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_gap_direct&page=1774",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=1772",
"results": [
{
"id": "mp-779465",
"created_at": "2022-09-04T14:39:57.979295Z",
"structure_string": "Ti34 N12 O48\n1.0\n4.839315 -5.732579 0.000000\n4.839315 5.732579 0.000000\n0.000000 0.000000 20.067919\nTi N O\n34 12 48\ndirect\n0.305918 0.639372 0.096487 Ti\n0.021208 0.362219 0.663590 Ti\n0.021208 0.362219 0.836410 Ti\n0.305197 0.639114 0.587784 Ti\n0.305918 0.639372 0.403513 Ti\n0.305197 0.639114 0.912216 Ti\n0.031709 0.365482 0.158743 Ti\n0.031709 0.365482 0.341257 Ti\n0.032241 0.027538 0.750000 Ti\n0.027538 0.032241 0.250000 Ti\n0.637414 0.637414 0.000000 Ti\n0.637414 0.637414 0.500000 Ti\n0.365482 0.031709 0.841257 Ti\n0.698693 0.360771 0.250000 Ti\n0.639114 0.305197 0.087784 Ti\n0.639372 0.305918 0.903513 Ti\n0.639114 0.305197 0.412216 Ti\n0.362219 0.021208 0.336410 Ti\n0.362219 0.021208 0.163590 Ti\n0.365482 0.031709 0.658743 Ti\n0.639372 0.305918 0.596487 Ti\n0.303766 0.967788 0.000512 Ti\n0.303766 0.967788 0.499488 Ti\n0.967788 0.303766 0.500512 Ti\n0.967788 0.303766 0.999488 Ti\n0.360771 0.698693 0.750000 Ti\n0.972348 0.972413 0.411070 Ti\n0.972413 0.972348 0.911070 Ti\n0.687422 0.694461 0.163487 Ti\n0.972348 0.972413 0.088930 Ti\n0.687422 0.694461 0.336513 Ti\n0.972413 0.972348 0.588930 Ti\n0.694461 0.687422 0.836513 Ti\n0.694461 0.687422 0.663487 Ti\n0.063861 0.063861 0.000000 N\n0.063861 0.063861 0.500000 N\n0.625791 0.599802 0.250000 N\n0.599802 0.625791 0.750000 N\n0.728381 0.398147 0.999517 N\n0.266317 0.959296 0.250000 N\n0.728381 0.398147 0.500483 N\n0.270355 0.937087 0.750000 N\n0.937087 0.270355 0.250000 N\n0.398147 0.728381 0.499517 N\n0.959296 0.266317 0.750000 N\n0.398147 0.728381 0.000483 N\n0.210579 0.542937 0.320383 O\n0.213613 0.548047 0.684299 O\n0.121606 0.448865 0.565187 O\n0.116084 0.450572 0.064000 O\n0.121606 0.448865 0.934813 O\n0.116084 0.450572 0.436000 O\n0.210579 0.542937 0.179617 O\n0.213613 0.548047 0.815701 O\n0.140246 0.142950 0.156204 O\n0.140246 0.142950 0.343796 O\n0.142950 0.140246 0.843796 O\n0.142950 0.140246 0.656204 O\n0.522094 0.522407 0.906335 O\n0.522407 0.522094 0.406335 O\n0.522094 0.522407 0.593665 O\n0.522407 0.522094 0.093665 O\n0.809734 0.473712 0.156162 O\n0.542937 0.210579 0.820383 O\n0.809734 0.473712 0.343838 O\n0.548047 0.213613 0.315701 O\n0.548047 0.213613 0.184299 O\n0.448865 0.121606 0.065187 O\n0.448865 0.121606 0.434812 O\n0.450572 0.116084 0.936000 O\n0.184050 0.849790 0.909292 O\n0.823103 0.489947 0.850263 O\n0.542937 0.210579 0.679617 O\n0.450572 0.116084 0.564000 O\n0.188188 0.853959 0.093963 O\n0.188188 0.853959 0.406037 O\n0.823103 0.489947 0.649737 O\n0.184050 0.849790 0.590708 O\n0.473712 0.809734 0.843838 O\n0.473712 0.809734 0.656162 O\n0.853959 0.188188 0.593963 O\n0.849790 0.184050 0.409292 O\n0.853959 0.188188 0.906037 O\n0.489947 0.823103 0.149737 O\n0.489947 0.823103 0.350263 O\n0.849790 0.184050 0.090708 O\n0.881619 0.879978 0.684158 O\n0.782471 0.789338 0.935102 O\n0.879978 0.881619 0.315842 O\n0.881619 0.879978 0.815842 O\n0.879978 0.881619 0.184158 O\n0.782471 0.789338 0.564898 O\n0.789338 0.782471 0.435102 O\n0.789338 0.782471 0.064898 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 3.8231484205814583,
