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_stable&page=10383",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10381",
"results": [
{
"id": "mp-1198948",
"created_at": "2022-09-04T14:42:54.180681Z",
"structure_string": "Y10 Ge20 Rh8\n1.0\n13.104588 0.000000 0.000000\n0.000000 13.104588 0.000000\n0.000000 0.000000 4.317926\nY Ge Rh\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.675719 0.175719 0.500000 Y\n0.324281 0.824281 0.500000 Y\n0.175719 0.324281 0.500000 Y\n0.824281 0.675719 0.500000 Y\n0.886648 0.386648 0.500000 Y\n0.113352 0.613352 0.500000 Y\n0.386648 0.113352 0.500000 Y\n0.613352 0.886648 0.500000 Y\n0.566291 0.066291 0.000000 Ge\n0.433709 0.933709 0.000000 Ge\n0.066291 0.433709 0.000000 Ge\n0.933709 0.566291 0.000000 Ge\n0.661135 0.699907 0.000000 Ge\n0.338865 0.300093 0.000000 Ge\n0.161135 0.800093 0.000000 Ge\n0.838865 0.199907 0.000000 Ge\n0.300093 0.661135 0.000000 Ge\n0.699907 0.338865 0.000000 Ge\n0.199907 0.161135 0.000000 Ge\n0.800093 0.838865 0.000000 Ge\n0.659402 0.503029 0.500000 Ge\n0.340598 0.496971 0.500000 Ge\n0.159402 0.996971 0.500000 Ge\n0.840598 0.003029 0.500000 Ge\n0.496971 0.659402 0.500000 Ge\n0.503029 0.340598 0.500000 Ge\n0.003029 0.159402 0.500000 Ge\n0.996971 0.840598 0.500000 Ge\n0.745672 0.521999 0.000000 Rh\n0.254328 0.478001 0.000000 Rh\n0.245672 0.978001 0.000000 Rh\n0.754328 0.021999 0.000000 Rh\n0.478001 0.745672 0.000000 Rh\n0.521999 0.254328 0.000000 Rh\n0.021999 0.245672 0.000000 Rh\n0.978001 0.754328 0.000000 Rh\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Y",
"density": 7.087856856486703,
"density_atomic": 0.05124619895460892,
"volume": 741.5184106368225,
"volume_molar": 11.751390118385334,
"formula_full": "Y10 Ge20 Rh8",
"formula_reduced": "Y5(Ge5Rh2)2",
"formula_anonymous": "A4B5C10",
"energy": -246.94347285,
"energy_per_atom": -6.498512443421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.94347285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030463,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.660000Z",
"spacegroup": 127
},
{
"id": "mp-22611",
"created_at": "2022-09-04T14:42:54.182589Z",
"structure_string": "In1 Fe2 Cu1 Se4\n1.0\n-2.882489 2.882489 5.777038\n2.882489 -2.882489 5.777038\n2.882489 2.882489 -5.777038\nIn Fe Cu Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 In\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.500000 0.500000 0.000000 Cu\n0.399611 0.865217 0.000000 Se\n0.600389 0.600389 0.465607 Se\n0.134783 0.134783 0.534393 Se\n0.865217 0.399611 0.000000 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"In",
"Fe",
"Cu",
"Se"
],
"chemical_system": "Cu-Fe-In-Se",
"density": 5.240168069212066,
"density_atomic": 0.04166673342829989,
"volume": 191.999692362887,
"volume_molar": 14.453114666075031,
"formula_full": "In1 Fe2 Cu1 Se4",
"formula_reduced": "InFe2CuSe4",
"formula_anonymous": "ABC2D4",
"energy": -41.28023049,
"energy_per_atom": -5.16002881125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.39223049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8605981,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.069000Z",
"spacegroup": 121
},
{
"id": "mp-542177",
"created_at": "2022-09-04T14:42:54.185130Z",
"structure_string": "Pu3 Al9\n1.0\n7.378445 -3.059976 0.000000\n7.378445 3.059976 0.000000\n6.109417 0.000000 5.145865\nPu Al\n3 9\ndirect\n0.000000 0.000000 0.000000 Pu\n0.219099 0.219099 0.219099 Pu\n0.780901 0.780901 0.780901 Pu\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.753310 0.289423 0.289423 Al\n0.289423 0.289423 0.753310 Al\n0.289423 0.753310 0.289423 Al\n0.710577 0.246690 0.710577 Al\n0.246690 0.710577 0.710577 Al\n0.710577 0.710577 0.246690 Al\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pu",
