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=updated_at&page=10185",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10183",
"results": [
{
"id": "mp-1367924",
"created_at": "2022-09-04T14:46:59.426668Z",
"structure_string": "Mo4 As4 O20\n1.0\n6.632072 0.000000 0.000000\n0.000000 7.695166 0.000000\n0.000000 0.000000 7.845345\nMo As O\n4 4 20\ndirect\n0.298181 0.732593 0.025989 Mo\n0.201819 0.267407 0.525989 Mo\n0.701819 0.232593 0.474011 Mo\n0.798181 0.767407 0.974011 Mo\n0.494915 0.126784 0.837560 As\n0.005085 0.873216 0.337560 As\n0.505085 0.626784 0.662440 As\n0.994915 0.373216 0.162440 As\n0.983093 0.875557 0.866791 O\n0.516907 0.124443 0.366791 O\n0.016907 0.375557 0.633209 O\n0.483093 0.624443 0.133209 O\n0.524903 0.905378 0.924853 O\n0.975097 0.094622 0.424853 O\n0.475097 0.405378 0.575147 O\n0.024903 0.594622 0.075147 O\n0.457128 0.275039 0.984312 O\n0.042872 0.724961 0.484312 O\n0.542872 0.775039 0.515688 O\n0.957128 0.224961 0.015688 O\n0.710819 0.133618 0.708527 O\n0.789181 0.866382 0.208527 O\n0.289181 0.633618 0.791473 O\n0.210819 0.366382 0.291473 O\n0.296664 0.089084 0.692328 O\n0.203336 0.910916 0.192328 O\n0.703336 0.589084 0.807672 O\n0.796664 0.410916 0.307672 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mo",
"As",
"O"
],
"chemical_system": "As-Mo-O",
"density": 4.161585400073654,
"density_atomic": 0.0699324525882934,
"volume": 400.38635803096605,
"volume_molar": 8.61136788016512,
"formula_full": "Mo4 As4 O20",
"formula_reduced": "MoAsO5",
"formula_anonymous": "ABC5",
"energy": -206.39196392,
"energy_per_atom": -7.371141568571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.84396392,
"band_gap": 1.787,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9991144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.785000Z",
"spacegroup": 19
},
{
"id": "mp-698367",
"created_at": "2022-09-04T14:46:37.195097Z",
"structure_string": "Cr4 H36 C24 S24 O12\n1.0\n14.070201 0.000000 0.000000\n0.000000 9.779347 0.000000\n0.000000 6.393725 11.037138\nCr H C S O\n4 36 24 24 12\ndirect\n0.984340 0.590786 0.231640 Cr\n0.515660 0.590786 0.731640 Cr\n0.015660 0.409214 0.768360 Cr\n0.484340 0.409214 0.268360 Cr\n0.033868 0.938575 0.300489 H\n0.466132 0.938575 0.800489 H\n0.966132 0.061425 0.699511 H\n0.533868 0.061425 0.199511 H\n0.025829 0.123755 0.161103 H\n0.474171 0.123755 0.661103 H\n0.974171 0.876245 0.838897 H\n0.525829 0.876245 0.338897 H\n0.121634 0.090623 0.264306 H\n0.378366 0.090623 0.764306 H\n0.878366 0.909377 0.735694 H\n0.621634 0.909377 0.235694 H\n0.630676 0.957658 0.986622 H\n0.869324 0.957658 0.486622 H\n0.369324 0.042342 0.013378 H\n0.130676 0.042342 0.513378 H\n0.738225 0.928854 0.925225 H\n0.761775 0.928854 0.425225 H\n0.261775 0.071146 0.074775 H\n0.238225 0.071146 0.574775 H\n0.664273 0.761553 0.020837 H\n0.835727 0.761553 0.520837 H\n0.335727 0.238447 0.979163 H\n0.164273 0.238447 0.479163 H\n0.332674 0.828737 0.364755 H\n0.167326 0.828737 0.864755 H\n0.667326 0.171263 0.635245 H\n0.832674 0.171263 0.135245 H\n0.301102 0.627230 0.411276 H\n0.198898 0.627230 0.911276 H\n0.698898 0.372770 0.588724 