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=total_magnetization&page=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=57",
"results": [
{
"id": "mp-626865",
"created_at": "2022-09-04T14:40:11.166398Z",
"structure_string": "H8 W4 O20\n1.0\n3.947852 0.000000 0.000000\n0.000000 7.560192 0.000000\n0.000000 4.326541 11.769517\nH W O\n8 4 20\ndirect\n0.568621 0.671324 0.144469 H\n0.302952 0.827418 0.077926 H\n0.068621 0.328676 0.355531 H\n0.802952 0.172582 0.422074 H\n0.431379 0.328676 0.855531 H\n0.697048 0.172582 0.922074 H\n0.197048 0.827418 0.577926 H\n0.931379 0.671324 0.644469 H\n0.426491 0.815544 0.318462 W\n0.926491 0.184456 0.181538 W\n0.573509 0.184456 0.681538 W\n0.073509 0.815544 0.818462 W\n0.424395 0.842996 0.451354 O\n0.924395 0.157004 0.048646 O\n0.575605 0.157004 0.548646 O\n0.075605 0.842996 0.951354 O\n0.928928 0.897520 0.280395 O\n0.428928 0.102480 0.219605 O\n0.071072 0.102480 0.719605 O\n0.571072 0.897520 0.780395 O\n0.467007 0.792093 0.141984 O\n0.967007 0.207907 0.358016 O\n0.532993 0.207907 0.858016 O\n0.032993 0.792093 0.641984 O\n0.247115 0.556962 0.361571 O\n0.747115 0.443038 0.138429 O\n0.752885 0.443038 0.638429 O\n0.252885 0.556962 0.861571 O\n0.619297 0.563453 0.357483 O\n0.119297 0.436547 0.142517 O\n0.380703 0.436547 0.642517 O\n0.880703 0.563453 0.857483 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"H",
"W",
"O"
],
"chemical_system": "H-O-W",
"density": 5.026875502464612,
"density_atomic": 0.09109565220974597,
"volume": 351.2791140275347,
"volume_molar": 6.610788346005952,
"formula_full": "H8 W4 O20",
"formula_reduced": "H2WO5",
"formula_anonymous": "AB2C5",
"energy": -225.69319681,
"energy_per_atom": -7.0529124003125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.20119681,
"band_gap": 2.3040000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.577000Z",
"spacegroup": 14
},
{
"id": "mp-1228523",
"created_at": "2022-09-04T14:41:33.881143Z",
"structure_string": "Ba6 U2 Fe4 O18\n1.0\n-2.937925 4.208975 8.841936\n2.937925 -4.208975 8.841936\n2.937925 4.208975 -8.841936\nBa U Fe O\n6 2 4 18\ndirect\n0.771462 0.500000 0.271462 Ba\n0.394477 0.156339 0.238138 Ba\n0.081799 0.843661 0.238138 Ba\n0.228538 0.500000 0.728538 Ba\n0.918201 0.156339 0.761862 Ba\n0.605523 0.843661 0.761862 Ba\n0.667874 0.667874 0.000000 U\n0.332126 0.332126 0.000000 U\n0.500000 0.000000 0.500000 Fe\n0.161875 0.661875 0.500000 Fe\n0.838125 0.338125 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.744303 0.000000 0.744303 O\n0.416805 0.666416 0.750389 O\n0.083973 0.333584 0.750389 O\n0.584228 0.834762 0.250534 O\n0.248684 0.500255 0.251571 O\n0.915710 0.165358 0.249648 O\n0.415772 0.666306 0.250534 O\n0.084290 0.333938 0.249648 O\n0.751316 0.002887 0.251571 O\n0.255697 0.000000 0.255697 O\n0.916027 0.666416 0.249611 O\n0.583195 0.333584 0.249611 O\n0.415772 0.165238 0.749466 O\n0.084290 0.834642 0.750352 O\n0.751316 0.499745 0.748429 O\n0.584228 0.333694 0.749466 O\n0.248684 0.997113 0.748429 O\n0.915710 0.666062 0.750352 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"U",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-U",
"density": 6.877592164439617,
"density_atomic": 0.06859569257813247,
"volume": 437.3452453421785,
"volume_molar": 8.779182093891112,
"formula_full": "Ba6 U2 Fe4 O18",
"formula_reduced": "Ba3UFe2O9",
"formula_anonymous": "AB2C3D9",
"energy": -243.68137832,
"energy_per_atom": -8.122712610666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.29137832,
"band_gap": 1.0145000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.576000Z",
"spacegroup": 71
},
{
"id": "mp-1233986",