"Al"
],
"chemical_system": "Al-Pu",
"density": 6.966400664281548,
"density_atomic": 0.051642825719174675,
"volume": 232.36528661801074,
"volume_molar": 11.661137197928374,
"formula_full": "Pu3 Al9",
"formula_reduced": "PuAl3",
"formula_anonymous": "AB3",
"energy": -80.00642957,
"energy_per_atom": -6.6672024641666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.00642957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.4091415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.009000Z",
"spacegroup": 166
},
{
"id": "mp-558401",
"created_at": "2022-09-04T14:42:54.186223Z",
"structure_string": "Na10 W2 N2 O8\n1.0\n2.923616 -4.996835 0.000000\n2.923616 4.996835 0.000000\n0.000000 0.000000 10.771975\nNa W N O\n10 2 2 8\ndirect\n0.465478 0.836107 0.759155 Na\n0.176082 0.793090 0.009146 Na\n0.823918 0.206910 0.509146 Na\n0.163893 0.534522 0.259155 Na\n0.428577 0.428577 0.025714 Na\n0.571423 0.571423 0.525714 Na\n0.836107 0.465478 0.759155 Na\n0.206910 0.823918 0.509146 Na\n0.793090 0.176082 0.009146 Na\n0.534522 0.163893 0.259155 Na\n0.208197 0.208197 0.747808 W\n0.791803 0.791803 0.247808 W\n0.097560 0.097560 0.223220 N\n0.902440 0.902440 0.723220 N\n0.187822 0.461844 0.631397 O\n0.812178 0.538156 0.131397 O\n0.144058 0.416072 0.876931 O\n0.538156 0.812178 0.131397 O\n0.461844 0.187822 0.631397 O\n0.416072 0.144058 0.876931 O\n0.583928 0.855942 0.376931 O\n0.855942 0.583928 0.376931 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"W",
"N",
"O"
],
"chemical_system": "N-Na-O-W",
"density": 3.9759545979842126,
"density_atomic": 0.06990077799879815,
"volume": 314.731833176138,
"volume_molar": 8.615270004725186,
"formula_full": "Na10 W2 N2 O8",
"formula_reduced": "Na5WNO4",
"formula_anonymous": "ABC4D5",
"energy": -131.52145863,
"energy_per_atom": -5.978248119545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.42745863,
"band_gap": 3.0457,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.758000Z",
"spacegroup": 36
},
{
"id": "mp-8275",
"created_at": "2022-09-04T14:42:54.186911Z",
"structure_string": "Cd2 Ge2 O6\n1.0\n5.302098 -2.597206 0.000000\n5.302098 2.597206 0.000000\n4.029871 0.000000 4.314843\nCd Ge O\n2 2 6\ndirect\n0.632572 0.632572 0.632572 Cd\n0.367428 0.367428 0.367428 Cd\n0.840468 0.840468 0.840468 Ge\n0.159532 0.159532 0.159532 Ge\n0.812245 0.034953 0.439688 O\n0.439688 0.812245 0.034953 O\n0.034953 0.439688 0.812245 O\n0.187755 0.965047 0.560312 O\n0.965047 0.560312 0.187755 O\n0.560312 0.187755 0.965047 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cd",
"Ge",
"O"
],
"chemical_system": "Cd-Ge-O",
"density": 6.512947354272025,
"density_atomic": 0.08414936790911526,
"volume": 118.83630558937064,
"volume_molar": 7.156489596575647,
"formula_full": "Cd2 Ge2 O6",
"formula_reduced": "CdGeO3",
"formula_anonymous": "ABC3",
"energy": -59.21550844000001,
"energy_per_atom": -5.921550844,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.09350844,
"band_gap": 1.4099,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.791000Z",
"spacegroup": 148
},
{
"id": "mp-1097682",
"created_at": "2022-09-04T14:42:54.194807Z",
"structure_string": "Ti1 Mo1 W2\n1.0\n-4.552481 5.438001 7.675528\n4.552481 -5.438001 7.675528\n4.552481 5.438001 -7.675528\nTi Mo W\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Mo\n0.000000 0.252874 0.252874 W\n0.000000 0.747126 0.747126 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mo",
"W"
],
"chemical_system": "Mo-Ti-W",