H\n0.801102 0.372770 0.088724 H\n0.224692 0.745928 0.447002 H\n0.275308 0.745928 0.947002 H\n0.775308 0.254072 0.552998 H\n0.724692 0.254072 0.052998 H\n0.046787 0.065731 0.256650 C\n0.453213 0.065731 0.756650 C\n0.953213 0.934269 0.743350 C\n0.546787 0.934269 0.243350 C\n0.689923 0.877182 0.002961 C\n0.810077 0.877182 0.502961 C\n0.310077 0.122818 0.997039 C\n0.189923 0.122818 0.497039 C\n0.274311 0.746856 0.380416 C\n0.225689 0.746856 0.880416 C\n0.725689 0.253144 0.619584 C\n0.774311 0.253144 0.119584 C\n0.988931 0.273052 0.288831 C\n0.511069 0.273052 0.788831 C\n0.011069 0.726948 0.711169 C\n0.488931 0.726948 0.211169 C\n0.816219 0.769326 0.147427 C\n0.683781 0.769326 0.647427 C\n0.183781 0.230674 0.852573 C\n0.316219 0.230674 0.352573 C\n0.150799 0.732538 0.256762 C\n0.349201 0.732538 0.756762 C\n0.849201 0.267462 0.743238 C\n0.650799 0.267462 0.243238 C\n0.059204 0.408691 0.177230 S\n0.440796 0.408691 0.677230 S\n0.940796 0.591309 0.822770 S\n0.559204 0.591309 0.322770 S\n0.916310 0.330612 0.365810 S\n0.583690 0.330612 0.865810 S\n0.083690 0.669388 0.634190 S\n0.416310 0.669388 0.134190 S\n0.864013 0.682502 0.073144 S\n0.635987 0.682502 0.573144 S\n0.135987 0.317498 0.926856 S\n0.364013 0.317498 0.426856 S\n0.869112 0.741774 0.276145 S\n0.630888 0.741774 0.776145 S\n0.130888 0.258226 0.723855 S\n0.369112 0.258226 0.223855 S\n0.097084 0.807382 0.119591 S\n0.402916 0.807382 0.619591 S\n0.902916 0.192618 0.880409 S\n0.597084 0.192618 0.380409 S\n0.103524 0.571027 0.377672 S\n0.396476 0.571027 0.877672 S\n0.896476 0.428973 0.622328 S\n0.603524 0.428973 0.122328 S\n0.987192 0.120186 0.321377 O\n0.512808 0.120186 0.821377 O\n0.012808 0.879814 0.678623 O\n0.487192 0.879814 0.178623 O\n0.738463 0.859066 0.109881 O\n0.761537 0.859066 0.609881 O\n0.261537 0.140934 0.890119 O\n0.238463 0.140934 0.390119 O\n0.227488 0.807744 0.263839 O\n0.272512 0.807744 0.763839 O\n0.772512 0.192256 0.736161 O\n0.727488 0.192256 0.236161 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Cr",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-H-O-S",
"density": 1.633639675859974,
"density_atomic": 0.0658466021638398,
"volume": 1518.6812487481063,
"volume_molar": 9.14571224953367,
"formula_full": "Cr4 H36 C24 S24 O12",
"formula_reduced": "CrH9C6(S2O)3",
"formula_anonymous": "AB3C6D6E9",
"energy": -583.12746584,
"energy_per_atom": -5.8312746584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -554.81546584,
"band_gap": 2.612,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9820698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.786000Z",
"spacegroup": 14
},
{
"id": "mp-1183362",
"created_at": "2022-09-04T14:47:05.602908Z",
"structure_string": "Ba6 Bi2\n1.0\n8.057534 0.000000 0.000000\n-4.028767 6.978028 0.000000\n0.000000 0.000000 6.344905\nBa Bi\n6 2\ndirect\n0.177291 0.354583 0.250000 Ba\n0.645417 0.822709 0.250000 Ba\n0.177292 0.822709 0.250000 Ba\n0.822708 0.645418 0.749999 Ba\n0.354582 0.177291 0.749999 Ba\n0.822709 0.177291 0.749999 Ba\n0.333334 0.666667 0.749999 Bi\n0.666667 0.333334 0.250000 Bi\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Bi"