"density_atomic": 0.0844231549598081,
"volume": 1113.4386063249024,
"volume_molar": 7.1332808669221155,
"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
"formula_anonymous": "A6B17C24",
"energy": -893.1513538399998,
"energy_per_atom": -9.501610147234041,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -855.84335384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0617943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.866000Z",
"spacegroup": 40
},
{
"id": "mp-3680",
"created_at": "2022-09-04T14:39:57.979914Z",
"structure_string": "Er8 Fe56 B4\n1.0\n8.716964 0.000000 0.000000\n0.000000 8.716964 0.000000\n0.000000 0.000000 11.846352\nEr Fe B\n8 56 4\ndirect\n0.266698 0.733302 0.000000 Er\n0.766698 0.766698 0.500000 Er\n0.233302 0.233302 0.500000 Er\n0.733302 0.266698 0.000000 Er\n0.856436 0.856436 0.000000 Er\n0.643564 0.356436 0.500000 Er\n0.356436 0.643564 0.500000 Er\n0.143564 0.143564 0.000000 Er\n0.141498 0.462832 0.325686 Fe\n0.858502 0.537168 0.325686 Fe\n0.462832 0.141498 0.674314 Fe\n0.962832 0.358502 0.825686 Fe\n0.037168 0.641498 0.825686 Fe\n0.358502 0.962832 0.174314 Fe\n0.641498 0.037168 0.174314 Fe\n0.537168 0.858502 0.674314 Fe\n0.858502 0.537168 0.674314 Fe\n0.141498 0.462832 0.674314 Fe\n0.537168 0.858502 0.325686 Fe\n0.037168 0.641498 0.174314 Fe\n0.962832 0.358502 0.174314 Fe\n0.641498 0.037168 0.825686 Fe\n0.358502 0.962832 0.825686 Fe\n0.462832 0.141498 0.325686 Fe\n0.066014 0.724366 0.374062 Fe\n0.933986 0.275634 0.374062 Fe\n0.724366 0.066014 0.625938 Fe\n0.224366 0.433986 0.874062 Fe\n0.775634 0.566014 0.874062 Fe\n0.433986 0.224366 0.125938 Fe\n0.566014 0.775634 0.125938 Fe\n0.275634 0.933986 0.625938 Fe\n0.933986 0.275634 0.625938 Fe\n0.066014 0.724366 0.625938 Fe\n0.275634 0.933986 0.374062 Fe\n0.775634 0.566014 0.125938 Fe\n0.224366 0.433986 0.125938 Fe\n0.566014 0.775634 0.874062 Fe\n0.433986 0.224366 0.874062 Fe\n0.724366 0.066014 0.374062 Fe\n0.817021 0.817021 0.745905 Fe\n0.182979 0.182979 0.745905 Fe\n0.817021 0.817021 0.254095 Fe\n0.317021 0.682979 0.245905 Fe\n0.682979 0.317021 0.245905 Fe\n0.682979 0.317021 0.754095 Fe\n0.317021 0.682979 0.754095 Fe\n0.182979 0.182979 0.254095 Fe\n0.597149 0.597149 0.699448 Fe\n0.402851 0.402851 0.699448 Fe\n0.597149 0.597149 0.300552 Fe\n0.097149 0.902851 0.199448 Fe\n0.902851 0.097149 0.199448 Fe\n0.902851 0.097149 0.800552 Fe\n0.097149 0.902851 0.800552 Fe\n0.402851 0.402851 0.300552 Fe\n0.000000 0.000000 0.616001 Fe\n0.500000 0.500000 0.116001 Fe\n0.500000 0.500000 0.883999 Fe\n0.000000 0.000000 0.383999 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.624910 0.624910 0.000000 B\n0.875090 0.124910 0.500000 B\n0.124910 0.875090 0.500000 B\n0.375090 0.375090 0.000000 B\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Er",
"Fe",
"B"
],
"chemical_system": "B-Er-Fe",
"density": 8.317238094211541,
"density_atomic": 0.07554292122375363,
"volume": 900.1505223578534,
"volume_molar": 7.9718134570978245,
"formula_full": "Er8 Fe56 B4",
