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{
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"results": [
{
"id": "mp-1340768",
"created_at": "2022-09-04T14:42:09.186690Z",
"structure_string": "Ba2 Mg3 Tl2 W4 O12\n1.0\n-1.990804 1.990804 22.052752\n1.990804 -1.990804 22.052752\n1.990804 1.990804 -22.052752\nBa Mg Tl W O\n2 3 2 4 12\ndirect\n0.164948 0.164948 0.000000 Ba\n0.835052 0.835052 0.000000 Ba\n0.080965 0.080965 0.000000 Mg\n0.919035 0.919035 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.725038 0.725038 0.000000 Tl\n0.274962 0.274962 0.000000 Tl\n0.544383 0.544383 0.000000 W\n0.397178 0.397178 0.000000 W\n0.602822 0.602822 0.000000 W\n0.455617 0.455617 0.000000 W\n0.893230 0.393230 0.500000 O\n0.031656 0.531656 0.500000 O\n0.221048 0.221048 0.000000 O\n0.468344 0.968344 0.500000 O\n0.778952 0.778952 0.000000 O\n0.606770 0.106770 0.500000 O\n0.106770 0.606770 0.500000 O\n0.350691 0.350691 0.000000 O\n0.393230 0.893230 0.500000 O\n0.531656 0.031656 0.500000 O\n0.968344 0.468344 0.500000 O\n0.649309 0.649309 0.000000 O\n",
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"elements": [
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],
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"formula_full": "Ba2 Mg3 Tl2 W4 O12",
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"spacegroup": 139
},
{
"id": "mp-776536",
"created_at": "2022-09-04T14:42:09.203268Z",
"structure_string": "V3 Cr3 Sb2 O16\n1.0\n-5.938101 0.000000 0.000000\n2.957308 5.166688 0.000000\n-0.048309 -0.096725 -9.339978\nV Cr Sb O\n3 3 2 16\ndirect\n0.664006 0.830697 0.784243 V\n0.836183 0.175044 0.278531 V\n0.827594 0.665770 0.294701 V\n0.171970 0.340548 0.790561 Cr\n0.172684 0.832721 0.791270 Cr\n0.341612 0.168756 0.290619 Cr\n0.321942 0.658943 0.510977 Sb\n0.655736 0.331732 0.009651 Sb\n0.164662 0.332539 0.401081 O\n0.045099 0.522333 0.662957 O\n0.361420 0.682321 0.894909 O\n0.984302 0.991031 0.697241 O\n0.993045 0.000731 0.196379 O\n0.163102 0.825048 0.397500 O\n0.491954 0.532595 0.660869 O\n0.490590 0.957198 0.660340 O\n0.328029 0.166389 0.903737 O\n0.655203 0.820584 0.394837 O\n0.528784 0.043354 0.159021 O\n0.524994 0.480979 0.164725 O\n0.682446 0.334765 0.392603 O\n0.818942 0.161562 0.893787 O\n0.956654 0.483772 0.159159 O\n0.819045 0.660386 0.894580 O\n",
"nsites": 24,
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"elements": [
"V",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-O-Sb-V",
"density": 4.684124947485895,
"density_atomic": 0.08375400269873014,
"volume": 286.55346880948395,
"volume_molar": 7.190272185154092,
"formula_full": "V3 Cr3 Sb2 O16",
"formula_reduced": "V3Cr3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -195.68588277,
"energy_per_atom": -8.15357844875,
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"updated_at": "2021-11-28T01:35:37.126000Z",
"spacegroup": 1
},
{
"id": "mp-41918",
"created_at": "2022-09-04T14:42:09.205348Z",
"structure_string": "Sr1 La1 Nb1 Zn1 O6\n1.0\n0.000000 4.045374 4.045374\n4.045374 0.000000 4.045374\n4.045374 4.045374 0.000000\nSr La Nb Zn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Zn\n0.746096 0.253904 0.253904 O\n0.253904 0.253904 0.746096 O\n0.253904 0.746096 0.253904 O\n0.746096 0.253904 0.746096 O\n0.746096 0.746096 0.253904 O\n0.253904 0.746096 0.746096 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"La",
