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=-formula_anonymous&page=11516",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=11514",
"results": [
{
"id": "mp-1013796",
"created_at": "2022-09-04T14:46:30.218463Z",
"structure_string": "Li12 Ni8 Ge12 O48\n1.0\n-5.925632 5.925632 5.925632\n5.925632 -5.925632 5.925632\n5.925632 5.925632 -5.925632\nLi Ni Ge O\n12 8 12 48\ndirect\n0.750000 0.625000 0.875000 Li\n0.250000 0.875000 0.625000 Li\n0.625000 0.250000 0.875000 Li\n0.875000 0.750000 0.625000 Li\n0.875000 0.625000 0.250000 Li\n0.625000 0.875000 0.750000 Li\n0.250000 0.375000 0.125000 Li\n0.750000 0.125000 0.375000 Li\n0.375000 0.750000 0.125000 Li\n0.125000 0.250000 0.375000 Li\n0.125000 0.375000 0.750000 Li\n0.375000 0.125000 0.250000 Li\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.375000 0.625000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.250000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.522983 0.403709 0.824217 O\n0.824217 0.522983 0.403709 O\n0.801234 0.880726 0.977017 O\n0.420508 0.096291 0.619274 O\n0.880726 0.403709 0.079492 O\n0.675783 0.079492 0.698766 O\n0.824217 0.801234 0.420508 O\n0.403709 0.824217 0.522983 O\n0.619274 0.698766 0.522983 O\n0.420508 0.824217 0.801234 O\n0.403709 0.079492 0.880726 O\n0.096291 0.977017 0.675783 O\n0.977017 0.675783 0.096291 O\n0.801234 0.420508 0.824217 O\n0.522983 0.619274 0.698766 O\n0.698766 0.522983 0.619274 O\n0.079492 0.880726 0.403709 O\n0.977017 0.801234 0.880726 O\n0.079492 0.698766 0.675783 O\n0.380726 0.301234 0.477017 O\n0.619274 0.420508 0.096291 O\n0.096291 0.619274 0.420508 O\n0.698766 0.675783 0.079492 O\n0.675783 0.096291 0.977017 O\n0.477017 0.596291 0.175783 O\n0.175783 0.477017 0.596291 O\n0.198766 0.119274 0.022983 O\n0.579492 0.903709 0.380726 O\n0.119274 0.596291 0.920508 O\n0.324217 0.920508 0.301234 O\n0.175783 0.198766 0.579492 O\n0.596291 0.175783 0.477017 O\n0.324217 0.903709 0.022983 O\n0.301234 0.324217 0.920508 O\n0.903709 0.380726 0.579492 O\n0.119274 0.022983 0.198766 O\n0.380726 0.579492 0.903709 O\n0.920508 0.301234 0.324217 O\n0.022983 0.198766 0.119274 O\n0.920508 0.119274 0.596291 O\n0.301234 0.477017 0.380726 O\n0.477017 0.380726 0.301234 O\n0.198766 0.579492 0.175783 O\n0.022983 0.324217 0.903709 O\n0.903709 0.022983 0.324217 O\n0.596291 0.920508 0.119274 O\n0.579492 0.175783 0.198766 O\n0.880726 0.977017 0.801234 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Ge",
"O"
],
"chemical_system": "Ge-Li-Ni-O",
"density": 4.374443138689877,
"density_atomic": 0.096122700785957,
"volume": 832.2695819600563,
"volume_molar": 6.26505571603727,
"formula_full": "Li12 Ni8 Ge12 O48",
"formula_reduced": "Li3Ni2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -489.14358664,
"energy_per_atom": -6.114294833000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.83958664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0063332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.920000Z",
"spacegroup": 230
},
{
"id": "mp-1331549",
"created_at": "2022-09-04T14:46:33.054064Z",
"structure_string": "Ca12 Ge12 W8 O48\n1.0\n-6.384040 6.384040 6.384040\n6.384040 -6.384040 6.384040\n6.384040 6.384040 -6.384040\nCa Ge W O\n12 12 8 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.500000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.000000 W\n0.411993 0.808153 0.788615 O\n0.876622 0.396161 0.088007 O\n0.103839 0.980461 0.691847 O\n0.519539 0.623378 0.711385 O\n0.691847 0.088007 0.711385 O\n0.623378 0.711385 0.519539 O\n0.623378 0.411993 0.103839 O\n0.711385 0.519539 0.623378 O\n0.808153 0.519539 0.396161 O\n0.980461 0.788615 0.876622 O\n0.788615 0.876622 0.980461 O\n0.711385 0.691847 0.088007 O\n0.411993 0.103839 0.623378 O\n0.396161 0.808153 0.519539 O\n0.088007 0.711385 0.691847 O\n0.103839 0.623378 0.411993 O\n0.519539 0.396161 0.808153 O\n0.088007 0.876622 0.396161 O\n0.980461 0.691847 0.103839 O\n0.191847 0.480461 0.603839 O\n0.691847 0.103839 0.980461 O\n0.788615 0.411993 0.808153 O\n0.396161 0.088007 0.876622 O\n0.876622 0.980461 0.788615 O\n0.588007 0.191847 0.211385 O\n0.123378 0.603839 