z",
"spacegroup": 57
},
{
"id": "mp-1002210",
"created_at": "2022-09-04T14:40:16.634195Z",
"structure_string": "Eu1 S1\n1.0\n3.555929 0.000000 0.000000\n0.000000 3.555929 0.000000\n0.000000 0.000000 3.555929\nEu S\n1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Eu",
"S"
],
"chemical_system": "Eu-S",
"density": 6.796356018121449,
"density_atomic": 0.04448061187132955,
"volume": 44.96341025580903,
"volume_molar": 13.53879928050548,
"formula_full": "Eu1 S1",
"formula_reduced": "EuS",
"formula_anonymous": "AB",
"energy": -18.54140414,
"energy_per_atom": -9.27070207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.03840414,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0005199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.643000Z",
"spacegroup": 221
},
{
"id": "mp-16932",
"created_at": "2022-09-04T14:40:12.384759Z",
"structure_string": "Th2 Co17\n1.0\n4.724459 -4.185425 0.000000\n4.724459 4.185425 0.000000\n1.016567 0.000000 6.229357\nTh Co\n2 17\ndirect\n0.656490 0.656490 0.656490 Th\n0.343510 0.343510 0.343510 Th\n0.345234 0.345234 0.852629 Co\n0.852629 0.345234 0.345234 Co\n0.096951 0.096951 0.096951 Co\n0.903049 0.903049 0.903049 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.715380 0.284620 0.000000 Co\n0.284620 0.000000 0.715380 Co\n0.000000 0.715380 0.284620 Co\n0.284620 0.715380 0.000000 Co\n0.715380 0.000000 0.284620 Co\n0.000000 0.284620 0.715380 Co\n0.147371 0.654766 0.654766 Co\n0.654766 0.654766 0.147371 Co\n0.654766 0.147371 0.654766 Co\n0.345234 0.852629 0.345234 Co\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Th",
"Co"
],
"chemical_system": "Co-Th",
"density": 9.88099220646734,
"density_atomic": 0.07712385618117455,
"volume": 246.35697617824482,
"volume_molar": 7.8084020408071435,
"formula_full": "Th2 Co17",
"formula_reduced": "Th2Co17",
"formula_anonymous": "A2B17",
"energy": -137.87702386,
"energy_per_atom": -7.25668546631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.87702386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.3879422,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.894000Z",
"spacegroup": 166
},
{
"id": "mp-1039536",
"created_at": "2022-09-04T14:40:15.154703Z",
"structure_string": "Ca3 Mg3\n1.0\n1.843700 -3.193381 0.000000\n1.843700 3.193381 0.000000\n0.000000 0.000000 16.781714\nCa Mg\n3 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.805774 Ca\n0.666667 0.333333 0.194226 Ca\n0.000000 0.000000 0.642377 Mg\n0.666667 0.333333 0.500000 Mg\n0.000000 0.000000 0.357623 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.623058814996659,
"density_atomic": 0.030362948756803707,
"volume": 197.60926542602436,
"volume_molar": 19.83384686459533,
"formula_full": "Ca3 Mg3",
"formula_reduced": "CaMg",
"formula_anonymous": "AB",
"energy": -10.25470916,
"energy_per_atom": -1.7091181933333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.25470916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0710989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.479000Z",
"spacegroup": 187
},
{
"id": "mp-733797",
"created_at": "2022-09-04T14:40:15.146692Z",
"structure_string": "Cl4 O24\n1.0\n6.057677 0.000000 0.000000\n0.000000 6.652132 0.000000\n0.000000 0.000000 10.682122\nCl O\n4 24\ndirect\n0.572683 0.493125 0.250000 Cl\n0.072683 0.006875 0.250000 Cl\n0.427317 0.506875 0.750000 Cl\n0.927317 0.993125 0.750000 Cl\n0.587290 0.273301 0.250000 O\n0.087290 0.226699 0.250000 O\n0.412710 0.726699 0.750000 O\n0.912710 0.773301 0.750000 O\n0.789251 0.585461 0.250000 O\n0.289251 0.914539 0.250000 O\n0.210749 0.414539 0.750000 O\n0.710749 0.085461 0.750000 O\n0.451882 0.554628 0.138070 O\n0.951882 0.945372 0.361930 O\n0.548118 0.445372 0.638070 O\n0.048118 0.054628 0.861930 O\n0.548118 0.445372 0.861930 O\n0.048118 0.054628 0.638070 O\n0.451882 0.554628 0.361930 O\n0.951882 0.945372 0.138070 O\n0.480773 0.085471 0.014842 O\n0.980773 0.414529 0.485158 O\n0.519227 0.914529 0.514842 O\n0.019227 0.585471 0.985158 O\n0.519227 0.914529 0.985158 O\n0.019227 0.585471 0.514842 O\n0.480773 0.085471 0.485158 O\n0.980773 0.414529 0.014842 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Cl",