"Nb",
"Zn",
"O"
],
"chemical_system": "La-Nb-O-Sr-Zn",
"density": 6.030331263172587,
"density_atomic": 0.0755255623577495,
"volume": 132.40550202899513,
"volume_molar": 7.9736457061707435,
"formula_full": "Sr1 La1 Nb1 Zn1 O6",
"formula_reduced": "SrLaNbZnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.92832001,
"energy_per_atom": -7.792832000999999,
"energy_above_hull": null,
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"total_magnetization": 2.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.239000Z",
"spacegroup": 216
},
{
"id": "mp-1093847",
"created_at": "2022-09-04T14:42:09.424016Z",
"structure_string": "Ba2 Pd1 Au1\n1.0\n-6.073287 6.629341 9.377652\n6.073287 -6.629341 9.377652\n6.073287 6.629341 -9.377652\nBa Pd Au\n2 1 1\ndirect\n0.000000 0.235805 0.235805 Ba\n0.000000 0.764195 0.764195 Ba\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"Pd",
"Au"
],
"chemical_system": "Au-Ba-Pd",
"density": 0.6355637959669966,
"density_atomic": 0.002648571638642796,
"volume": 1510.2479924045833,
"volume_molar": 227.3731498191953,
"formula_full": "Ba2 Pd1 Au1",
"formula_reduced": "Ba2PdAu",
"formula_anonymous": "ABC2",
"energy": -9.64419692,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.633000Z",
"spacegroup": 71
},
{
"id": "mp-531696",
"created_at": "2022-09-04T14:42:09.434976Z",
"structure_string": "Ti18 Zn2 S32\n1.0\n13.919919 0.000000 0.000000\n0.000000 7.037170 0.000000\n0.000000 6.890446 9.890664\nTi Zn S\n18 2 32\ndirect\n0.375316 0.507810 0.991021 Ti\n0.504171 0.500059 0.250187 Ti\n0.624684 0.507810 0.491021 Ti\n0.379938 0.486494 0.502727 Ti\n0.737977 0.496862 0.753512 Ti\n0.495829 0.500059 0.750187 Ti\n0.620062 0.486494 0.002727 Ti\n0.986713 0.487900 0.260434 Ti\n0.746713 0.491380 0.257921 Ti\n0.620423 0.011098 0.001206 Ti\n0.869061 0.497123 0.492842 Ti\n0.013287 0.487900 0.760434 Ti\n0.253287 0.491380 0.757921 Ti\n0.867296 0.026037 0.489112 Ti\n0.130939 0.497123 0.992842 Ti\n0.262023 0.496862 0.253512 Ti\n0.132704 0.026037 0.989112 Ti\n0.379577 0.011098 0.501206 Ti\n0.875751 0.876763 0.873704 Zn\n0.124249 0.876763 0.373704 Zn\n0.378375 0.247121 0.250095 S\n0.505948 0.243361 0.502808 S\n0.379141 0.738340 0.255877 S\n0.621625 0.247121 0.750095 S\n0.745393 0.253803 0.996207 S\n0.500038 0.749974 0.499004 S\n0.494052 0.243361 0.002808 S\n0.620859 0.738340 0.755877 S\n0.623293 0.256820 0.248081 S\n0.872518 0.255932 0.247052 S\n0.994226 0.247920 0.500632 S\n0.739235 0.746271 0.006868 S\n0.499962 0.749974 0.999004 S\n0.743647 0.240510 0.507450 S\n0.870392 0.743543 0.251212 S\n0.624099 0.760124 0.247412 S\n0.874019 0.275127 0.742200 S\n0.127482 0.255932 0.747052 S\n0.256353 0.240510 0.007450 S\n0.988830 0.746416 0.506958 S\n0.005774 0.247920 0.000632 S\n0.746876 0.749324 0.499374 S\n0.874865 0.738887 0.741105 S\n0.129608 0.743543 0.751212 S\n0.125981 0.275127 0.242200 S\n0.253124 0.749324 0.999374 S\n0.254607 0.253803 0.496207 S\n0.011170 0.746416 0.006958 S\n0.125135 0.738887 0.241105 S\n0.376707 0.256820 0.748081 S\n0.260765 0.746271 0.506868 S\n0.375901 0.760124 0.747412 S\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Zn",