"density": 1.117449796869983,
"density_atomic": 0.005262647904099221,
"volume": 760.0736497846055,
"volume_molar": 114.43176267424596,
"formula_full": "Ti1 Mo1 W2",
"formula_reduced": "TiMoW2",
"formula_anonymous": "ABC2",
"energy": -25.69342732,
"energy_per_atom": -6.42335683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.69342732,
"band_gap": 0.0459,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.3242053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.107000Z",
"spacegroup": 71
},
{
"id": "mp-8768",
"created_at": "2022-09-04T14:42:54.658903Z",
"structure_string": "K4 Co2 Se4\n1.0\n-3.117398 3.518708 6.637597\n3.117398 -3.518708 6.637597\n3.117398 3.518708 -6.637597\nK Co Se\n4 2 4\ndirect\n0.816788 0.144157 0.672632 K\n0.183212 0.855843 0.327368 K\n0.528475 0.355843 0.172632 K\n0.471525 0.644157 0.827368 K\n0.000000 0.750000 0.750000 Co\n0.000000 0.250000 0.250000 Co\n0.714204 0.898495 0.815709 Se\n0.285796 0.101505 0.184291 Se\n0.917215 0.601505 0.315709 Se\n0.082785 0.398495 0.684291 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Co",
"Se"
],
"chemical_system": "Co-K-Se",
"density": 3.364558295109659,
"density_atomic": 0.03433631203739363,
"volume": 291.23686868611856,
"volume_molar": 17.538694177294424,
"formula_full": "K4 Co2 Se4",
"formula_reduced": "K2CoSe2",
"formula_anonymous": "AB2C2",
"energy": -41.84459353,
"energy_per_atom": -4.184459352999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.95659353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9993667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.123000Z",
"spacegroup": 72
},
{
"id": "mp-1173772",
"created_at": "2022-09-04T14:42:54.195321Z",
"structure_string": "Na4 Ca1 Fe4 P6 O24\n1.0\n6.328198 6.165237 0.000000\n-6.328198 6.165237 0.000000\n0.000000 2.622889 5.936719\nNa Ca Fe P O\n4 1 4 6 24\ndirect\n0.503082 0.496537 0.247168 Na\n0.503463 0.496918 0.752832 Na\n0.006203 0.993797 0.000000 Na\n0.732786 0.267214 0.000000 Na\n0.262868 0.737132 0.500000 Ca\n0.927919 0.615989 0.392027 Fe\n0.384011 0.072081 0.607973 Fe\n0.064763 0.375637 0.115213 Fe\n0.624363 0.935237 0.884787 Fe\n0.276319 0.723681 0.000000 P\n0.725525 0.274475 0.500000 P\n0.651195 0.857415 0.383159 P\n0.142585 0.348805 0.616841 P\n0.349353 0.143979 0.115434 P\n0.856021 0.650647 0.884566 P\n0.150387 0.743790 0.211571 O\n0.256210 0.849613 0.788429 O\n0.848026 0.258226 0.285876 O\n0.741774 0.151974 0.714124 O\n0.533832 0.711231 0.436202 O\n0.288769 0.466168 0.563798 O\n0.461542 0.289358 0.069700 O\n0.710642 0.538458 0.930300 O\n0.253021 0.556135 0.973726 O\n0.443865 0.746979 0.026274 O\n0.746115 0.445291 0.520962 O\n0.554709 0.253885 0.479038 O\n0.821966 0.811838 0.367518 O\n0.188162 0.178034 0.632482 O\n0.177334 0.184357 0.125276 O\n0.815643 0.822666 0.874724 O\n0.660548 0.981895 0.154986 O\n0.018105 0.339452 0.845014 O\n0.342146 0.016979 0.344495 O\n0.983021 0.657854 0.655505 O\n0.591647 0.938583 0.575779 O\n0.061417 0.408353 0.424221 O\n0.407114 0.059449 0.925332 O\n0.940551 0.592886 0.074668 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-Na-O-P",
"density": 3.3166499507431184,
"density_atomic": 0.08418956837183689,
"volume": 463.2402891977088,
"volume_molar": 7.1530723775684875,
"formula_full": "Na4 Ca1 Fe4 P6 O24",
"formula_reduced": "Na4CaFe4(PO4)6",
"formula_anonymous": "AB4C4D6E24",
"energy": -291.26892071,
"energy_per_atom": -7.468433864358974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.75692071,
"band_gap": 2.1879,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.168000Z",
"spacegroup": 5
},
{
"id": "mp-30051",
"created_at": "2022-09-04T14:42:54.200253Z",