"O"
],
"chemical_system": "Cl-O",
"density": 2.028351380767792,
"density_atomic": 0.06504793685601969,
"volume": 430.4517768484584,
"volume_molar": 9.258004252048305,
"formula_full": "Cl4 O24",
"formula_reduced": "ClO6",
"formula_anonymous": "AB6",
"energy": -122.52065812,
"energy_per_atom": -4.37573779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.65665812,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.019684,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.539000Z",
"spacegroup": 62
},
{
"id": "mp-570259",
"created_at": "2022-09-04T14:40:07.170818Z",
"structure_string": "Mg1 Cl2\n1.0\n1.838415 -3.184229 0.000000\n1.838415 3.184229 0.000000\n0.000000 0.000000 6.415652\nMg Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.213751 Cl\n0.666667 0.333333 0.786249 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 2.1048326963406794,
"density_atomic": 0.03993949893813001,
"volume": 75.11361133116063,
"volume_molar": 15.078158014272674,
"formula_full": "Mg1 Cl2",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
"energy": -12.091868939999998,
"energy_per_atom": -4.0306229799999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.86386894,
"band_gap": 5.6799,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.872000Z",
"spacegroup": 164
},
{
"id": "mp-11556",
"created_at": "2022-09-04T14:40:13.085178Z",
"structure_string": "Pu2 Ru4\n1.0\n0.000000 3.689523 3.689523\n3.689523 0.000000 3.689523\n3.689523 3.689523 0.000000\nPu Ru\n2 4\ndirect\n0.750000 0.750000 0.750000 Pu\n0.500000 0.500000 0.500000 Pu\n0.125000 0.125000 0.625000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pu",
"Ru"
],
"chemical_system": "Pu-Ru",
"density": 14.75059688084163,
"density_atomic": 0.05973248581688017,
"volume": 100.44785375907499,
"volume_molar": 10.08185190628408,
"formula_full": "Pu2 Ru4",
"formula_reduced": "PuRu2",
"formula_anonymous": "AB2",
"energy": -63.55468468,
"energy_per_atom": -10.592447446666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.55468468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001091,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.898000Z",
"spacegroup": 227
},
{
"id": "mp-1194918",
"created_at": "2022-09-04T14:40:11.859180Z",
"structure_string": "Bi36 Ir9\n1.0\n8.076378 -13.328614 0.000000\n8.076378 13.328614 0.000000\n-13.920109 0.000000 7.007880\nBi Ir\n36 9\ndirect\n0.750994 0.633067 0.049413 Bi\n0.049413 0.750994 0.633067 Bi\n0.633067 0.049413 0.750994 Bi\n0.049413 0.633067 0.750994 Bi\n0.750994 0.049413 0.633067 Bi\n0.633067 0.750994 0.049413 Bi\n0.249006 0.366933 0.950587 Bi\n0.950587 0.249006 0.366933 Bi\n0.366933 0.950587 0.249006 Bi\n0.950587 0.366933 0.249006 Bi\n0.249006 0.950587 0.366933 Bi\n0.366933 0.249006 0.950587 Bi\n0.818583 0.693566 0.329565 Bi\n0.329565 0.818583 0.693566 Bi\n0.693566 0.329565 0.818583 Bi\n0.329565 0.693566 0.818583 Bi\n0.818583 0.329565 0.693566 Bi\n0.693566 0.818583 0.329565 Bi\n0.181417 0.306434 0.670435 Bi\n0.670435 0.181417 0.306434 Bi\n0.306434 0.670435 0.181417 Bi\n0.670435 0.306434 0.181417 Bi\n0.181417 0.670435 0.306434 Bi\n0.306434 0.181417 0.670435 Bi\n0.381017 0.201438 0.381017 Bi\n0.381017 0.381017 0.201438 Bi\n0.201438 0.381017 0.381017 Bi\n0.618983 0.798562 0.618983 Bi\n0.618983 0.618983 0.798562 Bi\n0.798562 0.618983 0.618983 Bi\n0.167858 0.428338 0.167858 Bi\n0.167858 0.167858 0.428338 Bi\n0.428338 0.167858 0.167858 Bi\n0.832142 0.571662 0.832142 Bi\n0.832142 0.832142 0.571662 Bi\n0.571662 0.832142 0.832142 Bi\n0.330783 0.669217 0.500000 Ir\n0.500000 0.330783 0.669217 Ir\n0.669217 0.500000 0.330783 Ir\n0.500000 0.669217 0.330783 Ir\n0.330783 0.500000 0.669217 Ir\n0.669217 0.330783 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n",
"nsites": 45,
"nelements": 2,
"elements": [