"S"
],
"chemical_system": "S-Ti-Zn",
"density": 3.459541244504115,
"density_atomic": 0.0536714272562607,
"volume": 968.858155228847,
"volume_molar": 11.220384975503936,
"formula_full": "Ti18 Zn2 S32",
"formula_reduced": "Ti9ZnS16",
"formula_anonymous": "AB9C16",
"energy": -361.33073597,
"energy_per_atom": -6.948667999423076,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -345.23473597,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.731000Z",
"spacegroup": 7
},
{
"id": "mp-676303",
"created_at": "2022-09-04T14:42:09.432552Z",
"structure_string": "Na2 U4 Cl12\n1.0\n4.109535 0.000000 0.000000\n0.000000 7.730444 0.000000\n0.000000 7.606722 13.502371\nNa U Cl\n2 4 12\ndirect\n0.250847 0.998520 0.001080 Na\n0.749153 0.998520 0.501080 Na\n0.006070 0.334613 0.166538 U\n0.993930 0.334613 0.666538 U\n0.501431 0.669422 0.333146 U\n0.498569 0.669422 0.833146 U\n0.502466 0.617308 0.037801 Cl\n0.502995 0.296785 0.308326 Cl\n0.000821 0.916910 0.349113 Cl\n0.502955 0.079031 0.149894 Cl\n0.497534 0.617308 0.537801 Cl\n0.497005 0.296785 0.808326 Cl\n0.002218 0.693910 0.190534 Cl\n0.003175 0.380488 0.458663 Cl\n0.999179 0.916910 0.849113 Cl\n0.497045 0.079031 0.649894 Cl\n0.997782 0.693910 0.690534 Cl\n0.996825 0.380488 0.958663 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"U",
"Cl"
],
"chemical_system": "Cl-Na-U",
"density": 5.510727324210492,
"density_atomic": 0.04196288572094542,
"volume": 428.95048066285517,
"volume_molar": 14.351112075674289,
"formula_full": "Na2 U4 Cl12",
"formula_reduced": "NaU2Cl6",
"formula_anonymous": "AB2C6",
"energy": -105.17397378,
"energy_per_atom": -5.842998543333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:37.859000Z",
"spacegroup": 14
},
{
"id": "mp-865895",
"created_at": "2022-09-04T14:42:09.501651Z",
"structure_string": "Ga1 Ge1 Ru2\n1.0\n0.000000 3.031146 3.031146\n3.031146 0.000000 3.031146\n3.031146 3.031146 0.000000\nGa Ge Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ge\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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"Ge",
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],
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"density": 10.270498982596905,
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"volume": 55.69940574749501,
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"formula_full": "Ga1 Ge1 Ru2",
"formula_reduced": "GaGeRu2",
"formula_anonymous": "ABC2",
"energy": -27.42346227,
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"updated_at": "2021-11-28T01:35:36.548000Z",
"spacegroup": 225
},
{
"id": "mp-1193778",
"created_at": "2022-09-04T14:42:09.089608Z",
"structure_string": "Rb2 Al2 H16 N8\n1.0\n0.000000 0.000000 5.774480\n7.744466 0.000000 0.000000\n0.000000 7.744466 0.000000\nRb Al H N\n2 2 16 8\ndirect\n0.277102 0.750000 0.750000 Rb\n0.722898 0.250000 0.250000 Rb\n0.000000 0.250000 0.750000 Al\n0.000000 0.750000 0.250000 Al\n0.367680 0.592711 0.184556 H\n0.367680 0.907289 0.315444 H\n0.367680 0.184556 0.907289 H\n0.367680 0.315444 0.592711 H\n0.632320 0.407289 0.815444 H\n0.632320 0.092711 0.684556 H\n0.632320 0.815444 0.092711 H\n0.632320 