"structure_string": "Si12 C4 Cl28\n1.0\n4.509483 8.210452 0.000000\n-4.509483 8.210452 0.000000\n0.000000 4.568758 17.582290\nSi C Cl\n12 4 28\ndirect\n0.614133 0.638335 0.092967 Si\n0.151784 0.758737 0.312888 Si\n0.758737 0.151784 0.812888 Si\n0.598071 0.529759 0.778516 Si\n0.241263 0.848216 0.187112 Si\n0.361665 0.385867 0.407033 Si\n0.385867 0.361665 0.907033 Si\n0.638335 0.614133 0.592967 Si\n0.470241 0.401929 0.721484 Si\n0.401929 0.470241 0.221484 Si\n0.848216 0.241263 0.687112 Si\n0.529759 0.598071 0.278516 Si\n0.641757 0.461305 0.679402 C\n0.358243 0.538695 0.320598 C\n0.538695 0.358243 0.820598 C\n0.461305 0.641757 0.179402 C\n0.405069 0.776800 0.784207 Cl\n0.206274 0.488645 0.180476 Cl\n0.488645 0.206274 0.680476 Cl\n0.793726 0.511355 0.819524 Cl\n0.260258 0.060360 0.174797 Cl\n0.939640 0.739742 0.325203 Cl\n0.511355 0.793726 0.319524 Cl\n0.060360 0.260258 0.674797 Cl\n0.085609 0.900182 0.109140 Cl\n0.099818 0.914391 0.390860 Cl\n0.914391 0.099818 0.890860 Cl\n0.900182 0.085609 0.609140 Cl\n0.799158 0.397614 0.069680 Cl\n0.602386 0.200842 0.430320 Cl\n0.200842 0.602386 0.930320 Cl\n0.397614 0.799158 0.569680 Cl\n0.733256 0.757085 0.109672 Cl\n0.242915 0.266744 0.390328 Cl\n0.266744 0.242915 0.890328 Cl\n0.757085 0.733256 0.609672 Cl\n0.491847 0.764352 0.998404 Cl\n0.235648 0.508153 0.501596 Cl\n0.508153 0.235648 0.001596 Cl\n0.764352 0.491847 0.498404 Cl\n0.223200 0.594931 0.715793 Cl\n0.594931 0.223200 0.215793 Cl\n0.776800 0.405069 0.284207 Cl\n0.739742 0.939640 0.825203 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Si",
"C",
"Cl"
],
"chemical_system": "C-Cl-Si",
"density": 1.7571997978459297,
"density_atomic": 0.033795075525018856,
"volume": 1301.9648370788914,
"volume_molar": 17.819580712408072,
"formula_full": "Si12 C4 Cl28",
"formula_reduced": "Si3CCl7",
"formula_anonymous": "AB3C7",
"energy": -213.57119917,
"energy_per_atom": -4.853890890227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.37919917,
"band_gap": 4.005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004356,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.563000Z",
"spacegroup": 15
},
{
"id": "mp-1188325",
"created_at": "2022-09-04T14:42:54.201903Z",
"structure_string": "Ca2 C8 O8\n1.0\n6.982258 0.000000 0.000000\n-3.491129 3.491129 5.151803\n0.000000 -6.982258 0.000000\nCa C O\n2 8 8\ndirect\n0.500000 0.000000 0.500000 Ca\n0.750000 0.500000 0.250000 Ca\n0.059147 0.118294 0.059147 C\n0.309147 0.618294 0.809147 C\n0.190853 0.381706 0.690853 C\n0.940853 0.881706 0.940853 C\n0.198958 0.397915 0.198958 C\n0.448958 0.897915 0.948958 C\n0.051042 0.102085 0.551042 C\n0.801042 0.602085 0.801042 C\n0.417735 0.516011 0.258006 O\n0.508006 0.016011 0.848277 O\n0.508006 0.016011 0.167735 O\n0.098277 0.516011 0.258006 O\n0.832265 0.983989 0.491994 O\n0.741994 0.483989 0.901723 O\n0.741994 0.483989 0.582265 O\n0.151723 0.983989 0.491994 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 2.011452631530477,
"density_atomic": 0.07166737090977504,
"volume": 251.16032263358633,
"volume_molar": 8.402904534591505,
"formula_full": "Ca2 C8 O8",
"formula_reduced": "Ca(CO)4",
"formula_anonymous": "AB4C4",
"energy": -143.7132517,
"energy_per_atom": -7.984069538888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.2172517,
"band_gap": 3.8244,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0140988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.780000Z",
"spacegroup": 141
},
{
"id": "mp-984703",
"created_at": "2022-09-04T14:42:54.208618Z",