],
"chemical_system": "Ba-Bi",
"density": 5.780743761968124,
"density_atomic": 0.02242487384503734,
"volume": 356.7467114991335,
"volume_molar": 26.854736403936155,
"formula_full": "Ba6 Bi2",
"formula_reduced": "Ba3Bi",
"formula_anonymous": "AB3",
"energy": -22.87422388,
"energy_per_atom": -2.859277985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.87422388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1115814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.788000Z",
"spacegroup": 194
},
{
"id": "mp-1183540",
"created_at": "2022-09-04T14:46:59.264090Z",
"structure_string": "Ca1 Zn1 O3\n1.0\n3.876625 0.000000 0.000000\n0.000000 3.876625 0.000000\n0.000000 0.000000 3.876625\nCa Zn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"O"
],
"chemical_system": "Ca-O-Zn",
"density": 4.374759928378614,
"density_atomic": 0.08582397550059531,
"volume": 58.258778748431645,
"volume_molar": 7.0168513225750395,
"formula_full": "Ca1 Zn1 O3",
"formula_reduced": "CaZnO3",
"formula_anonymous": "ABC3",
"energy": -27.1198669,
"energy_per_atom": -5.4239733800000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.0588669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0813118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.789000Z",
"spacegroup": 221
},
{
"id": "mp-11548",
"created_at": "2022-09-04T14:47:02.231733Z",
"structure_string": "Yb3 Tl3 Pd3\n1.0\n3.879489 -6.719471 0.000000\n3.879489 6.719471 0.000000\n0.000000 0.000000 3.992482\nYb Tl Pd\n3 3 3\ndirect\n0.399959 0.399959 0.500000 Yb\n0.000000 0.600041 0.500000 Yb\n0.600041 0.000000 0.500000 Yb\n0.000000 0.266734 0.000000 Tl\n0.266734 0.000000 0.000000 Tl\n0.733266 0.733266 0.000000 Tl\n0.000000 0.000000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Yb",
"Tl",
"Pd"
],
"chemical_system": "Pd-Tl-Yb",
"density": 11.57957213527392,
"density_atomic": 0.04323743660186583,
"volume": 208.1529504829993,
"volume_molar": 13.928070749088132,
"formula_full": "Yb3 Tl3 Pd3",
"formula_reduced": "YbTlPd",
"formula_anonymous": "ABC",
"energy": -33.20982701,
"energy_per_atom": -3.6899807788888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.20982701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.790000Z",
"spacegroup": 189
},
{
"id": "mp-1032284",
"created_at": "2022-09-04T14:47:04.363730Z",
"structure_string": "K1 Mg6 Co1 O8\n1.0\n8.476955 -0.000000 0.000000\n0.000000 4.519894 0.000000\n-0.000000 0.000000 4.519894\nK Mg Co O\n1 6 1 8\ndirect\n0.500000 -0.000000 0.000000 K\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250372 0.000000 0.500000 Mg\n0.749628 -0.000000 0.500000 Mg\n0.250372 0.500000 -0.000000 Mg\n0.749628 0.500000 0.000000 Mg\n0.000000 -0.000000 0.000000 Co\n0.215614 -0.000000 0.000000 O\n0.784386 0.000000 -0.000000 O\n0.247128 0.500000 0.500000 O\n0.752872 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-K-Mg-O",
"density": 3.5655647287699024,
"density_atomic": 0.09238971025852398,
"volume": 173.17945856988788,
"volume_molar": 6.518194226552832,
"formula_full": "K1 Mg6 Co1 O8",
"formula_reduced": "KMg6CoO8",
"formula_anonymous": "ABC6D8",