"formula_reduced": "Er2Fe14B",
"formula_anonymous": "AB2C14",
"energy": -545.57720079,
"energy_per_atom": -8.023194129264706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.57720079,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 123.816531,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.499000Z",
"spacegroup": 136
},
{
"id": "mp-1394001",
"created_at": "2022-09-04T14:39:57.989635Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n1.486140 7.262612 0.000000\n-1.486140 7.262612 0.000000\n0.000000 6.030858 7.211534\nMg Cr O\n2 4 8\ndirect\n0.677921 0.677921 0.307051 Mg\n0.322079 0.322079 0.692949 Mg\n0.365709 0.365709 0.954482 Cr\n0.855674 0.855674 0.316513 Cr\n0.144326 0.144326 0.683487 Cr\n0.634291 0.634291 0.045518 Cr\n0.138948 0.138948 0.904616 O\n0.537667 0.537667 0.743402 O\n0.462333 0.462333 0.256598 O\n0.861052 0.861052 0.095384 O\n0.832060 0.832060 0.833814 O\n0.217863 0.217863 0.414098 O\n0.167940 0.167940 0.166186 O\n0.782137 0.782137 0.585902 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 4.102385003433138,
"density_atomic": 0.0899327385121569,
"volume": 155.6718969266961,
"volume_molar": 6.69627196906268,
"formula_full": "Mg2 Cr4 O8",
"formula_reduced": "MgCr2O4",
"formula_anonymous": "AB2C4",
"energy": -115.50562465000002,
"energy_per_atom": -8.250401760714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.01362465,
"band_gap": 2.1395,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0024634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.103000Z",
"spacegroup": 12
},
{
"id": "mp-17435",
"created_at": "2022-09-04T14:39:57.993196Z",
"structure_string": "Zr8 Fe8 Si14\n1.0\n-6.540509 6.540509 2.522583\n6.540509 -6.540509 2.522583\n6.540509 6.540509 -2.522583\nZr Fe Si\n8 8 14\ndirect\n0.696459 0.500000 0.196459 Zr\n0.500000 0.696459 0.196459 Zr\n0.500000 0.303541 0.803541 Zr\n0.303541 0.500000 0.803541 Zr\n0.861937 0.861937 0.723875 Zr\n0.138063 0.861937 0.000000 Zr\n0.861937 0.138063 0.000000 Zr\n0.138063 0.138063 0.276125 Zr\n0.102155 0.897845 0.500000 Fe\n0.897845 0.397845 0.795690 Fe\n0.602155 0.102155 0.204310 Fe\n0.102155 0.602155 0.204310 Fe\n0.602155 0.397845 0.500000 Fe\n0.397845 0.897845 0.795690 Fe\n0.897845 0.102155 0.500000 Fe\n0.397845 0.602155 0.500000 Fe\n0.749918 0.749918 0.000000 Si\n0.250082 0.250082 0.000000 Si\n0.091226 0.500000 0.591226 Si\n0.500000 0.091226 0.591226 Si\n0.500000 0.908774 0.408774 Si\n0.908774 0.500000 0.408774 Si\n0.699553 0.000000 0.699553 Si\n0.000000 0.699553 0.699553 Si\n0.710468 0.710468 0.420936 Si\n0.289532 0.710468 0.000000 Si\n0.300447 0.000000 0.300447 Si\n0.710468 0.289532 0.000000 Si\n0.289532 0.289532 0.579064 Si\n0.000000 0.300447 0.300447 Si\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Zr",
"density": 6.038801598732182,
"density_atomic": 0.06950126407822982,
"volume": 431.64682539057634,
"volume_molar": 8.664793137030642,
"formula_full": "Zr8 Fe8 Si14",
"formula_reduced": "Zr4Fe4Si7",
"formula_anonymous": "A4B4C7",
"energy": -233.49384446,
"energy_per_atom": -7.783128148666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.48784446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5851335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.545000Z",