0.911993 O\n0.896161 0.019539 0.308153 O\n0.480461 0.376622 0.288615 O\n0.308153 0.911993 0.288615 O\n0.376622 0.288615 0.480461 O\n0.376622 0.588007 0.896161 O\n0.288615 0.480461 0.376622 O\n0.123378 0.019539 0.211385 O\n0.603839 0.911993 0.123378 O\n0.211385 0.588007 0.191847 O\n0.191847 0.211385 0.588007 O\n0.308153 0.896161 0.019539 O\n0.019539 0.308153 0.896161 O\n0.911993 0.123378 0.603839 O\n0.480461 0.603839 0.191847 O\n0.896161 0.376622 0.588007 O\n0.911993 0.288615 0.308153 O\n0.603839 0.191847 0.480461 O\n0.588007 0.896161 0.376622 O\n0.288615 0.308153 0.911993 O\n0.211385 0.123378 0.019539 O\n0.019539 0.211385 0.123378 O\n0.808153 0.788615 0.411993 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Ge",
"W",
"O"
],
"chemical_system": "Ca-Ge-O-W",
"density": 5.7300031922621395,
"density_atomic": 0.07686757800274348,
"volume": 1040.750887157453,
"volume_molar": 7.8344354231963225,
"formula_full": "Ca12 Ge12 W8 O48",
"formula_reduced": "Ca3Ge3(WO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -620.67539011,
"energy_per_atom": -7.758442376374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.19539011,
"band_gap": 2.0729,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9990247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.190000Z",
"spacegroup": 230
},
{
"id": "mp-758310",
"created_at": "2022-09-04T14:46:30.402142Z",
"structure_string": "Li12 Ti8 P12 O48\n1.0\n6.664922 7.243078 0.000000\n-6.664922 7.243078 0.000000\n0.000000 0.993847 9.773079\nLi Ti P O\n12 8 12 48\ndirect\n0.989061 0.505031 0.228803 Li\n0.625086 0.749219 0.797500 Li\n0.787244 0.555551 0.467500 Li\n0.763208 0.736277 0.182468 Li\n0.292861 0.934788 0.975547 Li\n0.000566 0.258653 0.395401 Li\n0.741347 0.999434 0.604599 Li\n0.065212 0.707139 0.024453 Li\n0.263723 0.236792 0.817532 Li\n0.444449 0.212756 0.532500 Li\n0.250781 0.374914 0.202500 Li\n0.494969 0.010939 0.771197 Li\n0.964712 0.251010 0.787654 Ti\n0.251523 0.959545 0.288763 Ti\n0.464348 0.535652 0.500000 Ti\n0.251608 0.748392 0.500000 Ti\n0.751532 0.248468 0.000000 Ti\n0.537860 0.462140 0.000000 Ti\n0.040455 0.748477 0.711237 Ti\n0.748990 0.035288 0.212346 Ti\n0.827437 0.942619 0.901324 P\n0.945416 0.820593 0.402843 P\n0.844918 0.555358 0.927176 P\n0.559941 0.838771 0.427812 P\n0.348883 0.681374 0.806211 P\n0.658101 0.318243 0.695037 P\n0.681757 0.341899 0.304963 P\n0.318626 0.651117 0.193789 P\n0.161229 0.440059 0.572188 P\n0.444642 0.155082 0.072824 P\n0.179407 0.054584 0.597157 P\n0.057381 0.172563 0.098676 P\n0.968317 0.869536 0.863770 O\n0.882171 0.959575 0.345496 O\n0.916812 0.815631 0.561804 O\n0.796554 0.908380 0.057874 O\n0.713662 0.909603 0.813178 O\n0.892806 0.697086 0.341233 O\n0.909454 0.617641 0.792441 O\n0.600615 0.905032 0.552052 O\n0.629726 0.886430 0.288300 O\n0.898776 0.605768 0.056747 O\n0.877227 0.396228 0.925736 O\n0.686530 0.588599 0.926143 O\n0.417777 0.806764 0.844966 O\n0.592515 0.679455 0.441695 O\n0.400471 0.870964 0.417502 O\n0.808729 0.400312 0.353183 O\n0.816553 0.311035 0.669380 O\n0.302935 0.808428 0.156814 O\n0.604648 0.456202 0.626624 O\n0.378029 0.670454 0.646266 O\n0.176703 0.895299 0.630182 O\n0.838917 0.101759 0.875019 O\n0.456004 0.591523 0.131151 O\n0.620191 0.324492 0.854213 O\n0.675508 0.379809 0.145787 O\n0.408477 0.543996 0.868849 O\n0.898241 0.161083 0.124981 O\n0.104701 0.823297 0.369818 O\n0.329546 0.621971 0.353734 O\n0.543798 0.395352 0.373376 O\n0.191572 0.697065 0.843186 O\n0.688965 0.183447 0.330620 O\n0.599688 0.191271 0.646817 O\n0.129036 0.599529 0.582498 O\n0.320545 0.407485 0.558305 O\n0.193236 0.582223 0.155034 O\n0.411401 0.313470 0.073857 O\n0.603772 0.122773 0.074264 O\n0.394232 0.101224 0.943253 O\n0.113570 0.370274 0.711700 O\n0.094968 0.399385 0.447948 O\n0.382359 0.090546 0.207559 O\n0.302914 0.107194 0.658767 O\n0.090397 0.286338 0.186822 O\n0.091620 0.203446 0.942126 O\n0.184369 0.083188 0.438196 O\n0.040425 0.117829 0.654504 O\n0.130464 0.031683 0.136230 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.826075260450351,
"density_atomic": 0.08478330627609425,
"volume": 943.5819799181038,
