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=formation_energy&page=87",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=85",
"results": [
{
"id": "mp-1042547",
"created_at": "2022-09-04T14:47:16.662723Z",
"structure_string": "Sr4 Y2 Fe2 Cu4 O14\n1.0\n-2.714005 2.762309 11.661157\n2.714005 -2.762309 11.661157\n2.714005 2.762309 -11.661157\nSr Y Fe Cu O\n4 2 2 4 14\ndirect\n0.134750 0.638975 0.472082 Sr\n0.865250 0.337332 0.504225 Sr\n0.666893 0.138975 0.504225 Sr\n0.333107 0.837332 0.472082 Sr\n0.500000 0.984708 0.484708 Y\n0.000000 0.484708 0.484708 Y\n0.683688 0.776040 0.959727 Fe\n0.316312 0.276040 0.092352 Fe\n0.071947 0.054324 0.984715 Cu\n0.928053 0.912769 0.982378 Cu\n0.569609 0.554324 0.982378 Cu\n0.430391 0.412769 0.984715 Cu\n0.358786 0.634751 0.493537 O\n0.641214 0.134751 0.275964 O\n0.817899 0.300775 0.995922 O\n0.182101 0.178023 0.482876 O\n0.804853 0.800775 0.482876 O\n0.195147 0.678023 0.995922 O\n0.308081 0.791400 0.972528 O\n0.691919 0.664447 0.483318 O\n0.318872 0.291400 0.483318 O\n0.681128 0.164447 0.972528 O\n0.719107 0.636542 0.005094 O\n0.280893 0.285987 0.917435 O\n0.131448 0.136542 0.917435 O\n0.868552 0.785987 0.005094 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O-Sr-Y",
"density": 5.309669206142082,
"density_atomic": 0.07435134210064663,
"volume": 349.6910649548837,
"volume_molar": 8.099572367971586,
"formula_full": "Sr4 Y2 Fe2 Cu4 O14",
"formula_reduced": "Sr2YFeCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -183.49345348,
"energy_per_atom": -7.057440518461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.36345348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9178763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.875000Z",
"spacegroup": 46
},
{
"id": "mp-1186841",
"created_at": "2022-09-04T14:47:16.669858Z",
"structure_string": "Rb6 Dy2\n1.0\n4.540793 -7.864884 0.000000\n4.540793 7.864884 0.000000\n0.000000 0.000000 7.466826\nRb Dy\n6 2\ndirect\n0.172309 0.344618 0.250000 Rb\n0.655382 0.827691 0.250000 Rb\n0.172309 0.827691 0.250000 Rb\n0.827691 0.655382 0.750000 Rb\n0.344618 0.172309 0.750000 Rb\n0.827691 0.172309 0.750000 Rb\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Rb",
"Dy"
],
"chemical_system": "Dy-Rb",
"density": 2.608572586003254,
"density_atomic": 0.015000299640458934,
"volume": 533.322679663167,
"volume_molar": 40.146803092899766,
"formula_full": "Rb6 Dy2",
"formula_reduced": "Rb3Dy",
"formula_anonymous": "AB3",
"energy": -10.05112974,
"energy_per_atom": -1.2563912175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.05112974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8397072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.133000Z",
"spacegroup": 194
},
{
"id": "mp-1225980",
"created_at": "2022-09-04T14:47:16.686199Z",
"structure_string": "Cu19 Sn16\n1.0\n7.548664 0.000000 0.000000\n-0.055572 9.776372 0.000000\n-0.029991 -4.377383 8.760028\nCu Sn\n19 16\ndirect\n0.757740 0.312213 0.191761 Cu\n0.255838 0.187894 0.810233 Cu\n0.246802 0.687294 0.812080 Cu\n0.746264 0.813647 0.189978 Cu\n0.269956 0.444859 0.059603 Cu\n0.776609 0.057739 0.942237 Cu\n0.723285 0.556986 0.943641 Cu\n0.226697 0.940745 0.058533 Cu\n0.228043 0.187243 0.315864 Cu\n0.723689 0.317512 0.686545 Cu\n0.775450 0.814676 0.681518 Cu\n0.268747 0.682495 0.314414 Cu\n0.743680 0.067315 0.430189 Cu\n0.248409 0.431090 0.566495 Cu\n0.255927 0.930862 0.568609 Cu\n0.754865 0.567941 0.430530 Cu\n0.091832 0.937732 0.809233 Cu\n0.409394 0.437588 0.812169 Cu\n0.908337 0.062987 0.190595 Cu\n0.095702 0.214921 0.069277 Sn\n0.593449 0.293224 0.941796 Sn\n0.905813 0.784773 0.929959 Sn\n0.413359 0.710403 0.076624 Sn\n0.551595 0.062590 0.182437 Sn\n0.053369 0.436680 0.816520 Sn\n0.448928 0.938501 0.815782 Sn\n0.928113 0.562442 0.183223 Sn\n0.588347 0.818874 0.442895 Sn\n0.091544 0.667854 0.544068 Sn\n0.412459 0.169015 0.545092 Sn\n0.910230 0.331839 0.456949 Sn\n0.085259 0.922155 0.322309 Sn\n0.583709 0.577188 0.676968 Sn\n0.911768 0.078177 0.678196 Sn\n0.424691 0.430648 0.313779 Sn\n",