"spacegroup": 139
},
{
"id": "mp-13170",
"created_at": "2022-09-04T14:39:58.290680Z",
"structure_string": "K2 Na2 Gd2 Nb2 O10\n1.0\n5.721154 0.000000 0.000000\n0.000000 5.721154 0.000000\n0.000000 0.000000 8.368568\nK Na Gd Nb O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.241916 Na\n0.500000 0.000000 0.758084 Na\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Gd\n0.500000 0.000000 0.261402 Nb\n0.000000 0.500000 0.738598 Nb\n0.000000 0.500000 0.962868 O\n0.500000 0.000000 0.037132 O\n0.232642 0.732642 0.665371 O\n0.767358 0.267358 0.665371 O\n0.732642 0.232642 0.334629 O\n0.232642 0.267358 0.665371 O\n0.767358 0.732642 0.665371 O\n0.267358 0.232642 0.334629 O\n0.267358 0.767358 0.334629 O\n0.732642 0.767358 0.334629 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"Na",
"Gd",
"Nb",
"O"
],
"chemical_system": "Gd-K-Na-Nb-O",
"density": 4.755696735139459,
"density_atomic": 0.06571342139392757,
"volume": 273.9166462220356,
"volume_molar": 9.164247778090113,
"formula_full": "K2 Na2 Gd2 Nb2 O10",
"formula_reduced": "KNaGdNbO5",
"formula_anonymous": "ABCDE5",
"energy": -156.90137742000002,
"energy_per_atom": -8.71674319,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.03137742,
"band_gap": 2.7742,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9963943,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.583000Z",
"spacegroup": 129
},
{
"id": "mp-758701",
"created_at": "2022-09-04T14:39:58.012909Z",
"structure_string": "Li4 Ti3 Mn3 Sb2 O16\n1.0\n3.002906 5.320891 0.000000\n-3.002906 5.320891 0.000000\n0.000000 0.306644 9.903584\nLi Ti Mn Sb O\n4 3 3 2 16\ndirect\n0.655929 0.655929 0.096045 Li\n0.995286 0.995286 0.011861 Li\n0.008963 0.008963 0.509438 Li\n0.334382 0.334382 0.602209 Li\n0.347000 0.834181 0.783968 Ti\n0.834181 0.347000 0.783968 Ti\n0.170765 0.170765 0.283522 Ti\n0.832055 0.832055 0.793499 Mn\n0.172203 0.662446 0.284230 Mn\n0.662446 0.172203 0.284230 Mn\n0.677384 0.677384 0.503937 Sb\n0.332173 0.332173 0.012567 Sb\n0.335649 0.854040 0.394614 O\n0.520023 0.520023 0.670532 O\n0.649589 0.649589 0.894407 O\n0.011547 0.011547 0.700202 O\n0.002902 0.002902 0.196618 O\n0.854040 0.335649 0.394614 O\n0.492872 0.970179 0.665104 O\n0.970179 0.492872 0.665104 O\n0.165842 0.165842 0.903079 O\n0.848945 0.848945 0.405675 O\n0.031459 0.462746 0.147700 O\n0.462746 0.031459 0.147700 O\n0.325273 0.325273 0.388250 O\n0.174011 0.665089 0.909867 O\n0.473609 0.473609 0.149817 O\n0.665089 0.174011 0.909867 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb-Ti",
"density": 4.384757462860975,
"density_atomic": 0.08847275396001764,
"volume": 316.48161435840103,
"volume_molar": 6.806774391494029,
"formula_full": "Li4 Ti3 Mn3 Sb2 O16",
"formula_reduced": "Li4Ti3Mn3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -216.98949492,
"energy_per_atom": -7.749624818571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.99349492,
"band_gap": 0.0251000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9996407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.875000Z",
"spacegroup": 8