"volume_molar": 7.102979377082893,
"formula_full": "Li12 Ti8 P12 O48",
"formula_reduced": "Li3Ti2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -617.26601709,
"energy_per_atom": -7.715825213625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.29001709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6551997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.031000Z",
"spacegroup": 5
},
{
"id": "mp-560736",
"created_at": "2022-09-04T14:46:42.271200Z",
"structure_string": "K6 V6 Bi4 O24\n1.0\n7.055214 7.076936 0.000000\n-7.055214 7.076936 0.000000\n0.000000 2.870227 6.699014\nK V Bi O\n6 6 4 24\ndirect\n0.011635 0.988365 0.750000 K\n0.988365 0.011635 0.250000 K\n0.727302 0.272698 0.250000 K\n0.500000 0.500000 0.000000 K\n0.272698 0.727302 0.750000 K\n0.500000 0.500000 0.500000 K\n0.351240 0.133768 0.362534 V\n0.648760 0.866232 0.637466 V\n0.133768 0.351240 0.862534 V\n0.246707 0.753293 0.250000 V\n0.753293 0.246707 0.750000 V\n0.866232 0.648760 0.137466 V\n0.382885 0.085202 0.845851 Bi\n0.085202 0.382885 0.345851 Bi\n0.914798 0.617115 0.654149 Bi\n0.617115 0.914798 0.154149 Bi\n0.240979 0.897864 0.046238 O\n0.013499 0.341665 0.096662 O\n0.708297 0.577788 0.149652 O\n0.182064 0.153322 0.347835 O\n0.604241 0.241678 0.676194 O\n0.658335 0.986501 0.403338 O\n0.075261 0.451842 0.655642 O\n0.759021 0.102136 0.953762 O\n0.817936 0.846678 0.652165 O\n0.548158 0.924739 0.844358 O\n0.395759 0.758322 0.323806 O\n0.102136 0.759021 0.453762 O\n0.924739 0.548158 0.344358 O\n0.577788 0.708297 0.649652 O\n0.451842 0.075261 0.155642 O\n0.241678 0.604241 0.176194 O\n0.291703 0.422212 0.850348 O\n0.422212 0.291703 0.350348 O\n0.897864 0.240979 0.546238 O\n0.153322 0.182064 0.847835 O\n0.341665 0.013499 0.596662 O\n0.986501 0.658335 0.903338 O\n0.758322 0.395759 0.823806 O\n0.846678 0.817936 0.152165 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"V",
"Bi",
"O"
],
"chemical_system": "Bi-K-O-V",
"density": 4.36919522077518,
"density_atomic": 0.05979483210261021,
"volume": 668.9541318781274,
"volume_molar": 10.071339860384219,
"formula_full": "K6 V6 Bi4 O24",
"formula_reduced": "K3V3(BiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -286.42820693,
"energy_per_atom": -7.160705173249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.74020693,
"band_gap": 2.9294,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.633000Z",
"spacegroup": 15
},
{
"id": "mp-15103",
"created_at": "2022-09-04T14:46:34.355367Z",
"structure_string": "Sr12 Y8 Ge12 O48\n1.0\n-6.629743 6.629743 6.629743\n6.629743 -6.629743 6.629743\n6.629743 6.629743 -6.629743\nSr Y Ge O\n12 8 12 48\ndirect\n0.750000 0.125000 0.375000 Sr\n0.250000 0.375000 0.125000 Sr\n0.125000 0.250000 0.375000 Sr\n0.375000 0.750000 0.125000 Sr\n0.750000 0.625000 0.875000 Sr\n0.125000 0.375000 0.750000 Sr\n0.625000 0.875000 0.750000 Sr\n0.250000 0.875000 0.625000 Sr\n0.875000 0.625000 0.250000 Sr\n0.625000 0.250000 0.875000 Sr\n0.875000 0.750000 0.625000 Sr\n0.375000 0.125000 0.250000 Sr\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.125000 0.875000 0.250000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.875000 0.250000 0.125000 Ge\n0.250000 0.125000 0.875000 Ge\n0.750000 0.375000 0.625000 Ge\n0.625000 0.375000 0.250000 Ge\n0.409757 0.802187 0.789800 O\n0.880043 0.392430 0.090243 O\n0.107570 0.987613 0.697813 O\n0.512387 0.619957 0.710200 O\n0.697813 0.090243 0.710200 O\n0.619957 0.710200 0.512387 O\n0.619957 0.409757 0.107570 O\n0.710200 0.512387 0.619957 O\n0.802187 0.512387 0.392430 O\n0.987613 0.789800 0.880043 O\n0.789800 0.880043 0.987613 O\n0.710200 0.697813 0.090243 O\n0.409757 0.107570 0.619957 O\n0.392430 0.802187 0.512387 O\n0.090243 0.710200 0.697813 O\n0.107570 0.619957 0.409757 O\n0.512387 0.392430 0.802187 O\n0.090243 0.880043 0.392430 O\n0.987613 0.697813 0.107570 O\n0.197813 0.487613 0.607570 O\n0.697813 0.107570 0.987613 O\n0.789800 0.409757 0.802187 O\n0.392430 0.090243 0.880043 O\n0.880043 0.987613 0.789800 O\n0.590243 0.197813 0.210200 O\n0.119957 0.607570 0.909757 O\n0.892430 0.012387 0.302187 O\n0.487613 0.380043 0.289800 O\n0.302187 0.909757 