"nsites": 35,
"nelements": 2,
"elements": [
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn",
"density": 7.979944302774651,
"density_atomic": 0.05413956184438928,
"volume": 646.4773412943164,
"volume_molar": 11.123364421214097,
"formula_full": "Cu19 Sn16",
"formula_reduced": "Cu19Sn16",
"formula_anonymous": "A16B19",
"energy": -142.21029221000003,
"energy_per_atom": -4.063151206000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.21029221000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.832000Z",
"spacegroup": 1
},
{
"id": "mp-1032516",
"created_at": "2022-09-04T14:47:16.793920Z",
"structure_string": "Mg6 Ti1 Fe1 O8\n1.0\n8.613155 0.000000 -0.000000\n0.000000 4.300844 0.000000\n0.000000 0.000000 4.300844\nMg Ti Fe O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252632 0.000000 0.500000 Mg\n0.747368 -0.000000 0.500000 Mg\n0.252632 0.500000 0.000000 Mg\n0.747368 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.500000 Ti\n-0.000000 0.000000 0.000000 Fe\n0.253324 -0.000000 -0.000000 O\n0.746676 0.000000 0.000000 O\n0.255760 0.500000 0.500000 O\n0.744240 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Ti",
"density": 3.9349498796856692,
"density_atomic": 0.10042696536267698,
"volume": 159.31975980971237,
"volume_molar": 5.996537621396742,
"formula_full": "Mg6 Ti1 Fe1 O8",
"formula_reduced": "Mg6TiFeO8",
"formula_anonymous": "ABC6D8",
"energy": -109.13989604,
"energy_per_atom": -6.8212435025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.38789604,
"band_gap": 0.2596000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.1110464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.983000Z",
"spacegroup": 123
},
{
"id": "mp-772682",
"created_at": "2022-09-04T14:47:16.287134Z",
"structure_string": "Dy4 W4 O18\n1.0\n6.725174 0.000000 0.000000\n0.874733 7.064836 0.000000\n0.671937 2.428996 6.971672\nDy W O\n4 4 18\ndirect\n0.152361 0.259316 0.154861 Dy\n0.616413 0.282487 0.378248 Dy\n0.383587 0.717513 0.621752 Dy\n0.847639 0.740684 0.845139 Dy\n0.271141 0.734477 0.056889 W\n0.841221 0.791247 0.366220 W\n0.158779 0.208753 0.633780 W\n0.728859 0.265523 0.943111 W\n0.494872 0.230545 0.094163 O\n0.855503 0.067532 0.209817 O\n0.815319 0.428997 0.091409 O\n0.332654 0.496385 0.248680 O\n0.964779 0.733717 0.140790 O\n0.263787 0.929248 0.168864 O\n0.315798 0.086658 0.462989 O\n0.634177 0.639455 0.378358 O\n0.959713 0.303819 0.462144 O\n0.040287 0.696181 0.537856 O\n0.365823 0.360545 0.621642 O\n0.684202 0.913342 0.537011 O\n0.736213 0.070752 0.831136 O\n0.035221 0.266283 0.859210 O\n0.667346 0.503615 0.751320 O\n0.184681 0.571003 0.908591 O\n0.144497 0.932468 0.790183 O\n0.505128 0.769455 0.905837 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Dy",
"W",
"O"
],
"chemical_system": "Dy-O-W",
"density": 8.38867021741711,
"density_atomic": 0.07849297530097427,
"volume": 331.2398326131139,
"volume_molar": 7.67220345121158,
"formula_full": "Dy4 W4 O18",
"formula_reduced": "Dy2W2O9",
"formula_anonymous": "A2B2C9",
"energy": -234.6321249,
"energy_per_atom": -9.024312496153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.5141249,
"band_gap": 3.1434,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.102000Z",
