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_theoretical&page=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12167",
"results": [
{
"id": "mp-1189495",
"created_at": "2022-09-04T14:45:04.622460Z",
"structure_string": "Tb4 B8 Os4\n1.0\n5.340445 0.000000 0.000000\n0.000000 5.926614 0.000000\n0.000000 0.000000 6.391070\nTb B Os\n4 8 4\ndirect\n0.250000 0.009842 0.336126 Tb\n0.250000 0.509842 0.163874 Tb\n0.750000 0.990158 0.663874 Tb\n0.750000 0.490158 0.836126 Tb\n0.082810 0.364020 0.539582 B\n0.417190 0.864020 0.960418 B\n0.582810 0.635980 0.460418 B\n0.917190 0.135980 0.039582 B\n0.917190 0.635980 0.460418 B\n0.582810 0.135980 0.039582 B\n0.417190 0.364020 0.539582 B\n0.082810 0.864020 0.960418 B\n0.250000 0.176295 0.819380 Os\n0.250000 0.676295 0.680620 Os\n0.750000 0.823705 0.180620 Os\n0.750000 0.323705 0.319380 Os\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tb",
"B",
"Os"
],
"chemical_system": "B-Os-Tb",
"density": 12.174878093182988,
"density_atomic": 0.07909742020468702,
"volume": 202.28219780867013,
"volume_molar": 7.613574177787345,
"formula_full": "Tb4 B8 Os4",
"formula_reduced": "TbB2Os",
"formula_anonymous": "ABC2",
"energy": -125.75443498,
"energy_per_atom": -7.85965218625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.75443498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.569000Z",
"spacegroup": 62
},
{
"id": "mp-546285",
"created_at": "2022-09-04T14:45:12.659784Z",
"structure_string": "Nb2 I6 O2\n1.0\n2.004154 7.800478 0.000000\n-2.004154 7.800478 0.000000\n0.000000 6.974810 11.220883\nNb I O\n2 6 2\ndirect\n0.178813 0.069532 0.804120 Nb\n0.930468 0.821187 0.195880 Nb\n0.326808 0.320275 0.713921 I\n0.093169 0.098415 0.042561 I\n0.895468 0.887949 0.387645 I\n0.901585 0.906831 0.957439 I\n0.679725 0.673192 0.286079 I\n0.112051 0.104532 0.612355 I\n0.391095 0.370232 0.188373 O\n0.629768 0.608905 0.811627 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nb",
"I",
"O"
],
"chemical_system": "I-Nb-O",
"density": 4.634770012578029,
"density_atomic": 0.0285030059949421,
"volume": 350.8401886374551,
"volume_molar": 21.128090002397077,
"formula_full": "Nb2 I6 O2",
"formula_reduced": "NbI3O",
"formula_anonymous": "ABC3",
"energy": -53.29622354999999,
"energy_per_atom": -5.329622355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.64822355,
"band_gap": 0.8196000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.147000Z",
"spacegroup": 5
},
{
"id": "mp-34765",
"created_at": "2022-09-04T14:45:12.660541Z",
"structure_string": "Tl8 Cu2 Te6\n1.0\n-4.399423 4.399423 6.207227\n4.399423 -4.399423 6.207227\n4.399423 4.399423 -6.207227\nTl Cu Te\n8 2 6\ndirect\n0.693595 0.193595 0.204253 Tl\n0.489341 0.693595 0.500000 Tl\n0.193595 0.989341 0.500000 Tl\n0.010659 0.510659 0.204253 Tl\n0.989341 0.489341 0.795747 Tl\n0.806405 0.010659 0.500000 Tl\n0.510659 0.306405 0.500000 Tl\n0.306405 0.806405 0.795747 Tl\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.250000 0.250000 0.000000 Te\n0.339804 0.839804 0.179609 Te\n0.160196 0.339804 0.500000 Te\n0.839804 0.660196 0.500000 Te\n0.660196 0.160196 0.820391 Te\n0.750000 0.750000 0.000000 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Cu",
"Te"
],
"chemical_system": "Cu-Te-Tl",
"density": 8.734450713677537,
"density_atomic": 0.03329437919524338,