0.289800 O\n0.380043 0.289800 0.487613 O\n0.380043 0.590243 0.892430 O\n0.289800 0.487613 0.380043 O\n0.119957 0.012387 0.210200 O\n0.607570 0.909757 0.119957 O\n0.210200 0.590243 0.197813 O\n0.197813 0.210200 0.590243 O\n0.302187 0.892430 0.012387 O\n0.012387 0.302187 0.892430 O\n0.909757 0.119957 0.607570 O\n0.487613 0.607570 0.197813 O\n0.892430 0.380043 0.590243 O\n0.909757 0.289800 0.302187 O\n0.607570 0.197813 0.487613 O\n0.590243 0.892430 0.380043 O\n0.289800 0.302187 0.909757 O\n0.210200 0.119957 0.012387 O\n0.012387 0.210200 0.119957 O\n0.802187 0.789800 0.409757 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sr-Y",
"density": 4.847038636464743,
"density_atomic": 0.0686340956084585,
"volume": 1165.6014301751907,
"volume_molar": 8.774269853215387,
"formula_full": "Sr12 Y8 Ge12 O48",
"formula_reduced": "Sr3Y2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -609.76653968,
"energy_per_atom": -7.622081746000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -576.79053968,
"band_gap": 2.9416,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0358888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.950000Z",
"spacegroup": 230
},
{
"id": "mp-1157313",
"created_at": "2022-09-04T14:46:34.835447Z",
"structure_string": "Y8 Cr12 Si12 O48\n1.0\n-6.235160 6.235160 6.235160\n6.235160 -6.235160 6.235160\n6.235160 6.235160 -6.235160\nY Cr Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.875000 0.750000 0.625000 Cr\n0.875000 0.625000 0.250000 Cr\n0.625000 0.875000 0.750000 Cr\n0.250000 0.875000 0.625000 Cr\n0.750000 0.625000 0.875000 Cr\n0.625000 0.250000 0.875000 Cr\n0.125000 0.250000 0.375000 Cr\n0.125000 0.375000 0.750000 Cr\n0.375000 0.125000 0.250000 Cr\n0.750000 0.125000 0.375000 Cr\n0.250000 0.375000 0.125000 Cr\n0.375000 0.750000 0.125000 Cr\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.591336 0.888054 0.370085 O\n0.370085 0.591336 0.888054 O\n0.278749 0.296719 0.908664 O\n0.482030 0.611946 0.203281 O\n0.296719 0.888054 0.017970 O\n0.129915 0.017970 0.221251 O\n0.370085 0.278749 0.482030 O\n0.888054 0.370085 0.591336 O\n0.203281 0.221251 0.591336 O\n0.482030 0.370085 0.278749 O\n0.888054 0.017970 0.296719 O\n0.611946 0.908664 0.129915 O\n0.908664 0.129915 0.611946 O\n0.278749 0.482030 0.370085 O\n0.591336 0.203281 0.221251 O\n0.221251 0.591336 0.203281 O\n0.017970 0.296719 0.888054 O\n0.908664 0.278749 0.296719 O\n0.017970 0.221251 0.129915 O\n0.796719 0.778749 0.408664 O\n0.296719 0.908664 0.278749 O\n0.611946 0.203281 0.482030 O\n0.221251 0.129915 0.017970 O\n0.129915 0.611946 0.908664 O\n0.408664 0.111946 0.629915 O\n0.629915 0.408664 0.111946 O\n0.721251 0.703281 0.091336 O\n0.517970 0.388054 0.796719 O\n0.703281 0.111946 0.982030 O\n0.870085 0.982030 0.778749 O\n0.629915 0.721251 0.517970 O\n0.111946 0.629915 0.408664 O\n0.870085 0.388054 0.091336 O\n0.778749 0.870085 0.982030 O\n0.388054 0.796719 0.517970 O\n0.703281 0.091336 0.721251 O\n0.796719 0.517970 0.388054 O\n0.982030 0.778749 0.870085 O\n0.091336 0.721251 0.703281 O\n0.982030 0.703281 0.111946 O\n0.778749 0.408664 0.796719 O\n0.408664 0.796719 0.778749 O\n0.721251 0.517970 0.629915 O\n0.091336 0.870085 0.388054 O\n0.388054 0.091336 0.870085 O\n0.111946 0.982030 0.703281 O\n0.517970 0.629915 0.721251 O\n0.203281 0.482030 0.611946 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si-Y",
"density": 4.178988957024427,
"density_atomic": 0.08250631462861668,
"volume": 969.6227538474081,
"volume_molar": 7.299005884709905,
"formula_full": "Y8 Cr12 Si12 O48",
"formula_reduced": "Y2Cr3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -702.70457831,
"energy_per_atom": -8.783807228875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.74057831,
"band_gap": 2.2234,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.9979086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.977000Z",
"spacegroup": 230
},
{
"id": "mp-1364038",
"created_at": "2022-09-04T14:46:34.312499Z",