"spacegroup": 2
},
{
"id": "mp-1223163",
"created_at": "2022-09-04T14:47:16.288397Z",
"structure_string": "La4 Zn1 Cu1 Rh2 O12\n1.0\n5.596269 0.000000 0.000000\n-0.005117 5.685065 0.000000\n-0.005338 -0.034892 7.943616\nLa Zn Cu Rh O\n4 1 1 2 12\ndirect\n0.009651 0.449338 0.249157 La\n0.490985 0.950054 0.248286 La\n0.990349 0.550662 0.750843 La\n0.509015 0.049946 0.751714 La\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.911265 0.023191 0.247712 O\n0.588871 0.523312 0.251134 O\n0.088735 0.976809 0.752288 O\n0.411129 0.476688 0.748866 O\n0.199096 0.706812 0.046738 O\n0.303961 0.208336 0.453553 O\n0.793186 0.301059 0.546366 O\n0.704029 0.798742 0.953313 O\n0.800904 0.293188 0.953262 O\n0.696039 0.791664 0.546447 O\n0.206814 0.698940 0.453634 O\n0.295971 0.201258 0.046687 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Zn",
"Cu",
"Rh",
"O"
],
"chemical_system": "Cu-La-O-Rh-Zn",
"density": 7.111756376861692,
"density_atomic": 0.079136663760645,
"volume": 252.72735859186022,
"volume_molar": 7.609798636715888,
"formula_full": "La4 Zn1 Cu1 Rh2 O12",
"formula_reduced": "La4ZnCu(RhO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -150.71939177,
"energy_per_atom": -7.5359695884999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.47539177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9980418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.753000Z",
"spacegroup": 2
},
{
"id": "mp-734839",
"created_at": "2022-09-04T14:47:16.288751Z",
"structure_string": "Cr2 H12 S2 O14\n1.0\n-5.758163 -0.000807 0.578871\n0.119354 -0.000373 7.539861\n-2.878134 6.700704 0.289092\nCr H S O\n2 12 2 14\ndirect\n0.867814 0.007677 0.269140 Cr\n0.136652 0.506993 0.730808 Cr\n0.968068 0.648570 0.208227 H\n0.176299 0.147968 0.791659 H\n0.032389 0.707680 0.391137 H\n0.423433 0.207083 0.608850 H\n0.495886 0.781938 0.380840 H\n0.876040 0.281493 0.619277 H\n0.391663 0.972091 0.326659 H\n0.717789 0.471724 0.673311 H\n0.297029 0.207337 0.161554 H\n0.457880 0.707070 0.838284 H\n0.367412 0.017817 0.053426 H\n0.420332 0.517712 0.946663 H\n0.618031 0.426655 0.230737 S\n0.848801 0.926229 0.769290 S\n0.465603 0.387736 0.114969 O\n0.580677 0.887352 0.885137 O\n0.669236 0.256753 0.327144 O\n0.996381 0.756346 0.672812 O\n0.859521 0.498594 0.095756 O\n0.955437 0.998193 0.904275 O\n0.473858 0.555417 0.394077 O\n0.867873 0.054984 0.605990 O\n0.290124 0.246481 0.736801 O\n0.027151 0.747018 0.263082 O\n0.890924 0.412233 0.619684 O\n0.511087 0.912695 0.380448 O\n0.414841 0.583441 0.825719 O\n0.241167 0.083722 0.174243 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-H-O-S",
"density": 2.3034071919802686,
"density_atomic": 0.10295247951254728,
"volume": 291.39657579926245,
"volume_molar": 5.849437321483893,
"formula_full": "Cr2 H12 S2 O14",
"formula_reduced": "CrH6SO7",
"formula_anonymous": "ABC6D7",
"energy": -184.41184385000005,
"energy_per_atom": -6.147061461666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.79584385,
"band_gap": 0.1732,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.785000Z",
"spacegroup": 9
},
{
"id": "mp-1068364",
"created_at": "2022-09-04T14:47:16.298691Z",
"structure_string": "Ce1 Si3 Os1\n1.0\n-2.106527 2.106527 4.998531\n2.106527 -2.106527 4.998531\n2.106527 2.106527 -4.998531\nCe Si Os\n1 3 1\ndirect\n0.998374 0.998374 0.000000 Ce\n0.421492 0.421492 0.000000 Si\n0.266317 0.766317 0.500000 Si\n0.766317 0.266317 0.500000 Si\n0.656500 0.656500 0.000000 Os\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Os"
],
"chemical_system": "Ce-Os-Si",
"density": 7.759693596467857,