"energy": -95.57343268,
"energy_per_atom": -5.9733395425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.43943268,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.2222217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.791000Z",
"spacegroup": 123
},
{
"id": "mp-1247524",
"created_at": "2022-09-04T14:46:55.919537Z",
"structure_string": "Ca10 Sn4 N12\n1.0\n6.265601 0.370634 0.266582\n-3.198787 5.105659 0.000000\n-1.608611 -1.007824 13.833991\nCa Sn N\n10 4 12\ndirect\n0.196384 0.847515 0.029641 Ca\n0.803616 0.651131 0.470359 Ca\n0.803616 0.152485 0.970359 Ca\n0.196384 0.348869 0.529641 Ca\n0.293440 0.055998 0.715773 Ca\n0.706560 0.762559 0.784227 Ca\n0.706560 0.944002 0.284227 Ca\n0.293440 0.237441 0.215773 Ca\n0.000000 0.379010 0.750000 Ca\n0.000000 0.620990 0.250000 Ca\n0.586326 0.929152 0.586941 Sn\n0.413674 0.342826 0.913059 Sn\n0.413674 0.070848 0.413059 Sn\n0.586326 0.657174 0.086941 Sn\n0.935361 0.026901 0.635893 N\n0.064639 0.091540 0.864107 N\n0.064639 0.973099 0.364107 N\n0.935361 0.908460 0.135893 N\n0.329654 0.681570 0.675140 N\n0.670346 0.351916 0.824860 N\n0.670346 0.318430 0.324860 N\n0.329654 0.648084 0.175140 N\n0.518577 0.243318 0.555929 N\n0.481423 0.724741 0.944071 N\n0.481423 0.756682 0.444071 N\n0.518577 0.275259 0.055929 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"N"
],
"chemical_system": "Ca-N-Sn",
"density": 3.751311571838892,
"density_atomic": 0.05627707764881356,
"volume": 461.9998245510912,
"volume_molar": 10.700876825161442,
"formula_full": "Ca10 Sn4 N12",
"formula_reduced": "Ca5(SnN3)2",
"formula_anonymous": "A2B5C6",
"energy": -153.81131327,
"energy_per_atom": -5.915819741153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.47931327,
"band_gap": 1.2693999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0040984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.792000Z",
"spacegroup": 15
},
{
"id": "mp-722353",
"created_at": "2022-09-04T14:46:38.963390Z",
"structure_string": "U2 H24 C4 S4 N12 O26\n1.0\n4.063538 5.608872 0.000000\n-4.063538 5.608872 0.000000\n0.000000 3.280371 18.339681\nU H C S N O\n2 24 4 4 12 26\ndirect\n0.786930 0.213070 0.750000 U\n0.213070 0.786930 0.250000 U\n0.876034 0.635785 0.877133 H\n0.364215 0.123966 0.622867 H\n0.123966 0.364215 0.122867 H\n0.635785 0.876034 0.377133 H\n0.617873 0.646024 0.892206 H\n0.353976 0.382127 0.607794 H\n0.382127 0.353976 0.107794 H\n0.646024 0.617873 0.392206 H\n0.015531 0.747894 0.968370 H\n0.252106 0.984469 0.531630 H\n0.984469 0.252106 0.031630 H\n0.747894 0.015531 0.468370 H\n0.864286 0.793419 0.053973 H\n0.206581 0.135714 0.446027 H\n0.135714 0.206581 0.946027 H\n0.793419 0.864286 0.553973 H\n0.428561 0.723413 0.000480 H\n0.276587 0.571439 0.499520 H\n0.571439 0.276587 0.999520 H\n0.723413 0.428561 0.500480 H\n0.529425 0.788281 0.070731 H\n0.211719 0.470575 0.429269 H\n0.470575 0.211719 0.929269 H\n0.788281 0.529425 0.570731 H\n0.728011 0.716121 0.977453 C\n0.283879 0.271989 0.522547 C\n0.271989 0.283879 0.022547 C\n0.716121 0.728011 0.477453 C\n0.676186 0.761874 0.704648 S\n0.238126 0.323814 0.795352 S\n0.323814 0.238126 0.295352 