"structure_string": "Zn12 Si12 Sn8 O48\n1.0\n-6.179540 6.179540 6.179540\n6.179540 -6.179540 6.179540\n6.179540 6.179540 -6.179540\nZn Si Sn O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.586538 0.889734 0.376234 O\n0.376234 0.586538 0.889734 O\n0.289696 0.303196 0.913462 O\n0.486500 0.610266 0.196804 O\n0.303196 0.889734 0.013500 O\n0.123766 0.013500 0.210304 O\n0.376234 0.289696 0.486500 O\n0.889734 0.376234 0.586538 O\n0.196804 0.210304 0.586538 O\n0.486500 0.376234 0.289696 O\n0.889734 0.013500 0.303196 O\n0.610266 0.913462 0.123766 O\n0.913462 0.123766 0.610266 O\n0.289696 0.486500 0.376234 O\n0.586538 0.196804 0.210304 O\n0.210304 0.586538 0.196804 O\n0.013500 0.303196 0.889734 O\n0.913462 0.289696 0.303196 O\n0.013500 0.210304 0.123766 O\n0.803196 0.789696 0.413462 O\n0.196804 0.486500 0.610266 O\n0.610266 0.196804 0.486500 O\n0.210304 0.123766 0.013500 O\n0.123766 0.610266 0.913462 O\n0.413462 0.110266 0.623766 O\n0.623766 0.413462 0.110266 O\n0.710304 0.696804 0.086538 O\n0.513500 0.389734 0.803196 O\n0.696804 0.110266 0.986500 O\n0.876234 0.986500 0.789696 O\n0.623766 0.710304 0.513500 O\n0.110266 0.623766 0.413462 O\n0.876234 0.389734 0.086538 O\n0.789696 0.876234 0.986500 O\n0.389734 0.803196 0.513500 O\n0.696804 0.086538 0.710304 O\n0.803196 0.513500 0.389734 O\n0.986500 0.789696 0.876234 O\n0.086538 0.710304 0.696804 O\n0.986500 0.696804 0.110266 O\n0.789696 0.413462 0.803196 O\n0.413462 0.803196 0.789696 O\n0.710304 0.513500 0.623766 O\n0.086538 0.876234 0.389734 O\n0.389734 0.086538 0.876234 O\n0.110266 0.986500 0.696804 O\n0.513500 0.623766 0.710304 O\n0.303196 0.913462 0.289696 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Sn",
"O"
],
"chemical_system": "O-Si-Sn-Zn",
"density": 4.995460931746101,
"density_atomic": 0.08475426312956398,
"volume": 943.9053216438667,
"volume_molar": 7.10541338881555,
"formula_full": "Zn12 Si12 Sn8 O48",
"formula_reduced": "Zn3Si3(SnO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -525.1413158600001,
"energy_per_atom": -6.564266448250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.16531586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5489272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.580000Z",
"spacegroup": 230
},
{
"id": "mp-1216309",
"created_at": "2022-09-04T14:40:19.272907Z",
"structure_string": "Y8 Mg12 Ge12 O48\n1.0\n-6.208672 6.208672 6.085842\n6.208672 -6.208672 6.085842\n6.208672 6.208672 -6.085842\nY Mg Ge O\n8 12 12 48\ndirect\n0.496461 0.125000 0.871461 Y\n0.253539 0.625000 0.128539 Y\n0.875000 0.246461 0.871461 Y\n0.375000 0.003539 0.128539 Y\n0.753539 0.625000 0.628539 Y\n0.996461 0.125000 0.371461 Y\n0.375000 0.503539 0.628539 Y\n0.875000 0.746461 0.371461 Y\n0.625000 0.875000 0.250000 Mg\n0.125000 0.375000 0.250000 Mg\n0.125000 0.875000 0.750000 Mg\n0.625000 0.375000 0.750000 Mg\n0.125000 0.875000 0.250000 Mg\n0.625000 0.375000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.625000 0.875000 0.750000 Mg\n0.500000 0.000000 0.500000 Mg\n0.250000 0.250000 0.000000 Mg\n0.750000 0.750000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.749510 0.125000 0.124510 Ge\n0.000490 0.625000 0.875490 Ge\n0.875000 0.999510 0.624510 Ge\n0.375000 0.250490 0.375490 Ge\n0.000000 0.000000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.500490 0.625000 0.375490 Ge\n0.249510 0.125000 0.624510 Ge\n0.375000 0.750490 0.875490 Ge\n0.875000 0.499510 0.124510 Ge\n0.503996 0.774919 0.338025 O\n0.313105 0.475081 0.229077 O\n0.246004 0.084028 0.770923 O\n0.436895 0.165972 0.661975 O\n0.338023 0.901098 0.875221 O\n0.411977 0.787198 0.063076 O\n0.025878 0.462802 0.124779 O\n0.724122 0.348902 0.936924 O\n0.040542 0.189029 0.034084 O\n0.154945 0.006458 0.965916 O\n0.595055 0.060971 0.351512 O\n0.709458 0.243542 0.648488 O\n0.746004 0.975081 0.161975 O\n0.936895 0.274919 0.270923 O\n0.003996 0.665972 0.729077 O\n0.813105 0.584028 0.838025 O\n0.911977 0.848902 0.624779 O\n0.838023 0.962802 0.436924 O\n0.224122 0.287198 0.375221 O\n0.525878 0.401098 0.563076 O\n0.209458 0.560971 0.465916 O\n0.095055 0.743542 0.534084 O\n0.654945 0.689029 0.148488 O\n0.540542 0.506458 0.851512 O\n0.915972 0.686895 0.161975 O\n0.834028 0.496004 0.270923 O\n0.225081 0.563105 0.729077 O\n0.524919 0.753996 0.838025 