"volume": 480.5615958830026,
"volume_molar": 18.08755983911049,
"formula_full": "Tl8 Cu2 Te6",
"formula_reduced": "Tl4CuTe3",
"formula_anonymous": "AB3C4",
"energy": -49.31340072,
"energy_per_atom": -3.082087545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.78140072,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.913000Z",
"spacegroup": 140
},
{
"id": "mp-621921",
"created_at": "2022-09-04T14:45:12.678529Z",
"structure_string": "K12 Fe4 C24 N24\n1.0\n8.393306 0.000000 0.000000\n0.000000 10.415795 0.000000\n0.000000 0.000000 13.440904\nK Fe C N\n12 4 24 24\ndirect\n0.626525 0.000000 0.750000 K\n0.125880 0.269818 0.001295 K\n0.625880 0.230182 0.001295 K\n0.373475 0.000000 0.250000 K\n0.874120 0.730182 0.998705 K\n0.374120 0.769818 0.998705 K\n0.625880 0.769818 0.498705 K\n0.126525 0.500000 0.750000 K\n0.873475 0.500000 0.250000 K\n0.374120 0.230182 0.501295 K\n0.125880 0.730182 0.498705 K\n0.874120 0.269818 0.501295 K\n0.376588 0.500000 0.250000 Fe\n0.623412 0.500000 0.750000 Fe\n0.876588 0.000000 0.250000 Fe\n0.123412 0.000000 0.750000 Fe\n0.376308 0.667038 0.310381 C\n0.536262 0.554060 0.155834 C\n0.536262 0.445940 0.344166 C\n0.963738 0.054060 0.844166 C\n0.785763 0.447911 0.842342 C\n0.123692 0.167038 0.689619 C\n0.785763 0.552089 0.657658 C\n0.214237 0.447911 0.342342 C\n0.714237 0.052089 0.342342 C\n0.214237 0.552089 0.157658 C\n0.714237 0.947911 0.157658 C\n0.036262 0.054060 0.344166 C\n0.463738 0.554060 0.655834 C\n0.036262 0.945940 0.155834 C\n0.376308 0.332962 0.189619 C\n0.623692 0.332962 0.689619 C\n0.463738 0.445940 0.844166 C\n0.285763 0.947911 0.657658 C\n0.876308 0.167038 0.189619 C\n0.285763 0.052089 0.842342 C\n0.623692 0.667038 0.810381 C\n0.123692 0.832962 0.810381 C\n0.876308 0.832962 0.310381 C\n0.963738 0.945940 0.655834 C\n0.379765 0.231833 0.150491 N\n0.386925 0.083590 0.897958 N\n0.136448 0.087973 0.399653 N\n0.879765 0.268167 0.150491 N\n0.886925 0.583590 0.602042 N\n0.886925 0.416410 0.897958 N\n0.363552 0.587973 0.600347 N\n0.636448 0.412027 0.399653 N\n0.386925 0.916410 0.602042 N\n0.120235 0.731833 0.849509 N\n0.879765 0.731833 0.349509 N\n0.136448 0.912027 0.100347 N\n0.613075 0.916410 0.102042 N\n0.363552 0.412027 0.899653 N\n0.863552 0.087973 0.899653 N\n0.863552 0.912027 0.600347 N\n0.113075 0.416410 0.397958 N\n0.113075 0.583590 0.102042 N\n0.379765 0.768167 0.349509 N\n0.120235 0.268167 0.650491 N\n0.620235 0.231833 0.650491 N\n0.613075 0.083590 0.397958 N\n0.620235 0.768167 0.849509 N\n0.636448 0.587973 0.100347 N\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Fe",
"C",
"N"
],
"chemical_system": "C-Fe-K-N",
"density": 1.8611157918353254,
"density_atomic": 0.054466066798249925,
"volume": 1175.043541092569,
"volume_molar": 11.056683755606711,
"formula_full": "K12 Fe4 C24 N24",
"formula_reduced": "K3Fe(CN)6",
"formula_anonymous": "AB3C6D6",
"energy": -484.91369143,
"energy_per_atom": -7.57677642859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.24969143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0056546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.325000Z",
"spacegroup": 60
},
{
"id": "mp-8670",
"created_at": "2022-09-04T14:45:12.637464Z",