S\n0.761874 0.676186 0.204648 S\n0.744282 0.654105 0.911925 N\n0.345895 0.255718 0.588075 N\n0.255718 0.345895 0.088075 N\n0.654105 0.744282 0.411925 N\n0.881884 0.757540 0.001455 N\n0.242460 0.118116 0.498545 N\n0.118116 0.242460 0.998545 N\n0.757540 0.881884 0.501455 N\n0.552261 0.732162 0.021494 N\n0.267838 0.447739 0.478506 N\n0.447739 0.267838 0.978506 N\n0.732162 0.552261 0.521494 N\n0.279432 0.736378 0.906844 O\n0.263622 0.720568 0.593156 O\n0.720568 0.263622 0.093156 O\n0.736378 0.279432 0.406844 O\n0.073478 0.926522 0.750000 O\n0.926522 0.073478 0.250000 O\n0.815820 0.238047 0.650650 O\n0.761953 0.184180 0.849350 O\n0.184180 0.761953 0.349350 O\n0.238047 0.815820 0.150650 O\n0.428606 0.321549 0.745634 O\n0.678451 0.571394 0.754366 O\n0.571394 0.678451 0.254366 O\n0.321549 0.428606 0.245634 O\n0.474742 0.855058 0.676581 O\n0.144942 0.525258 0.823419 O\n0.525258 0.144942 0.323419 O\n0.855058 0.474742 0.176581 O\n0.705076 0.907797 0.752659 O\n0.092203 0.294924 0.747341 O\n0.294924 0.092203 0.247341 O\n0.907797 0.705076 0.252659 O\n0.279379 0.156595 0.854727 O\n0.843405 0.720621 0.645273 O\n0.720621 0.843405 0.145273 O\n0.156595 0.279379 0.354727 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-U",
"density": 2.5039766697387478,
"density_atomic": 0.08612532405385165,
"volume": 835.9910489855516,
"volume_molar": 6.9922996820709,
"formula_full": "U2 H24 C4 S4 N12 O26",
"formula_reduced": "UH12C2S2N6O13",
"formula_anonymous": "AB2C2D6E12F13",
"energy": -456.59353349,
"energy_per_atom": -6.341576854027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.39953349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0263618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.795000Z",
"spacegroup": 15
},
{
"id": "mp-764414",
"created_at": "2022-09-04T14:47:01.218148Z",
"structure_string": "K8 Li8 Ni4 O16\n1.0\n9.045524 0.000000 0.000000\n0.000000 5.465139 0.000000\n0.000000 4.165389 10.260238\nK Li Ni O\n8 8 4 16\ndirect\n0.500333 0.698239 0.643693 K\n0.248058 0.220079 0.137442 K\n0.000333 0.301761 0.856307 K\n0.748058 0.779921 0.362558 K\n0.251942 0.220079 0.637442 K\n0.999667 0.698239 0.143693 K\n0.751942 0.779921 0.862558 K\n0.499667 0.301761 0.356307 K\n0.246619 0.614678 0.811067 Li\n0.986983 0.654384 0.567314 Li\n0.486983 0.345616 0.932686 Li\n0.746619 0.385322 0.688933 Li\n0.253381 0.614678 0.311067 Li\n0.513017 0.654384 0.067314 Li\n0.013017 0.345616 0.432686 Li\n0.753381 0.385322 0.188933 Li\n0.214700 0.880073 0.449790 Ni\n0.714700 0.119927 0.050210 Ni\n0.285300 0.880073 0.949790 Ni\n0.785300 0.119927 0.550210 Ni\n0.188439 0.726204 0.626560 O\n0.796362 0.765162 0.613274 O\n0.572110 0.273619 0.115813 O\n0.885764 0.232521 0.092648 O\n0.296362 0.234838 0.886726 O\n0.688439 0.273796 0.873440 O\n0.385764 0.767479 0.407352 O\n0.072110 0.726381 0.384187 O\n0.927890 0.273619 0.615813 O\n0.614236 0.232521 0.592648 O\n0.311561 0.726204 0.126560 O\n0.703638 0.765162 0.113274 O\n0.114236 0.767479 0.907352 O\n0.427890 0.726381 0.884187 O\n0.203638 0.234838 0.386726 O\n0.811561 0.273796 0.373440 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Li",