},
{
"id": "mp-1212046",
"created_at": "2022-09-04T14:39:58.015566Z",
"structure_string": "K8 Ho4 Cl20\n1.0\n8.057820 0.000000 0.000000\n0.000000 8.526045 0.000000\n0.000000 0.000000 13.063258\nK Ho Cl\n8 4 20\ndirect\n0.533771 0.500919 0.825708 K\n0.466229 0.499081 0.174292 K\n0.033771 0.499081 0.674292 K\n0.466229 0.000919 0.174292 K\n0.966229 0.500919 0.325708 K\n0.533771 0.999081 0.825708 K\n0.966229 0.999081 0.325708 K\n0.033771 0.000919 0.674292 K\n0.572358 0.750000 0.502362 Ho\n0.427642 0.250000 0.497638 Ho\n0.072358 0.250000 0.997638 Ho\n0.927642 0.750000 0.002362 Ho\n0.832217 0.750000 0.804811 Cl\n0.167783 0.250000 0.195189 Cl\n0.332217 0.250000 0.695189 Cl\n0.667783 0.750000 0.304811 Cl\n0.368317 0.750000 0.663556 Cl\n0.631683 0.250000 0.336444 Cl\n0.868317 0.250000 0.836444 Cl\n0.131683 0.750000 0.163556 Cl\n0.907773 0.750000 0.513693 Cl\n0.092227 0.250000 0.486307 Cl\n0.407773 0.250000 0.986307 Cl\n0.592227 0.750000 0.013693 Cl\n0.653272 0.040722 0.579301 Cl\n0.346728 0.959278 0.420699 Cl\n0.153272 0.959278 0.920699 Cl\n0.346728 0.540722 0.420699 Cl\n0.846728 0.040722 0.079301 Cl\n0.653272 0.459278 0.579301 Cl\n0.846728 0.459278 0.079301 Cl\n0.153272 0.540722 0.920699 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Ho",
"Cl"
],
"chemical_system": "Cl-Ho-K",
"density": 3.1113349149278084,
"density_atomic": 0.035656055074841514,
"volume": 897.4632760924475,
"volume_molar": 16.889531798623317,
"formula_full": "K8 Ho4 Cl20",
"formula_reduced": "K2HoCl5",
"formula_anonymous": "AB2C5",
"energy": -145.37804017,
"energy_per_atom": -4.5430637553125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.09804017,
"band_gap": 4.9926,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.946000Z",
"spacegroup": 62
},
{
"id": "mp-1213590",
"created_at": "2022-09-04T14:39:58.021632Z",
"structure_string": "Cu3 H30 Cl9 O54\n1.0\n5.158155 -8.934187 0.000000\n5.158155 8.934187 0.000000\n0.000000 0.000000 13.231060\nCu H Cl O\n3 30 9 54\ndirect\n0.696013 0.000000 0.833333 Cu\n0.000000 0.696013 0.166667 Cu\n0.303987 0.303987 0.500000 Cu\n0.326630 0.096563 0.598585 H\n0.903437 0.230067 0.931918 H\n0.096563 0.326630 0.401415 H\n0.769933 0.673370 0.265252 H\n0.230067 0.903437 0.068082 H\n0.673370 0.769933 0.734748 H\n0.264851 0.373665 0.685478 H\n0.626335 0.891186 0.018811 H\n0.373665 0.264851 0.314522 H\n0.108814 0.735149 0.352144 H\n0.891186 0.626335 0.981189 H\n0.735149 0.108814 0.647856 H\n0.437620 0.253781 0.646696 H\n0.746219 0.183838 0.980029 H\n0.253781 0.437620 0.353304 H\n0.816162 0.562380 0.313363 H\n0.183838 0.746219 0.019971 H\n0.562380 0.816162 0.686637 H\n0.471848 0.088387 0.830707 H\n0.911613 0.383461 0.164040 H\n0.088387 0.471848 0.169293 H\n0.616539 0.528152 0.497374 H\n0.383461 0.911613 0.835960 H\n0.528152 0.616539 0.502626 H\n0.149238 0.382090 0.611170 H\n0.617910 0.767148 0.944503 H\n0.382090 0.149238 0.388830 H\n0.232852 0.850762 0.277837 H\n0.767148 0.617910 0.055497 H\n0.850762 0.232852 0.722163 H\n0.175113 0.544555 0.854915 Cl\n0.455445 0.630558 0.188249 Cl\n0.544555 0.175113 0.145085 Cl\n0.369442 0.824887 0.521582 Cl\n0.630558 0.455445 0.811751 Cl\n0.824887 