"Bi",
"Ir"
],
"chemical_system": "Bi-Ir",
"density": 10.18415477988732,
"density_atomic": 0.029825946437232655,
"volume": 1508.7534638573984,
"volume_molar": 20.190946069970725,
"formula_full": "Bi36 Ir9",
"formula_reduced": "Bi4Ir",
"formula_anonymous": "AB4",
"energy": -220.00206626,
"energy_per_atom": -4.888934805777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.00206626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3629393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.068000Z",
"spacegroup": 166
},
{
"id": "mp-1228211",
"created_at": "2022-09-04T14:40:11.865153Z",
"structure_string": "Ba10 Ga12\n1.0\n-3.922523 -6.794028 0.000000\n-3.922546 6.794041 0.000000\n0.000000 0.000000 -14.625420\nBa Ga\n10 12\ndirect\n0.681261 0.663153 0.250000 Ba\n0.981896 0.318740 0.250000 Ba\n0.336852 0.018109 0.250000 Ba\n0.978640 0.668163 0.750000 Ba\n0.331827 0.310473 0.750000 Ba\n0.689524 0.021356 0.750000 Ba\n0.000012 0.999993 0.997941 Ba\n0.000012 0.999993 0.502059 Ba\n0.666662 0.333336 0.998413 Ba\n0.666662 0.333336 0.501587 Ba\n0.533753 0.869422 0.077407 Ga\n0.335682 0.466241 0.077410 Ga\n0.130571 0.664315 0.077408 Ga\n0.533753 0.869422 0.422593 Ga\n0.335682 0.466241 0.422590 Ga\n0.130571 0.664315 0.422592 Ga\n0.328678 0.865331 0.578138 Ga\n0.134673 0.463336 0.578135 Ga\n0.536669 0.671329 0.578139 Ga\n0.328678 0.865331 0.921862 Ga\n0.134673 0.463336 0.921865 Ga\n0.536669 0.671329 0.921861 Ga\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Ba",
"Ga"
],
"chemical_system": "Ba-Ga",
"density": 4.70758203783911,
"density_atomic": 0.028222131987843152,
"volume": 779.530051431856,
"volume_molar": 21.33836225623944,
"formula_full": "Ba10 Ga12",
"formula_reduced": "Ba5Ga6",
"formula_anonymous": "A5B6",
"energy": -64.57078202,
"energy_per_atom": -2.935035546363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.57078202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8805633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.529000Z",
"spacegroup": 176
},
{
"id": "mp-1009540",
"created_at": "2022-09-04T14:40:16.099792Z",
"structure_string": "Os1 C1\n1.0\n0.000000 2.306215 2.306215\n2.306215 0.000000 2.306215\n2.306215 2.306215 0.000000\nOs C\n1 1\ndirect\n0.000000 0.000000 0.000000 Os\n0.250000 0.250000 0.250000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Os",
"C"
],
"chemical_system": "C-Os",
"density": 13.689521998378321,
"density_atomic": 0.08152684246033595,
"volume": 24.53179762202897,
"volume_molar": 7.386696918784588,
"formula_full": "Os1 C1",
"formula_reduced": "OsC",
"formula_anonymous": "AB",
"energy": -19.02208127,
"energy_per_atom": -9.511040635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.02208127,
"band_gap": 0.1453000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.009000Z",
"spacegroup": 216
},
{
"id": "mp-1095508",
"created_at": "2022-09-04T14:40:16.725409Z",
"structure_string": "Er5 S7\n1.0\n1.886550 6.354893 0.000000\n-1.886550 6.354893 0.000000\n0.000000 2.918362 11.149304\nEr S\n5 7\ndirect\n0.000000 0.000000 0.000000 Er\n0.112313 0.112313 0.577904 Er\n0.887687 0.887687 0.422096 Er\n0.301233 0.301233 0.810854 Er\n0.698767 0.698767 0.189146 Er\n0.500000 0.500000 0.500000 S\n0.659651 0.659651 0.948429 S\n0.340349 0.340349 0.051571 S\n0.959652 0.959652 0.784620 S\n0.040348 0.040348 0.215380 S\n0.259398 0.259398 0.352668 S\n0.740602 0.740602 0.647332 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Er",
"S"
],
"chemical_system": "Er-S",
"density": 6.58882271995539,
"density_atomic": 0.0448876563291666,
"volume": 267.3340731358873,
"volume_molar": 13.416028486403734,
"formula_full": "Er5 S7",
"formula_reduced": "Er5S7",
"formula_anonymous": "A5B7",
"energy": -80.00218885,
"energy_per_atom": -6.666849070833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.48118885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0878372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.220000Z",
"spacegroup": 12
}
]
}