"Ni",
"O"
],
"chemical_system": "K-Li-Ni-O",
"density": 2.8124804976359146,
"density_atomic": 0.07097577172297335,
"volume": 507.21533737614243,
"volume_molar": 8.484783770305606,
"formula_full": "K8 Li8 Ni4 O16",
"formula_reduced": "K2Li2NiO4",
"formula_anonymous": "AB2C2D4",
"energy": -179.25028428000002,
"energy_per_atom": -4.979174563333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.09428428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9898867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.797000Z",
"spacegroup": 14
},
{
"id": "mp-1182505",
"created_at": "2022-09-04T14:47:10.180815Z",
"structure_string": "Ba2 V4 P4 O28\n1.0\n13.619524 0.000000 0.000000\n0.000000 6.342736 0.000000\n0.000000 6.353244 6.343904\nBa V P O\n2 4 4 28\ndirect\n0.248050 0.011625 0.471403 Ba\n0.751950 0.011625 0.971403 Ba\n0.967754 0.375481 0.410761 V\n0.032246 0.375481 0.910761 V\n0.533655 0.190626 0.214307 V\n0.466345 0.190626 0.714307 V\n0.497362 0.695517 0.706518 P\n0.502638 0.695517 0.206518 P\n0.001904 0.887163 0.406674 P\n0.998096 0.887163 0.906674 P\n0.427458 0.888390 0.709652 O\n0.572542 0.888390 0.209652 O\n0.439633 0.482238 0.407014 O\n0.560367 0.482238 0.907014 O\n0.071375 0.686890 0.603455 O\n0.928625 0.686890 0.103455 O\n0.732194 0.270740 0.141407 O\n0.267806 0.270740 0.641407 O\n0.245821 0.538899 0.487400 O\n0.754179 0.538899 0.987400 O\n0.931804 0.068620 0.416865 O\n0.068196 0.068620 0.916865 O\n0.428329 0.518086 0.689154 O\n0.571671 0.518086 0.189154 O\n0.769692 0.442955 0.408216 O\n0.230308 0.442955 0.908216 O\n0.253447 0.498702 0.013115 O\n0.746553 0.498702 0.513115 O\n0.413936 0.170776 0.234707 O\n0.586064 0.170776 0.734707 O\n0.087415 0.350953 0.412784 O\n0.912585 0.350953 0.912784 O\n0.939692 0.698847 0.394028 O\n0.060308 0.698847 0.894028 O\n0.072807 0.096676 0.214315 O\n0.927193 0.096676 0.714315 O\n0.567766 0.898011 0.515024 O\n0.432234 0.898011 0.015024 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ba",
"V",
"P",
"O"
],
"chemical_system": "Ba-O-P-V",
"density": 3.1824865101571307,
"density_atomic": 0.06934073320747282,
"volume": 548.0184336427634,
"volume_molar": 8.684853017030107,
"formula_full": "Ba2 V4 P4 O28",
"formula_reduced": "BaV2(PO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -272.68412472,
"energy_per_atom": -7.175898018947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.37612472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1641643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.802000Z",
"spacegroup": 7
},
{
"id": "mp-1199716",
"created_at": "2022-09-04T14:46:38.856390Z",
"structure_string": "Si8 H64 C8 N32 F48\n1.0\n7.620110 0.000000 0.000000\n0.000000 10.518487 0.000000\n0.000000 0.000000 17.952000\nSi H C N F\n8 64 8 32 48\ndirect\n0.111980 0.450997 0.133937 Si\n0.111980 0.049003 0.366063 Si\n0.388020 0.950997 0.866063 Si\n0.388020 0.549003 0.633937 Si\n0.888020 0.549003 0.866063 Si\n0.888020 0.950997 0.633937 Si\n0.611980 0.049003 0.133937 Si\n0.611980 0.450997 0.366063 Si\n0.522152 0.759865 0.163799 H\n0.522152 0.740135 0.336201 H\n0.977848 0.259865 0.836201 H\n0.977848 