0.369442 0.478418 Cl\n0.083596 0.000000 0.833333 Cl\n0.000000 0.083596 0.166667 Cl\n0.916404 0.916404 0.500000 Cl\n0.067113 0.456767 0.775975 O\n0.543233 0.610346 0.109308 O\n0.456767 0.067113 0.224025 O\n0.389654 0.932887 0.442641 O\n0.610346 0.543233 0.890692 O\n0.932887 0.389654 0.557359 O\n0.069359 0.132541 0.821554 O\n0.867459 0.936818 0.154887 O\n0.132541 0.069359 0.178446 O\n0.063182 0.930641 0.488221 O\n0.936818 0.867459 0.845113 O\n0.930641 0.063182 0.511779 O\n0.388755 0.203665 0.583175 O\n0.796335 0.185090 0.916509 O\n0.203665 0.388755 0.416825 O\n0.814910 0.611245 0.249842 O\n0.185090 0.796335 0.083491 O\n0.611245 0.814910 0.750158 O\n0.237648 0.681438 0.498803 O\n0.318562 0.556210 0.832137 O\n0.681438 0.237648 0.501197 O\n0.443790 0.762352 0.165470 O\n0.556210 0.318562 0.167863 O\n0.762352 0.443790 0.834530 O\n0.120083 0.473992 0.953414 O\n0.526008 0.646092 0.286748 O\n0.473992 0.120083 0.046586 O\n0.353908 0.879917 0.620081 O\n0.646092 0.526008 0.713252 O\n0.879917 0.353908 0.379919 O\n0.176511 0.018858 0.922321 O\n0.981142 0.157653 0.255654 O\n0.018858 0.176511 0.077679 O\n0.842347 0.823489 0.588987 O\n0.157653 0.981142 0.744346 O\n0.823489 0.842347 0.411013 O\n0.674826 0.000000 0.333333 O\n0.000000 0.674826 0.666667 O\n0.325174 0.325174 0.000000 O\n0.496472 0.304057 0.807537 O\n0.695943 0.192416 0.140870 O\n0.304057 0.496472 0.192463 O\n0.807584 0.503528 0.474204 O\n0.192416 0.695943 0.859130 O\n0.503528 0.807584 0.525796 O\n0.213549 0.338334 0.620705 O\n0.661666 0.875214 0.954038 O\n0.338334 0.213549 0.379295 O\n0.124786 0.786451 0.287372 O\n0.875214 0.661666 0.045962 O\n0.786451 0.124786 0.712628 O\n0.483442 0.000000 0.833333 O\n0.000000 0.483442 0.166667 O\n0.516558 0.516558 0.500000 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Cu",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-O",
"density": 1.9116907759535893,
"density_atomic": 0.07872219079958086,
"volume": 1219.4782567015543,
"volume_molar": 7.649864287100181,
"formula_full": "Cu3 H30 Cl9 O54",
"formula_reduced": "CuH10(ClO6)3",
"formula_anonymous": "AB3C10D18",
"energy": -464.90363022,
"energy_per_atom": -4.842746148125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.80563022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6942434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.093000Z",
"spacegroup": 152
},
{
"id": "mp-753680",
"created_at": "2022-09-04T14:39:58.030459Z",
"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.292757 0.054089 0.020347\n-0.704620 5.336740 -0.024783\n2.433157 2.506219 6.698351\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.257572 0.588954 0.865310 Li\n0.506637 0.963949 0.509628 Li\n0.725934 0.399040 0.148666 Li\n0.000098 0.000361 0.999227 V\n0.006030 0.003515 0.500521 Cr\n0.334297 0.643505 0.239387 P\n0.667311 0.359899 0.758178 P\n0.130341 0.671726 0.126816 O\n0.277857 0.790753 0.389849 O\n0.324977 0.346000 0.336284 O\n0.636451 0.754285 0.078542 O\n0.364164 0.248577 0.917568 O\n0.676941 0.658531 0.659457 O\n0.726984 0.210960 0.609103 O\n0.867941 0.332136 0.873820 O\n0.167324 0.906527 0.751783 F\n0.836480 0.087701 0.249141 F\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.0821377614968846,