O\n0.212802 0.275878 0.624779 O\n0.098902 0.974122 0.436924 O\n0.651098 0.588023 0.375221 O\n0.537198 0.661977 0.563076 O\n0.756458 0.404945 0.465916 O\n0.939029 0.290542 0.534084 O\n0.993542 0.959458 0.148488 O\n0.810971 0.845055 0.851512 O\n0.334028 0.063105 0.338025 O\n0.415972 0.253996 0.229077 O\n0.024919 0.186895 0.770923 O\n0.725081 0.996004 0.661975 O\n0.037198 0.474122 0.875221 O\n0.151098 0.775878 0.063076 O\n0.598902 0.161977 0.124779 O\n0.712802 0.088023 0.936924 O\n0.493542 0.345055 0.034084 O\n0.310971 0.459458 0.965916 O\n0.256458 0.790542 0.351512 O\n0.439029 0.904945 0.648488 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-O-Y",
"density": 4.67622637740962,
"density_atomic": 0.08525343543677731,
"volume": 938.3786071509907,
"volume_molar": 7.063810073045011,
"formula_full": "Y8 Mg12 Ge12 O48",
"formula_reduced": "Y2Mg3(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -598.50528262,
"energy_per_atom": -7.48131603275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.52928262,
"band_gap": 3.8794,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.949000Z",
"spacegroup": 142
},
{
"id": "mp-1211869",
"created_at": "2022-09-04T14:40:11.119850Z",
"structure_string": "La12 Sc8 Ga12 O48\n1.0\n-6.490444 6.490444 6.490444\n6.490444 -6.490444 6.490444\n6.490444 6.490444 -6.490444\nLa Sc Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 La\n0.750000 0.625000 0.875000 La\n0.750000 0.125000 0.375000 La\n0.125000 0.250000 0.375000 La\n0.375000 0.750000 0.125000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.750000 0.625000 La\n0.625000 0.250000 0.875000 La\n0.375000 0.125000 0.250000 La\n0.625000 0.875000 0.750000 La\n0.125000 0.375000 0.750000 La\n0.875000 0.625000 0.250000 La\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.477838 0.378009 0.294530 O\n0.522162 0.621991 0.705470 O\n0.583479 0.183308 0.205470 O\n0.916521 0.121991 0.599830 O\n0.294530 0.477838 0.378009 O\n0.316692 0.916521 0.294530 O\n0.416521 0.816692 0.794530 O\n0.083479 0.878009 0.400170 O\n0.705470 0.522162 0.621991 O\n0.683308 0.083479 0.705470 O\n0.022162 0.316692 0.900170 O\n0.205470 0.583479 0.183308 O\n0.121991 0.022162 0.205470 O\n0.977838 0.683308 0.099830 O\n0.794530 0.416521 0.816692 O\n0.878009 0.977838 0.794530 O\n0.599830 0.916521 0.121991 O\n0.183308 0.477838 0.599830 O\n0.400170 0.083479 0.878009 O\n0.816692 0.522162 0.400170 O\n0.900170 0.022162 0.316692 O\n0.378009 0.583479 0.900170 O\n0.099830 0.977838 0.683308 O\n0.621991 0.416521 0.099830 O\n0.378009 0.294530 0.477838 O\n0.583479 0.900170 0.378009 O\n0.621991 0.705470 0.522162 O\n0.416521 0.099830 0.621991 O\n0.121991 0.599830 0.916521 O\n0.022162 0.205470 0.121991 O\n0.878009 0.400170 0.083479 O\n0.977838 0.794530 0.878009 O\n0.316692 0.900170 0.022162 O\n0.916521 0.294530 0.316692 O\n0.683308 0.099830 0.977838 O\n0.083479 0.705470 0.683308 O\n0.183308 0.205470 0.583479 O\n0.477838 0.599830 0.183308 O\n0.816692 0.794530 0.416521 O\n0.522162 0.400170 0.816692 O\n0.294530 0.316692 0.916521 O\n0.705470 0.683308 0.083479 O\n0.205470 0.121991 0.022162 O\n0.794530 0.878009 0.977838 O\n0.900170 0.378009 0.583479 O\n0.099830 0.621991 0.416521 O\n0.599830 0.183308 0.477838 O\n0.400170 0.816692 0.522162 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"La",
"Sc",
"Ga",
"O"
],
"chemical_system": "Ga-La-O-Sc",
"density": 5.513295707479651,
"density_atomic": 0.07314872728250307,
"volume": 1093.6622272461018,
"volume_molar": 8.232734845463916,
"formula_full": "La12 Sc8 Ga12 O48",
"formula_reduced": "La3Sc2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -654.20786251,
"energy_per_atom": -8.177598281375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.23186251,
"band_gap": 3.799,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.127000Z",
"spacegroup": 230
},
{
"id": "mp-758362",
"created_at": "2022-09-04T14:40:17.539190Z",