0.240135 0.663799 H\n0.477848 0.240135 0.836201 H\n0.477848 0.259865 0.663799 H\n0.022152 0.740135 0.163799 H\n0.022152 0.759865 0.336201 H\n0.475255 0.608757 0.198161 H\n0.475255 0.891243 0.301839 H\n0.024745 0.108757 0.801839 H\n0.024745 0.391243 0.698161 H\n0.524745 0.391243 0.801839 H\n0.524745 0.108757 0.698161 H\n0.975255 0.891243 0.198161 H\n0.975255 0.608757 0.301839 H\n0.632511 0.784695 0.045948 H\n0.632511 0.715305 0.454052 H\n0.867489 0.284695 0.954052 H\n0.867489 0.215305 0.545948 H\n0.367489 0.215305 0.954052 H\n0.367489 0.284695 0.545948 H\n0.132511 0.715305 0.045948 H\n0.132511 0.784695 0.454052 H\n0.692423 0.652343 0.993103 H\n0.692423 0.847657 0.506897 H\n0.807577 0.152343 0.006897 H\n0.807577 0.347657 0.493103 H\n0.307577 0.347657 0.006897 H\n0.307577 0.152343 0.493103 H\n0.192423 0.847657 0.993103 H\n0.192423 0.652343 0.506897 H\n0.730485 0.460145 0.055709 H\n0.730485 0.039855 0.444291 H\n0.769515 0.960145 0.944291 H\n0.769515 0.539855 0.555709 H\n0.269515 0.539855 0.944291 H\n0.269515 0.960145 0.555709 H\n0.230485 0.039855 0.055709 H\n0.230485 0.460145 0.444291 H\n0.497867 0.390590 0.171818 H\n0.497867 0.109410 0.328182 H\n0.002133 0.890590 0.828182 H\n0.002133 0.609410 0.671818 H\n0.502133 0.609410 0.828182 H\n0.502133 0.890590 0.671818 H\n0.997867 0.109410 0.171818 H\n0.997867 0.390590 0.328182 H\n0.684418 0.320962 0.142158 H\n0.684418 0.179038 0.357842 H\n0.815582 0.820962 0.857842 H\n0.815582 0.679038 0.642158 H\n0.315582 0.679038 0.857842 H\n0.315582 0.820962 0.642158 H\n0.184418 0.179038 0.142158 H\n0.184418 0.320962 0.357842 H\n0.695916 0.447459 0.200789 H\n0.695916 0.052541 0.299211 H\n0.804084 0.947459 0.799211 H\n0.804084 0.552541 0.700789 H\n0.304084 0.552541 0.799211 H\n0.304084 0.947459 0.700789 H\n0.195916 0.052541 0.200789 H\n0.195916 0.447459 0.299211 H\n0.609173 0.615251 0.099810 C\n0.609173 0.884749 0.400190 C\n0.890827 0.115251 0.900190 C\n0.890827 0.384749 0.599810 C\n0.390827 0.384749 0.900190 C\n0.390827 0.115251 0.599810 C\n0.109173 0.884749 0.099810 C\n0.109173 0.615251 0.400190 C\n0.548536 0.663912 0.163416 N\n0.548536 0.836088 0.336584 N\n0.951464 0.163912 0.836584 N\n0.951464 0.336088 0.663416 N\n0.451464 0.336088 0.836584 N\n0.451464 0.163912 0.663416 N\n0.048536 0.836088 0.163416 N\n0.048536 0.663912 0.336584 N\n0.650186 0.688650 0.042676 N\n0.650186 0.811350 0.457324 N\n0.849814 0.188650 0.957324 N\n0.849814 0.311350 0.542676 N\n0.349814 0.311350 0.957324 N\n0.349814 0.188650 0.542676 N\n0.150186 0.811350 0.042676 N\n0.150186 0.688650 0.457324 N\n0.631086 0.486887 0.091140 N\n0.631086 0.013113 0.408860 N\n0.868914 0.986887 0.908860 N\n0.868914 0.513113 0.591140 N\n0.368914 0.513113 0.908860 N\n0.368914 0.986887 0.591140 N\n0.131086 0.013113 0.091140 N\n0.131086 0.486887 0.408860 N\n0.626455 0.408921 0.155823 N\n0.626455 0.091079 0.344177 N\n0.873545 0.908921 0.844177 N\n0.873545 0.591079 0.655823 N\n0.373545 0.591079 0.844177 N\n0.373545 0.908921 0.655823 N\n0.126455 0.091079 0.155823 N\n0.126455 0.408921 0.344177 N\n0.224897 0.540667 0.070387 F\n0.224897 0.959333 0.429613 F\n0.275103 0.040667 