"density_atomic": 0.05635514391320476,
"volume": 88.72304554311383,
"volume_molar": 10.68605337833044,
"formula_full": "Ce1 Si3 Os1",
"formula_reduced": "CeSi3Os",
"formula_anonymous": "ABC3",
"energy": -36.50236194,
"energy_per_atom": -7.300472388,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.71536194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.225000Z",
"spacegroup": 107
},
{
"id": "mp-1518645",
"created_at": "2022-09-04T14:47:16.307086Z",
"structure_string": "Na1 Zr1 Sn1 W1 O6\n1.0\n0.000000 -4.087201 -4.087201\n4.087201 0.000000 -4.087201\n4.087201 -4.087201 0.000000\nNa Zr Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.742394 0.257606 0.257606 O\n0.257606 0.742394 0.742394 O\n0.742394 0.257606 0.742394 O\n0.257606 0.742394 0.257606 O\n0.742394 0.742394 0.257606 O\n0.257606 0.257606 0.742394 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Sn",
"W",
"O"
],
"chemical_system": "Na-O-Sn-W-Zr",
"density": 6.235271897772074,
"density_atomic": 0.07323050288979757,
"volume": 136.5551185009436,
"volume_molar": 8.223541451111625,
"formula_full": "Na1 Zr1 Sn1 W1 O6",
"formula_reduced": "NaZrSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.41799374,
"energy_per_atom": -8.041799374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.85799374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.216000Z",
"spacegroup": 216
},
{
"id": "mp-554591",
"created_at": "2022-09-04T14:47:16.316691Z",
"structure_string": "K4 Ca4 C6 O18\n1.0\n4.798543 -6.607045 0.000000\n4.798543 6.607045 0.000000\n-4.298601 0.000000 6.942701\nK Ca C O\n4 4 6 18\ndirect\n0.129383 0.129383 0.129383 K\n0.902722 0.444902 0.299526 K\n0.299526 0.902722 0.444902 K\n0.444902 0.299526 0.902722 K\n0.975268 0.491925 0.828316 Ca\n0.491925 0.828316 0.975268 Ca\n0.828316 0.975268 0.491925 Ca\n0.552902 0.552902 0.552902 Ca\n0.584332 0.198163 0.385339 C\n0.065533 0.820427 0.732907 C\n0.732907 0.065533 0.820427 C\n0.820427 0.732907 0.065533 C\n0.198163 0.385339 0.584332 C\n0.385339 0.584332 0.198163 C\n0.640249 0.897815 0.669682 O\n0.895906 0.187577 0.845593 O\n0.663202 0.107193 0.941967 O\n0.525632 0.280638 0.283516 O\n0.650139 0.283238 0.571545 O\n0.575171 0.028103 0.303323 O\n0.283516 0.525632 0.280638 O\n0.107193 0.941967 0.663202 O\n0.303323 0.575171 0.028103 O\n0.571545 0.650139 0.283238 O\n0.897815 0.669682 0.640249 O\n0.280638 0.283516 0.525632 O\n0.845593 0.895906 0.187577 O\n0.669682 0.640249 0.897815 O\n0.941967 0.663202 0.107193 O\n0.028103 0.303323 0.575171 O\n0.283238 0.571545 0.650139 O\n0.187577 0.845593 0.895906 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-K-O",
"density": 2.552746958973659,
"density_atomic": 0.07269003283316161,
"volume": 440.22541678370817,
"volume_molar": 8.284685706253617,
"formula_full": "K4 Ca4 C6 O18",
"formula_reduced": "K2Ca2(CO3)3",
"formula_anonymous": "A2B2C3D9",
"energy": -236.12603628,
"energy_per_atom": -7.37893863375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.76003628,
"band_gap": 4.8122,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.913000Z",
"spacegroup": 146
},
{
"id": "mp-1220165",
"created_at": "2022-09-04T14:47:16.318615Z",
"structure_string": "Nd1 Cu1 Si1\n1.0\n2.062961 -3.573153 0.000000\n2.062961 3.573153 0.000000\n0.000000 0.000000 4.136222\nNd Cu Si\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Nd\n0.000000 0.000000 0.500000 Cu\n0.333333 0.666667 0.500000 Si\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Nd",
"Cu",
"Si"
],
"chemical_system": "Cu-Nd-Si",
"density": 6.423204990751016,
"density_atomic": 0.04919769867917074,
"volume": 60.97846201229198,