"structure_string": "Ca6 Cr2 N6\n1.0\n4.219075 -5.139863 0.000000\n4.219075 5.139863 0.000000\n0.000000 0.000000 5.060853\nCa Cr N\n6 2 6\ndirect\n0.595567 0.830490 0.250000 Ca\n0.893222 0.106778 0.750000 Ca\n0.830490 0.595567 0.750000 Ca\n0.106778 0.893222 0.250000 Ca\n0.404433 0.169510 0.750000 Ca\n0.169510 0.404433 0.250000 Ca\n0.304205 0.695795 0.750000 Cr\n0.695795 0.304205 0.250000 Cr\n0.565686 0.818010 0.750000 N\n0.873022 0.126978 0.250000 N\n0.126978 0.873022 0.750000 N\n0.818010 0.565686 0.250000 N\n0.434314 0.181990 0.250000 N\n0.181990 0.434314 0.750000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"N"
],
"chemical_system": "Ca-Cr-N",
"density": 3.2417373273643326,
"density_atomic": 0.06378308608046325,
"volume": 219.49392637318937,
"volume_molar": 9.44159514703159,
"formula_full": "Ca6 Cr2 N6",
"formula_reduced": "Ca3CrN3",
"formula_anonymous": "AB3C3",
"energy": -96.4422192,
"energy_per_atom": -6.888729942857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.2762192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9605996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.613000Z",
"spacegroup": 63
},
{
"id": "mp-1412",
"created_at": "2022-09-04T14:45:18.165167Z",
"structure_string": "Ti6 Sb2\n1.0\n5.217462 0.000000 0.000000\n0.000000 5.217462 0.000000\n0.000000 0.000000 5.217462\nTi Sb\n6 2\ndirect\n0.500000 0.250000 0.000000 Ti\n0.500000 0.750000 0.000000 Ti\n0.250000 0.000000 0.500000 Ti\n0.750000 0.000000 0.500000 Ti\n0.000000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Ti\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"Sb"
],
"chemical_system": "Sb-Ti",
"density": 6.204950256483492,
"density_atomic": 0.056326414003949284,
"volume": 142.02927953906467,
"volume_molar": 10.691503917820443,
"formula_full": "Ti6 Sb2",
"formula_reduced": "Ti3Sb",
"formula_anonymous": "AB3",
"energy": -59.05316782,
"energy_per_atom": -7.3816459775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.66916782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1444296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.502000Z",
"spacegroup": 223
},
{
"id": "mp-20594",
"created_at": "2022-09-04T14:45:04.581124Z",
"structure_string": "Ce8 S16\n1.0\n4.056710 0.000000 0.000000\n0.000000 7.986938 0.000000\n0.000000 0.000000 16.093054\nCe S\n8 16\ndirect\n0.276392 0.371290 0.610927 Ce\n0.723608 0.628710 0.110927 Ce\n0.223608 0.871290 0.610927 Ce\n0.776392 0.128710 0.110927 Ce\n0.776392 0.128710 0.389073 Ce\n0.223608 0.871290 0.889073 Ce\n0.723608 0.628710 0.389073 Ce\n0.276392 0.371290 0.889073 Ce\n0.330240 0.101287 0.250000 S\n0.669760 0.898713 0.750000 S\n0.169760 0.601287 0.250000 S\n0.830240 0.398713 0.750000 S\n0.853164 0.389551 0.250000 S\n0.146836 0.610449 0.750000 S\n0.646836 0.889551 0.250000 S\n0.353164 0.110449 0.750000 S\n0.259907 0.377535 0.067629 S\n0.740093 0.622465 0.567629 S\n0.240093 0.877535 0.067629 S\n0.759907 0.122465 0.567629 S\n0.759907 0.122465 0.932371 S\n0.240093 0.877535 0.432371 S\n0.740093 0.622465 0.932371 S\n0.259907 0.377535 0.432371 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ce",
"S"
],
"chemical_system": "Ce-S",
"density": 5.203552014237493,
"density_atomic": 0.04602761771473949,
"volume": 521.4260739876278,
"volume_molar": 13.083755056198621,
"formula_full": "Ce8 S16",
"formula_reduced": "CeS2",
"formula_anonymous": "AB2",
"energy": -162.64807865,