0.684556 0.407289 H\n0.160489 0.490427 0.083831 H\n0.160489 0.009573 0.416169 H\n0.160489 0.083831 0.009573 H\n0.160489 0.416169 0.490427 H\n0.839511 0.509573 0.916169 H\n0.839511 0.990427 0.583831 H\n0.839511 0.916169 0.990427 H\n0.839511 0.583831 0.509573 H\n0.208115 0.608194 0.130680 N\n0.208115 0.891806 0.369320 N\n0.208115 0.130680 0.891806 N\n0.208115 0.369320 0.608194 N\n0.791885 0.391806 0.869320 N\n0.791885 0.108194 0.630680 N\n0.791885 0.869320 0.108194 N\n0.791885 0.630680 0.391806 N\n",
"nsites": 28,
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"elements": [
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"H",
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"density": 1.6928775245090355,
"density_atomic": 0.08084668089292196,
"volume": 346.3345642733908,
"volume_molar": 7.448841057527239,
"formula_full": "Rb2 Al2 H16 N8",
"formula_reduced": "RbAl(H2N)4",
"formula_anonymous": "ABC4D8",
"energy": -147.26615709,
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"updated_at": "2021-11-28T01:35:31.529000Z",
"spacegroup": 85
},
{
"id": "mp-1073545",
"created_at": "2022-09-04T14:42:09.105582Z",
"structure_string": "Mg4 Si8\n1.0\n4.449003 0.000000 0.000000\n-1.998466 4.885020 0.000000\n-2.113825 -1.530318 9.315084\nMg Si\n4 8\ndirect\n0.420240 0.691004 0.797987 Mg\n0.427096 0.222139 0.289476 Mg\n0.074826 0.599066 0.218987 Mg\n0.425011 0.970485 0.551879 Mg\n0.379547 0.394536 0.025205 Si\n0.094563 0.869768 0.978488 Si\n0.745614 0.591341 0.571851 Si\n0.770908 0.853617 0.364291 Si\n0.773862 0.346832 0.868546 Si\n0.723130 0.058390 0.071669 Si\n0.090639 0.334292 0.518705 Si\n0.075331 0.068529 0.743144 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.6403387557643914,
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"volume": 202.44908594694925,
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"formula_full": "Mg4 Si8",
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"energy": -46.8449353,
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"spacegroup": 1
},
{
"id": "mp-1223889",
"created_at": "2022-09-04T14:42:09.106928Z",
"structure_string": "Ho2 Fe2 Cu2\n1.0\n-2.525277 2.550382 3.762721\n2.525277 -2.550382 3.762721\n2.525277 2.550382 -3.762721\nHo Fe Cu\n2 2 2\ndirect\n0.372412 0.122412 0.250000 Ho\n0.627588 0.877588 0.750000 Ho\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 6,
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],
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"volume": 96.93402946966982,
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"formula_full": "Ho2 Fe2 Cu2",
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"spacegroup": 74
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{
"id": "mp-1251134",
"created_at": "2022-09-04T14:42:09.110754Z",