"structure_string": "Li12 Ti8 P12 O48\n1.0\n6.694979 7.219097 0.000000\n-6.694979 7.219097 0.000000\n0.000000 1.013797 9.822663\nLi Ti P O\n12 8 12 48\ndirect\n0.230502 0.033161 0.410483 Li\n0.488788 0.816492 0.521107 Li\n0.966839 0.769498 0.589517 Li\n0.183508 0.511212 0.478893 Li\n0.964188 0.520571 0.743657 Li\n0.479429 0.035812 0.256343 Li\n0.262274 0.332885 0.736013 Li\n0.667115 0.737726 0.263987 Li\n0.827642 0.510348 0.996860 Li\n0.997840 0.249295 0.911553 Li\n0.489652 0.172358 0.003140 Li\n0.750705 0.002160 0.088447 Li\n0.250279 0.961148 0.789042 Ti\n0.967646 0.252966 0.286732 Ti\n0.540120 0.459880 0.500000 Ti\n0.750867 0.249133 0.500000 Ti\n0.250439 0.749561 0.000000 Ti\n0.038852 0.749721 0.210958 Ti\n0.463581 0.536419 0.000000 Ti\n0.747034 0.032354 0.713268 Ti\n0.828503 0.946760 0.400509 P\n0.349687 0.673721 0.304425 P\n0.850012 0.554432 0.421587 P\n0.326279 0.650313 0.695575 P\n0.946327 0.818466 0.902752 P\n0.553399 0.848350 0.928114 P\n0.445568 0.149988 0.578413 P\n0.053240 0.171497 0.599491 P\n0.680521 0.341738 0.804336 P\n0.151650 0.446601 0.071886 P\n0.658262 0.319479 0.195664 P\n0.181534 0.053673 0.097248 P\n0.708219 0.904036 0.328232 O\n0.968447 0.878941 0.353142 O\n0.427202 0.791926 0.344948 O\n0.191368 0.687656 0.337637 O\n0.815922 0.913425 0.558503 O\n0.892502 0.622480 0.280133 O\n0.395591 0.534126 0.374457 O\n0.312344 0.808632 0.662363 O\n0.691771 0.587203 0.436783 O\n0.877980 0.955869 0.847965 O\n0.615750 0.899902 0.787602 O\n0.931393 0.596056 0.536336 O\n0.465874 0.604409 0.625543 O\n0.622936 0.325730 0.353830 O\n0.879233 0.394500 0.419131 O\n0.393217 0.878185 0.920900 O\n0.105918 0.830556 0.873224 O\n0.208074 0.572798 0.655052 O\n0.910181 0.692878 0.834959 O\n0.593456 0.925082 0.046391 O\n0.333732 0.623115 0.854360 O\n0.169444 0.894082 0.126776 O\n0.412797 0.308229 0.563217 O\n0.086575 0.184078 0.441497 O\n0.911461 0.812266 0.060301 O\n0.583674 0.691172 0.950643 O\n0.833512 0.105930 0.370458 O\n0.674270 0.377064 0.646170 O\n0.403944 0.068607 0.463664 O\n0.095964 0.291781 0.671768 O\n0.810255 0.397551 0.849498 O\n0.605500 0.120767 0.580869 O\n0.894070 0.166488 0.629542 O\n0.121815 0.606783 0.079100 O\n0.376885 0.666268 0.145640 O\n0.543978 0.397967 0.872383 O\n0.074918 0.406544 0.953609 O\n0.121059 0.031553 0.646858 O\n0.377520 0.107498 0.719867 O\n0.308828 0.416326 0.049357 O\n0.683082 0.183253 0.835114 O\n0.602033 0.456022 0.127617 O\n0.100098 0.384250 0.212398 O\n0.187734 0.088539 0.939699 O\n0.816747 0.316918 0.164886 O\n0.602449 0.189745 0.150502 O\n0.044131 0.122020 0.152035 O\n0.307122 0.089819 0.165041 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.80848446010999,
"density_atomic": 0.08425557573976707,
"volume": 949.4920579154204,
"volume_molar": 7.147468529085918,
"formula_full": "Li12 Ti8 P12 O48",
"formula_reduced": "Li3Ti2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -615.68826907,
"energy_per_atom": -7.696103363375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -582.71226907,
"band_gap": 0.0014000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.000976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.682000Z",
"spacegroup": 5
},
{
"id": "mp-677627",
"created_at": "2022-09-04T14:40:12.819675Z",
"structure_string": "Li12 Nd12 Te8 O48\n1.0\n-6.353851 6.353851 6.353851\n6.353851 -6.353851 6.353851\n6.353851 6.353851 -6.353851\nLi Nd Te O\n12 12 8 48\ndirect\n0.750000 0.875000 0.125000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.125000 0.875000 0.250000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.375000 0.250000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.750000 0.875000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.375000 0.750000 Nd\n0.875000 0.750000 0.625000 Nd\n0.625000 0.250000 0.875000 Nd\n0.250000 0.375000 0.125000 Nd\n0.625000 0.875000 0.750000 Nd\n0.250000 0.875000 0.625000 Nd\n0.750000 0.125000 0.375000 Nd\n0.375000 0.125000 0.250000 Nd\n0.750000 0.625000 0.875000 Nd\n0.375000 0.750000 0.125000 Nd\n0.125000 0.250000 0.375000 Nd\n0.875000 0.625000 0.250000 Nd\n0.500000 0.500000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.076295 0.883052 0.406129 O\n0.093871 0.616948 0.423705 O\n0.829834 0.806757 0.423705 O\n0.383052 0.576295 0.906129 O\n0.829834 0.523077 0.406129 O\n0.093871 0.976923 0.670166 O\n0.116948 0.593871 0.923705 O\n0.306757 