"energy_per_atom": -6.777003277083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.60007865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6863849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.298000Z",
"spacegroup": 62
},
{
"id": "mp-1103990",
"created_at": "2022-09-04T14:45:04.642621Z",
"structure_string": "Eu2 C12\n1.0\n2.171685 -3.761468 0.000000\n2.171685 3.761468 0.000000\n0.000000 0.000000 9.490938\nEu C\n2 12\ndirect\n0.333333 0.666667 0.250000 Eu\n0.666667 0.333333 0.750000 Eu\n0.333491 0.333491 0.500000 C\n0.666509 0.000000 0.500000 C\n0.000000 0.666509 0.500000 C\n0.666509 0.666509 0.500000 C\n0.000000 0.333491 0.500000 C\n0.333491 0.000000 0.500000 C\n0.666509 0.666509 0.000000 C\n0.333491 0.000000 0.000000 C\n0.000000 0.333491 0.000000 C\n0.333491 0.333491 0.000000 C\n0.000000 0.666509 0.000000 C\n0.666509 0.000000 0.000000 C\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Eu",
"C"
],
"chemical_system": "C-Eu",
"density": 4.798311600148676,
"density_atomic": 0.09028897037736959,
"volume": 155.05769909088497,
"volume_molar": 6.669852070335952,
"formula_full": "Eu2 C12",
"formula_reduced": "EuC6",
"formula_anonymous": "AB6",
"energy": -132.16731009,
"energy_per_atom": -9.440522149285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.16731009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9112234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.662000Z",
"spacegroup": 194
},
{
"id": "mp-755652",
"created_at": "2022-09-04T14:45:09.974427Z",
"structure_string": "Dy6 Ta2 O14\n1.0\n3.759511 -5.286900 0.000000\n3.759511 5.286900 0.000000\n0.000000 0.000000 7.510625\nDy Ta O\n6 2 14\ndirect\n0.000334 0.534728 0.246198 Dy\n0.465272 0.999666 0.253802 Dy\n0.475431 0.475431 0.000000 Dy\n0.524569 0.524569 0.500000 Dy\n0.999666 0.465272 0.746198 Dy\n0.534728 0.000334 0.753802 Dy\n0.002434 0.002434 0.500000 Ta\n0.997566 0.997566 0.000000 Ta\n0.932443 0.067557 0.750000 O\n0.638236 0.361764 0.750000 O\n0.314958 0.060399 0.537731 O\n0.939601 0.685042 0.962269 O\n0.629238 0.370762 0.250000 O\n0.919888 0.673878 0.528549 O\n0.326122 0.080112 0.971451 O\n0.080112 0.326122 0.028549 O\n0.673878 0.919888 0.471451 O\n0.370762 0.629238 0.750000 O\n0.685042 0.939601 0.037731 O\n0.060399 0.314958 0.462269 O\n0.361764 0.638236 0.250000 O\n0.067557 0.932443 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Ta",
"O"
],
"chemical_system": "Dy-O-Ta",
"density": 8.681247363802829,
"density_atomic": 0.0736858590190556,
"volume": 298.56474896100036,
"volume_molar": 8.172722473714582,
"formula_full": "Dy6 Ta2 O14",
"formula_reduced": "Dy3TaO7",
"formula_anonymous": "AB3C7",
"energy": -205.65290302,
"energy_per_atom": -9.347859228181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.03490302,
"band_gap": 3.4083,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.088000Z",
"spacegroup": 20
},
{
"id": "mp-570236",
"created_at": "2022-09-04T14:45:10.318345Z",
"structure_string": "Pr1 P2 Ru2\n1.0\n-2.040068 2.040068 5.095439\n2.040068 -2.040068 5.095439\n2.040068 2.040068 -5.095439\nPr P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.365778 0.365778 0.000000 P\n0.634222 0.634222 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"P",
"Ru"
],
"chemical_system": "P-Pr-Ru",
"density": 7.928080662030112,
"density_atomic": 0.058943934131766525,
"volume": 84.82637057822988,
"volume_molar": 10.21672687564046,