"structure_string": "V8 Zn12 Si12 O48\n1.0\n-5.952123 5.952123 5.952123\n5.952123 -5.952123 5.952123\n5.952123 5.952123 -5.952123\nV Zn Si O\n8 12 12 48\ndirect\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\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\n0.585853 0.893810 0.376356 O\n0.376356 0.585853 0.893810 O\n0.290503 0.307957 0.914147 O\n0.482546 0.606190 0.192043 O\n0.307957 0.893810 0.017454 O\n0.123644 0.017454 0.209497 O\n0.376356 0.290503 0.482546 O\n0.893810 0.376356 0.585853 O\n0.192043 0.209497 0.585853 O\n0.482546 0.376356 0.290503 O\n0.893810 0.017454 0.307957 O\n0.606190 0.914147 0.123644 O\n0.914147 0.123644 0.606190 O\n0.290503 0.482546 0.376356 O\n0.585853 0.192043 0.209497 O\n0.209497 0.585853 0.192043 O\n0.017454 0.307957 0.893810 O\n0.914147 0.290503 0.307957 O\n0.017454 0.209497 0.123644 O\n0.807957 0.790503 0.414147 O\n0.192043 0.482546 0.606190 O\n0.606190 0.192043 0.482546 O\n0.209497 0.123644 0.017454 O\n0.123644 0.606190 0.914147 O\n0.414147 0.106190 0.623644 O\n0.623644 0.414147 0.106190 O\n0.709497 0.692043 0.085853 O\n0.517454 0.393810 0.807957 O\n0.692043 0.106190 0.982546 O\n0.876356 0.982546 0.790503 O\n0.623644 0.709497 0.517454 O\n0.106190 0.623644 0.414147 O\n0.876356 0.393810 0.085853 O\n0.790503 0.876356 0.982546 O\n0.393810 0.807957 0.517454 O\n0.692043 0.085853 0.709497 O\n0.807957 0.517454 0.393810 O\n0.982546 0.790503 0.876356 O\n0.085853 0.709497 0.692043 O\n0.982546 0.692043 0.106190 O\n0.790503 0.414147 0.807957 O\n0.414147 0.807957 0.790503 O\n0.709497 0.517454 0.623644 O\n0.085853 0.876356 0.393810 O\n0.393810 0.085853 0.876356 O\n0.106190 0.982546 0.692043 O\n0.517454 0.623644 0.709497 O\n0.307957 0.914147 0.290503 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"V",
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-V-Zn",
"density": 4.5229008064067555,
"density_atomic": 0.09484497007051754,
"volume": 843.4817359372853,
"volume_molar": 6.349457177879354,
"formula_full": "V8 Zn12 Si12 O48",
"formula_reduced": "V2Zn3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -589.00103306,
"energy_per_atom": -7.362512913250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.42503306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0429372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.125000Z",
"spacegroup": 230
},
{
"id": "mp-610430",
"created_at": "2022-09-04T14:42:09.116589Z",
"structure_string": "Bi4 Br12\n1.0\n10.244327 0.000000 0.000000\n0.000000 7.290692 0.000000\n0.000000 2.585427 7.853716\nBi Br\n4 12\ndirect\n0.815864 0.970658 0.164948 Bi\n0.315864 0.029342 0.335052 Bi\n0.184136 0.029342 0.835052 Bi\n0.684136 0.970658 0.664948 Bi\n0.750828 0.683478 0.961060 Br\n0.250828 0.316522 0.538940 Br\n0.249172 0.316522 0.038940 Br\n0.591985 0.212519 0.831856 Br\n0.908015 0.212519 0.331856 Br\n0.749172 0.683478 0.461060 Br\n0.408015 0.787481 0.168144 Br\n0.059349 0.796647 0.188927 Br\n0.559349 0.203353 0.311073 Br\n0.440651 0.796647 0.688927 Br\n0.091985 0.787481 0.668144 Br\n0.940651 0.203353 0.811073 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Bi",
"Br"
],
"chemical_system": "Bi-Br",
"density": 5.0807804114891155,
"density_atomic": 0.02727674889898907,
"volume": 586.5801697721018,
"volume_molar": 22.07792718370184,
"formula_full": "Bi4 Br12",
"formula_reduced": "BiBr3",
"formula_anonymous": "AB3",
"energy": -52.97579436,
"energy_per_atom": -3.3109871475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.56779436,
"band_gap": 2.5189000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027106,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.443000Z",
"spacegroup": 14
}
]
}