"density_atomic": 0.08971794984970456,
"volume": 189.48270695527916,
"volume_molar": 6.712303134532483,
"formula_full": "Li3 V1 Cr1 P2 O8 F2",
"formula_reduced": "Li3VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E3F8",
"energy": -125.27864419,
"energy_per_atom": -7.36933201117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.15964419,
"band_gap": 0.5934999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5634006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.492000Z",
"spacegroup": 1
},
{
"id": "mp-541102",
"created_at": "2022-09-04T14:39:58.033510Z",
"structure_string": "Sc12 C4 I22\n1.0\n9.325467 0.000000 0.000000\n-3.662245 9.810013 0.000000\n-3.665194 -1.601229 14.052464\nSc C I\n12 4 22\ndirect\n0.389645 0.480665 0.120136 Sc\n0.610355 0.519335 0.879864 Sc\n0.436365 0.776868 0.264752 Sc\n0.563635 0.223132 0.735248 Sc\n0.623698 0.586554 0.353320 Sc\n0.376302 0.413446 0.646680 Sc\n0.823467 0.654759 0.203675 Sc\n0.176533 0.345241 0.796325 Sc\n0.631172 0.838719 0.111561 Sc\n0.368828 0.161281 0.888439 Sc\n0.856659 0.943643 0.347914 Sc\n0.143341 0.056357 0.652086 Sc\n0.432369 0.346160 0.798692 C\n0.567631 0.653840 0.201308 C\n0.314095 0.230217 0.738366 C\n0.685905 0.769783 0.261634 C\n0.386692 0.312732 0.269853 I\n0.613308 0.687268 0.730147 I\n0.133667 0.555575 0.149804 I\n0.866333 0.444425 0.850196 I\n0.626082 0.380205 0.061464 I\n0.373918 0.619795 0.938536 I\n0.120947 0.205311 0.481812 I\n0.879053 0.794689 0.518188 I\n0.618410 0.031118 0.389973 I\n0.381590 0.968882 0.610027 I\n0.117973 0.870241 0.306260 I\n0.882027 0.129759 0.693740 I\n0.138827 0.523072 0.654890 I\n0.861173 0.476928 0.345110 I\n0.609555 0.365937 0.570352 I\n0.390445 0.634063 0.429648 I\n0.148143 0.223814 0.975432 I\n0.851857 0.776186 0.024568 I\n0.616626 0.061219 0.893037 I\n0.383374 0.938781 0.106963 I\n0.130338 0.894796 0.813109 I\n0.869662 0.105204 0.186891 I\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sc",
"C",
"I"
],
"chemical_system": "C-I-Sc",
"density": 4.365134162302814,
"density_atomic": 0.029559082031404352,
"volume": 1285.5608966350103,
"volume_molar": 20.37323335549432,
"formula_full": "Sc12 C4 I22",
"formula_reduced": "Sc6C2I11",
"formula_anonymous": "A2B6C11",
"energy": -197.75242883,
"energy_per_atom": -5.204011285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.41442883,
"band_gap": 0.3740999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.995597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.310000Z",
"spacegroup": 2
},
{
"id": "mp-1037665",
"created_at": "2022-09-04T14:39:58.033555Z",
"structure_string": "Y1 Mg30 Si1 O32\n1.0\n8.644583 0.000000 0.000000\n0.000000 8.644583 0.000000\n0.000000 0.000000 8.643715\nY Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255242 0.255242 0.000000 Mg\n0.744758 0.255242 0.000000 Mg\n0.255242 0.744758 0.000000 Mg\n0.744758 0.744758 0.000000 Mg\n0.250844 0.250844 0.500000 Mg\n0.749156 0.250844 0.500000 Mg\n0.250844 0.749156 0.500000 Mg\n0.749156 0.749156 0.500000 Mg\n0.256329 0.000000 0.256296 Mg\n0.743671 0.000000 0.256296 Mg\n0.249586 0.500000 