"formula_full": "Pr1 P2 Ru2",
"formula_reduced": "Pr(PRu)2",
"formula_anonymous": "AB2C2",
"energy": -39.17478544,
"energy_per_atom": -7.834957088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.17478544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.417000Z",
"spacegroup": 139
},
{
"id": "mp-21531",
"created_at": "2022-09-04T14:45:04.686339Z",
"structure_string": "U8 Mn12 Si20\n1.0\n10.495619 0.000000 0.000000\n0.000000 10.495619 0.000000\n0.000000 0.000000 5.389779\nU Mn Si\n8 12 20\ndirect\n0.430465 0.264488 0.500000 U\n0.569535 0.735512 0.500000 U\n0.735512 0.430465 0.500000 U\n0.264488 0.569535 0.500000 U\n0.764488 0.930465 0.000000 U\n0.930465 0.235512 0.000000 U\n0.069535 0.764488 0.000000 U\n0.235512 0.069535 0.000000 U\n0.373855 0.640232 0.000000 Mn\n0.500000 0.000000 0.750000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.250000 Mn\n0.126145 0.140232 0.500000 Mn\n0.873855 0.859768 0.500000 Mn\n0.859768 0.126145 0.500000 Mn\n0.140232 0.873855 0.500000 Mn\n0.640232 0.626145 0.000000 Mn\n0.626145 0.359768 0.000000 Mn\n0.359768 0.373855 0.000000 Mn\n0.000000 0.500000 0.750000 Mn\n0.316242 0.020639 0.500000 Si\n0.683758 0.979361 0.500000 Si\n0.979361 0.316242 0.500000 Si\n0.020639 0.683758 0.500000 Si\n0.520639 0.816242 0.000000 Si\n0.816242 0.479361 0.000000 Si\n0.183758 0.520639 0.000000 Si\n0.479361 0.183758 0.000000 Si\n0.500000 0.500000 0.755531 Si\n0.000000 0.000000 0.744469 Si\n0.500000 0.500000 0.244469 Si\n0.000000 0.000000 0.255531 Si\n0.678802 0.178802 0.750000 Si\n0.178802 0.321198 0.750000 Si\n0.821198 0.678802 0.750000 Si\n0.678802 0.178802 0.250000 Si\n0.321198 0.821198 0.250000 Si\n0.821198 0.678802 0.250000 Si\n0.178802 0.321198 0.250000 Si\n0.321198 0.821198 0.750000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"U",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-U",
"density": 8.740565629516956,
"density_atomic": 0.06737098845302446,
"volume": 593.727373139117,
"volume_molar": 8.938774535272014,
"formula_full": "U8 Mn12 Si20",
"formula_reduced": "U2Mn3Si5",
"formula_anonymous": "A2B3C5",
"energy": -326.44399502,
"energy_per_atom": -8.1610998755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.86399502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0678399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.137000Z",
"spacegroup": 128
},
{
"id": "mp-16548",
"created_at": "2022-09-04T14:45:16.962753Z",
"structure_string": "Zr1 Ti1 F6\n1.0\n0.000000 4.124716 4.124716\n4.124716 0.000000 4.124716\n4.124716 4.124716 0.000000\nZr Ti F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ti\n0.251607 0.748393 0.748393 F\n0.748393 0.251607 0.748393 F\n0.748393 0.251607 0.251607 F\n0.251607 0.251607 0.748393 F\n0.748393 0.748393 0.251607 F\n0.251607 0.748393 0.251607 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"F"
],
"chemical_system": "F-Ti-Zr",
"density": 2.994313090540593,
"density_atomic": 0.0570003913332808,
"volume": 140.3499136211902,
"volume_molar": 10.56508669350811,
"formula_full": "Zr1 Ti1 F6",
"formula_reduced": "ZrTiF6",
"formula_anonymous": "ABC6",
"energy": -57.55940559,
"energy_per_atom": -7.19492569875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.78740559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.309000Z",
"spacegroup": 225
}
]
}