"volume_molar": 12.240696052211172,
"formula_full": "Nd1 Cu1 Si1",
"formula_reduced": "NdCuSi",
"formula_anonymous": "ABC",
"energy": -15.99646416,
"energy_per_atom": -5.33215472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.06746416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2086826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.777000Z",
"spacegroup": 187
},
{
"id": "mp-1196666",
"created_at": "2022-09-04T14:47:16.321834Z",
"structure_string": "Mg2 H48 Cl4 O24\n1.0\n7.372432 0.000000 0.000000\n0.000000 14.600515 0.000000\n-4.026297 0.000000 7.903860\nMg H Cl O\n2 48 4 24\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.114033 0.462722 0.750680 H\n0.114033 0.037278 0.250680 H\n0.885967 0.537278 0.249320 H\n0.885967 0.962722 0.749320 H\n0.742038 0.300312 0.509680 H\n0.742038 0.199688 0.009680 H\n0.257962 0.699688 0.490320 H\n0.257962 0.800312 0.990320 H\n0.524530 0.337958 0.474550 H\n0.524530 0.162042 0.974550 H\n0.475470 0.662042 0.525450 H\n0.475470 0.837958 0.025450 H\n0.221999 0.556944 0.394791 H\n0.221999 0.943056 0.894791 H\n0.778001 0.443056 0.605209 H\n0.778001 0.056944 0.105209 H\n0.026009 0.234140 0.550663 H\n0.026009 0.265860 0.050663 H\n0.973991 0.765860 0.449337 H\n0.973991 0.734140 0.949337 H\n0.788409 0.388747 0.983737 H\n0.788409 0.111253 0.483737 H\n0.211591 0.611253 0.016263 H\n0.211591 0.888747 0.516263 H\n0.414489 0.327081 0.071428 H\n0.414489 0.172919 0.571428 H\n0.585511 0.672919 0.928572 H\n0.585511 0.827081 0.428572 H\n0.170279 0.451513 0.357503 H\n0.170279 0.048487 0.857503 H\n0.829721 0.548487 0.642497 H\n0.829721 0.951513 0.142497 H\n0.266764 0.408435 0.699353 H\n0.266764 0.091565 0.199353 H\n0.733236 0.591565 0.300647 H\n0.733236 0.908435 0.800647 H\n0.757327 0.467449 0.849942 H\n0.757327 0.032551 0.349942 H\n0.242673 0.532551 0.150058 H\n0.242673 0.967449 0.650058 H\n0.002512 0.205393 0.710447 H\n0.002512 0.294607 0.210447 H\n0.997488 0.794607 0.289553 H\n0.997488 0.705393 0.789553 H\n0.564418 0.369774 0.249633 H\n0.564418 0.130226 0.749633 H\n0.435582 0.630226 0.750367 H\n0.435582 0.869774 0.250367 H\n0.233827 0.310946 0.481956 Cl\n0.233827 0.189054 0.981956 Cl\n0.766173 0.689054 0.518044 Cl\n0.766173 0.810946 0.018044 Cl\n0.141917 0.512329 0.303097 O\n0.141917 0.987671 0.803097 O\n0.858083 0.487671 0.696903 O\n0.858083 0.012329 0.196903 O\n0.923901 0.212613 0.586199 O\n0.923901 0.287387 0.086199 O\n0.076099 0.787387 0.413801 O\n0.076099 0.712613 0.913801 O\n0.508384 0.377887 0.124888 O\n0.508384 0.122113 0.624888 O\n0.491616 0.622113 0.875112 O\n0.491616 0.877887 0.375112 O\n0.649815 0.354119 0.465192 O\n0.649815 0.145881 0.965192 O\n0.350185 0.645881 0.534808 O\n0.350185 0.854119 0.034808 O\n0.259597 0.451724 0.781223 O\n0.259597 0.048276 0.281223 O\n0.740403 0.548276 0.218777 O\n0.740403 0.951724 0.718777 O\n0.703918 0.442361 0.925514 O\n0.703918 0.057639 0.425514 O\n0.296082 0.557639 0.074486 O\n0.296082 0.942361 0.574486 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Mg",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-O",
"density": 1.2155466929123002,
"density_atomic": 0.09168038182078915,
"volume": 850.7817970530416,
"volume_molar": 6.568625304998935,
"formula_full": "Mg2 H48 Cl4 O24",
"formula_reduced": "MgH24(ClO6)2",
"formula_anonymous": "AB2C12D24",
"energy": -398.83957464,
"energy_per_atom": -5.11332788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.89557464,
"band_gap": 5.1716,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1471298,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.834000Z",
"spacegroup": 14
}
]
}