"structure_string": "Ce1 Ge5\n1.0\n-2.001629 3.086008 4.930649\n2.001629 -3.086008 4.930649\n2.001629 3.086008 -4.930649\nCe Ge\n1 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.121818 0.330738 0.791080 Ge\n0.539658 0.330738 0.208920 Ge\n0.460342 0.669262 0.791080 Ge\n0.878182 0.669262 0.208920 Ge\n0.500000 0.000000 0.500000 Ge\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Ge"
],
"chemical_system": "Ce-Ge",
"density": 6.860331836203613,
"density_atomic": 0.049250034561434106,
"volume": 121.82732567457688,
"volume_molar": 12.227688393777735,
"formula_full": "Ce1 Ge5",
"formula_reduced": "CeGe5",
"formula_anonymous": "AB5",
"energy": -30.83064559,
"energy_per_atom": -5.138440931666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.83064559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3375509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.363000Z",
"spacegroup": 71
},
{
"id": "mp-504754",
"created_at": "2022-09-04T14:42:54.214268Z",
"structure_string": "V4 P8 H16 O36\n1.0\n9.169328 0.000000 0.000000\n0.000000 9.169328 0.000000\n0.000000 0.000000 7.886609\nV P H O\n4 8 16 36\ndirect\n0.000000 0.500000 0.204378 V\n0.500000 0.000000 0.295622 V\n0.500000 0.000000 0.795622 V\n0.000000 0.500000 0.704378 V\n0.795693 0.204307 0.250000 P\n0.704307 0.704307 0.250000 P\n0.295693 0.295693 0.250000 P\n0.204307 0.795693 0.250000 P\n0.704307 0.295693 0.750000 P\n0.795693 0.795693 0.750000 P\n0.204307 0.204307 0.750000 P\n0.295693 0.704307 0.750000 P\n0.334111 0.465060 0.448123 H\n0.965060 0.165889 0.448123 H\n0.034940 0.834111 0.448123 H\n0.665889 0.534940 0.448123 H\n0.165889 0.965060 0.051877 H\n0.834111 0.034940 0.051877 H\n0.465060 0.334111 0.051877 H\n0.534940 0.665889 0.051877 H\n0.165889 0.034940 0.551877 H\n0.534940 0.334111 0.551877 H\n0.465060 0.665889 0.551877 H\n0.834111 0.965060 0.551877 H\n0.334111 0.534940 0.948123 H\n0.665889 0.465060 0.948123 H\n0.034940 0.165889 0.948123 H\n0.965060 0.834111 0.948123 H\n0.829196 0.365814 0.243319 O\n0.865814 0.670804 0.243319 O\n0.134186 0.329196 0.243319 O\n0.170804 0.634186 0.243319 O\n0.670804 0.865814 0.256681 O\n0.329196 0.134186 0.256681 O\n0.365814 0.829196 0.256681 O\n0.634186 0.170804 0.256681 O\n0.670804 0.134186 0.756681 O\n0.634186 0.829196 0.756681 O\n0.365814 0.170804 0.756681 O\n0.329196 0.865814 0.756681 O\n0.829196 0.634186 0.743319 O\n0.170804 0.365814 0.743319 O\n0.134186 0.670804 0.743319 O\n0.865814 0.329196 0.743319 O\n0.869636 0.132363 0.086941 O\n0.632363 0.630364 0.086941 O\n0.367637 0.369636 0.086941 O\n0.130364 0.867637 0.086941 O\n0.630364 0.632363 0.413059 O\n0.369636 0.367637 0.413059 O\n0.132363 0.869636 0.413059 O\n0.867637 0.130364 0.413059 O\n0.630364 0.367637 0.913059 O\n0.867637 0.869636 0.913059 O\n0.132363 0.130364 0.913059 O\n0.369636 0.632363 0.913059 O\n0.869636 0.867637 0.586941 O\n0.130364 0.132363 0.586941 O\n0.367637 0.630364 0.586941 O\n0.632363 0.369636 0.586941 O\n0.000000 0.500000 0.993599 O\n0.500000 0.000000 0.506401 O\n0.500000 0.000000 0.006401 O\n0.000000 0.500000 0.493599 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"V",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-V",
"density": 2.6136260412321026,
"density_atomic": 0.09651940750103451,
"volume": 663.0790807466782,
"volume_molar": 6.239305561356097,
"formula_full": "V4 P8 H16 O36",
"formula_reduced": "VP2H4O9",
"formula_anonymous": "AB2C4D9",
"energy": -447.21966942,
"energy_per_atom": -6.9878073346875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.68766942,
"band_gap": 2.6242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0025539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.569000Z",
"spacegroup": 130
}
]
}