0.929613 F\n0.275103 0.459333 0.570387 F\n0.775103 0.459333 0.929613 F\n0.775103 0.040667 0.570387 F\n0.724897 0.959333 0.070387 F\n0.724897 0.540667 0.429613 F\n0.976227 0.395548 0.066205 F\n0.976227 0.104452 0.433795 F\n0.523773 0.895548 0.933795 F\n0.523773 0.604452 0.566205 F\n0.023773 0.604452 0.933795 F\n0.023773 0.895548 0.566205 F\n0.476227 0.104452 0.066205 F\n0.476227 0.395548 0.433795 F\n0.258563 0.325426 0.116530 F\n0.258563 0.174574 0.383470 F\n0.241437 0.825426 0.883470 F\n0.241437 0.674574 0.616530 F\n0.741437 0.674574 0.883470 F\n0.741437 0.825426 0.616530 F\n0.758563 0.174574 0.116530 F\n0.758563 0.325426 0.383470 F\n0.255134 0.502992 0.203607 F\n0.255134 0.997008 0.296393 F\n0.244866 0.002992 0.796393 F\n0.244866 0.497008 0.703607 F\n0.744866 0.497008 0.796393 F\n0.744866 0.002992 0.703607 F\n0.755134 0.997008 0.203607 F\n0.755134 0.502992 0.296393 F\n0.007931 0.360002 0.198344 F\n0.007931 0.139998 0.301656 F\n0.492069 0.860002 0.801656 F\n0.492069 0.639998 0.698344 F\n0.992069 0.639998 0.801656 F\n0.992069 0.860002 0.698344 F\n0.507931 0.139998 0.198344 F\n0.507931 0.360002 0.301656 F\n0.974528 0.577201 0.152401 F\n0.974528 0.922799 0.347599 F\n0.525472 0.077201 0.847599 F\n0.525472 0.422799 0.652401 F\n0.025472 0.422799 0.847599 F\n0.025472 0.077201 0.652401 F\n0.474528 0.922799 0.152401 F\n0.474528 0.577201 0.347599 F\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si",
"density": 2.0142834037055475,
"density_atomic": 0.11119688667663448,
"volume": 1438.8892061815288,
"volume_molar": 5.4157458360436435,
"formula_full": "Si8 H64 C8 N32 F48",
"formula_reduced": "SiH8C(N2F3)2",
"formula_anonymous": "ABC4D6E8",
"energy": -930.11971893,
"energy_per_atom": -5.8132482433125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -896.39171893,
"band_gap": 5.4037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.803000Z",
"spacegroup": 56
},
{
"id": "mp-754266",
"created_at": "2022-09-04T14:46:56.845718Z",
"structure_string": "Li8 Ti1 S6\n1.0\n6.403306 -3.360275 0.000000\n6.403306 3.360275 0.000000\n4.639927 0.000000 5.546607\nLi Ti S\n8 1 6\ndirect\n0.516644 0.897203 0.227528 Li\n0.772472 0.483356 0.102797 Li\n0.102797 0.772472 0.483356 Li\n0.658565 0.658565 0.658565 Li\n0.341435 0.341435 0.341435 Li\n0.897203 0.227528 0.516644 Li\n0.227528 0.516644 0.897203 Li\n0.483356 0.102797 0.772472 Li\n0.000000 0.000000 0.000000 Ti\n0.378080 0.764202 0.088387 S\n0.911612 0.621920 0.235798 S\n0.235798 0.911613 0.621920 S\n0.764202 0.088388 0.378080 S\n0.088387 0.378080 0.764202 S\n0.621920 0.235798 0.911613 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Ti",
"S"
],
"chemical_system": "Li-S-Ti",
"density": 2.057731828864254,
"density_atomic": 0.0628426934633357,
"volume": 238.69123319406177,
"volume_molar": 9.582881363150829,
"formula_full": "Li8 Ti1 S6",
"formula_reduced": "Li8TiS6",
"formula_anonymous": "AB6C8",
"energy": -70.37211071,
"energy_per_atom": -4.691474047333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.35411071,
"band_gap": 1.0393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.806000Z",
"spacegroup": 148
}
]
}