0.252015 Mg\n0.750414 0.500000 0.252015 Mg\n0.256329 0.000000 0.743704 Mg\n0.743671 0.000000 0.743704 Mg\n0.249586 0.500000 0.747985 Mg\n0.750414 0.500000 0.747985 Mg\n0.000000 0.256329 0.256296 Mg\n0.500000 0.249586 0.252015 Mg\n0.000000 0.743671 0.256296 Mg\n0.500000 0.750414 0.252015 Mg\n0.000000 0.256329 0.743704 Mg\n0.500000 0.249586 0.747985 Mg\n0.000000 0.743671 0.743704 Mg\n0.500000 0.750414 0.747985 Mg\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.258885 O\n0.500000 0.000000 0.251906 O\n0.000000 0.500000 0.251906 O\n0.500000 0.500000 0.260358 O\n0.000000 0.000000 0.741115 O\n0.500000 0.000000 0.748094 O\n0.000000 0.500000 0.748094 O\n0.500000 0.500000 0.739642 O\n0.250000 0.250000 0.248526 O\n0.750000 0.250000 0.248526 O\n0.250000 0.750000 0.248526 O\n0.750000 0.750000 0.248526 O\n0.250000 0.250000 0.751474 O\n0.750000 0.250000 0.751474 O\n0.250000 0.750000 0.751474 O\n0.750000 0.750000 0.751474 O\n0.257944 0.000000 0.000000 O\n0.742056 0.000000 0.000000 O\n0.239896 0.500000 0.000000 O\n0.760104 0.500000 0.000000 O\n0.250875 0.000000 0.500000 O\n0.749125 0.000000 0.500000 O\n0.248836 0.500000 0.500000 O\n0.751164 0.500000 0.500000 O\n0.000000 0.257944 0.000000 O\n0.500000 0.239896 0.000000 O\n0.000000 0.742056 0.000000 O\n0.500000 0.760104 0.000000 O\n0.000000 0.250875 0.500000 O\n0.500000 0.248836 0.500000 O\n0.000000 0.749125 0.500000 O\n0.500000 0.751164 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Y",
"density": 3.491398282013597,
"density_atomic": 0.09908124113059652,
"volume": 645.9345812558322,
"volume_molar": 6.077982765741062,
"formula_full": "Y1 Mg30 Si1 O32",
"formula_reduced": "YMg30SiO32",
"formula_anonymous": "ABC30D32",
"energy": -406.14428437,
"energy_per_atom": -6.34600444328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.16028437,
"band_gap": 0.2280999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.048000Z",
"spacegroup": 123
},
{
"id": "mp-1105609",
"created_at": "2022-09-04T14:39:58.040006Z",
"structure_string": "Tb12 Rh4\n1.0\n6.287610 0.000000 0.000000\n0.000000 7.165334 0.000000\n0.000000 0.000000 9.564792\nTb Rh\n12 4\ndirect\n0.330542 0.677797 0.063341 Tb\n0.169458 0.177797 0.436659 Tb\n0.669458 0.322203 0.563341 Tb\n0.830542 0.822203 0.936659 Tb\n0.669458 0.322203 0.936659 Tb\n0.830542 0.822203 0.563341 Tb\n0.330542 0.677797 0.436659 Tb\n0.169458 0.177797 0.063341 Tb\n0.865879 0.531498 0.250000 Tb\n0.634121 0.031498 0.250000 Tb\n0.134121 0.468502 0.750000 Tb\n0.365879 0.968502 0.750000 Tb\n0.061713 0.881813 0.250000 Rh\n0.438287 0.381813 0.250000 Rh\n0.938287 0.118187 0.750000 Rh\n0.561713 0.618187 0.750000 Rh\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Rh"
],
"chemical_system": "Rh-Tb",
"density": 8.935132591141588,
"density_atomic": 0.037129783545267775,
"volume": 430.9209069450451,
"volume_molar": 16.219164737812022,
"formula_full": "Tb12 Rh4",
"formula_reduced": "Tb3Rh",
"formula_anonymous": "AB3",
"energy": -93.19766914,
"energy_per_atom": -5.82485432125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.19766914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.008000Z",
"spacegroup": 62
}
]
}