0.329834 0.923705 O\n0.076295 0.693243 0.670166 O\n0.616948 0.693243 0.523077 O\n0.670166 0.076295 0.693243 O\n0.423705 0.093871 0.616948 O\n0.406129 0.829834 0.523077 O\n0.023077 0.329834 0.906129 O\n0.476923 0.593871 0.170166 O\n0.883052 0.976923 0.806757 O\n0.693243 0.523077 0.616948 O\n0.193243 0.576295 0.170166 O\n0.193243 0.116948 0.023077 O\n0.576295 0.170166 0.193243 O\n0.593871 0.923705 0.116948 O\n0.329834 0.906129 0.023077 O\n0.976923 0.806757 0.883052 O\n0.523077 0.616948 0.693243 O\n0.476923 0.383052 0.306757 O\n0.023077 0.193243 0.116948 O\n0.670166 0.093871 0.976923 O\n0.406129 0.076295 0.883052 O\n0.423705 0.829834 0.806757 O\n0.806757 0.883052 0.976923 O\n0.806757 0.423705 0.829834 O\n0.306757 0.476923 0.383052 O\n0.116948 0.023077 0.193243 O\n0.523077 0.406129 0.829834 O\n0.976923 0.670166 0.093871 O\n0.593871 0.170166 0.476923 O\n0.576295 0.906129 0.383052 O\n0.329834 0.923705 0.306757 O\n0.383052 0.306757 0.476923 O\n0.923705 0.306757 0.329834 O\n0.693243 0.670166 0.076295 O\n0.883052 0.406129 0.076295 O\n0.906129 0.023077 0.329834 O\n0.170166 0.476923 0.593871 O\n0.616948 0.423705 0.093871 O\n0.170166 0.193243 0.576295 O\n0.906129 0.383052 0.576295 O\n0.923705 0.116948 0.593871 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Nd",
"Te",
"O"
],
"chemical_system": "Li-Nd-O-Te",
"density": 5.830936821800384,
"density_atomic": 0.07796845292554169,
"volume": 1026.0560136597605,
"volume_molar": 7.72381717737945,
"formula_full": "Li12 Nd12 Te8 O48",
"formula_reduced": "Li3Nd3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -561.29120737,
"energy_per_atom": -7.016140092125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.31520737,
"band_gap": 3.1314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0396681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.875000Z",
"spacegroup": 230
},
{
"id": "mp-1325293",
"created_at": "2022-09-04T14:40:16.128566Z",
"structure_string": "Mg12 Ge12 Sb8 O48\n1.0\n-6.323432 6.323432 6.323432\n6.323432 -6.323432 6.323432\n6.323432 6.323432 -6.323432\nMg Ge Sb O\n12 12 8 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.408035 0.805484 0.773982 O\n0.865946 0.397449 0.091964 O\n0.102551 0.968497 0.694516 O\n0.531503 0.634054 0.726018 O\n0.694516 0.091964 0.726018 O\n0.634054 0.726018 0.531503 O\n0.634054 0.408035 0.102551 O\n0.726018 0.531503 0.634054 O\n0.805484 0.531503 0.397449 O\n0.968497 0.773982 0.865946 O\n0.773982 0.865946 0.968497 O\n0.726018 0.694516 0.091965 O\n0.408035 0.102551 0.634054 O\n0.397449 0.805484 0.531503 O\n0.091965 0.726018 0.694516 O\n0.102551 0.634054 0.408035 O\n0.531503 0.397449 0.805484 O\n0.091964 0.865946 0.397449 O\n0.968497 0.694516 0.102551 O\n0.194516 0.468497 0.602551 O\n0.694516 0.102551 0.968497 O\n0.773982 0.408035 0.805484 O\n0.397449 0.091964 0.865946 O\n0.865946 0.968497 0.773982 O\n0.591964 0.194516 0.226018 O\n0.134054 0.602551 0.908035 O\n0.897449 0.031503 0.305484 O\n0.468497 0.365946 0.273982 O\n0.305484 0.908035 0.273982 O\n0.365946 0.273982 0.468497 O\n0.365946 0.591964 0.897449 O\n0.273982 0.468497 0.365946 O\n0.134054 0.031503 0.226018 O\n0.602551 0.908035 0.134054 O\n0.226018 0.591964 0.194516 O\n0.194516 0.226018 0.591965 O\n0.305484 0.897449 0.031503 O\n0.031503 0.305484 0.897449 O\n0.908035 0.134054 0.602551 O\n0.468497 0.602551 0.194516 O\n0.897449 0.365946 0.591965 O\n0.908035 0.273982 0.305484 O\n0.602551 0.194516 0.468497 O\n0.591964 0.897449 0.365946 O\n0.273982 0.305484 0.908035 O\n0.226018 0.134054 0.031503 O\n0.031503 0.226018 0.134054 O\n0.805484 0.773982 0.408035 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-Mg-O-Sb",
"density": 4.770184368422757,
"density_atomic": 0.07909908098495205,
"volume": 1011.3897532541413,
"volume_molar": 7.613414321647633,
"formula_full": "Mg12 Ge12 Sb8 O48",
"formula_reduced": "Mg3Ge3(SbO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -515.66337865,
"energy_per_atom": -6.445792233125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.68737865,
"band_gap": 2.1601,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.453000Z",
"spacegroup": 230
}
]
}