"created_at": "2022-09-04T14:40:53.985975Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n6.256677 -0.645594 -1.725889\n-2.452483 7.310532 0.314114\n0.248429 0.331713 5.399587\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.500000 0.000000 Ca\n0.182594 0.653202 0.170541 Al\n0.817406 0.346798 0.829459 Al\n0.154490 0.601899 0.706406 H\n0.845510 0.398101 0.293594 H\n0.255171 0.938338 0.930519 H\n0.744829 0.061662 0.069481 H\n0.804130 0.894734 0.657767 Pb\n0.195871 0.105266 0.342233 Pb\n0.134144 0.515515 0.854646 O\n0.865856 0.484485 0.145354 O\n0.121000 0.855951 0.998752 O\n0.879000 0.144049 0.001248 O\n0.218314 0.756177 0.471984 F\n0.781686 0.243823 0.528017 F\n0.276201 0.468896 0.329540 F\n0.723799 0.531104 0.670460 F\n0.493943 0.778370 0.151511 F\n0.506057 0.221630 0.848489 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ca",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-Pb",
"density": 4.732630264775348,
"density_atomic": 0.07842743610134154,
"volume": 242.26215906699767,
"volume_molar": 7.678614856436686,
"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "CaAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -109.55979961,
"energy_per_atom": -5.766305242631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.03979961,
"band_gap": 1.1089000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.627000Z",
"spacegroup": 2
},
{
"id": "mp-754047",
"created_at": "2022-09-04T14:40:57.615675Z",
"structure_string": "Rb6 Sb2 O6\n1.0\n5.592891 4.069104 0.000000\n-5.592891 4.069104 0.000000\n0.000000 0.974499 7.767343\nRb Sb O\n6 2 6\ndirect\n0.677342 0.677342 0.346644 Rb\n0.806337 0.193663 0.500000 Rb\n0.193663 0.806337 0.500000 Rb\n0.221454 0.778546 0.000000 Rb\n0.778546 0.221454 0.000000 Rb\n0.322658 0.322658 0.653356 Rb\n0.737861 0.737861 0.828367 Sb\n0.262139 0.262139 0.171633 Sb\n0.021566 0.021566 0.245127 O\n0.524965 0.797967 0.699249 O\n0.797967 0.524965 0.699249 O\n0.202033 0.475035 0.300751 O\n0.475035 0.202033 0.300751 O\n0.978434 0.978434 0.754873 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 4.003278302872988,
"density_atomic": 0.039599564613002326,
"volume": 353.5392405653664,
"volume_molar": 15.207593363343848,
"formula_full": "Rb6 Sb2 O6",
"formula_reduced": "Rb3SbO3",
"formula_anonymous": "AB3C3",
"energy": -68.39866838,
"energy_per_atom": -4.88561917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.27666838,
"band_gap": 2.3795,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.658000Z",
"spacegroup": 12
},
{
"id": "mp-1523297",
"created_at": "2022-09-04T14:41:02.385194Z",
"structure_string": "K1 La1 Mg1 W1 O6\n1.0\n-0.000000 -3.996435 -3.996435\n3.996435 0.000000 -3.996435\n3.996435 -3.996435 0.000000\nK La Mg W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 W\n0.742869 0.257131 0.257131 O\n0.257131 0.742869 0.742869 O\n0.742869 0.257131 0.742869 O\n0.257131 0.742869 0.257131 O\n0.742869 0.742869 0.257131 O\n0.257131 0.257131 0.742869 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Mg",
"W",
"O"
],
"chemical_system": "K-La-Mg-O-W",
"density": 6.271604469264034,
"density_atomic": 0.0783342596131474,
"volume": 127.65806493078323,
"volume_molar": 7.687748361623962,
"formula_full": "K1 La1 Mg1 W1 O6",
"formula_reduced": "KLaMgWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.55152609,
"energy_per_atom": -7.855152608999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.99152609,
"band_gap": 2.7814999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.336000Z",
"spacegroup": 216
},
{
"id": "mp-4710",
"created_at": "2022-09-04T14:40:58.178201Z",
"structure_string": "Hg6 B4 O12\n1.0\n5.468886 -4.523335 0.000000\n5.468886 4.523335 0.000000\n1.727619 0.000000 6.883648\nHg B O\n6 4 12\ndirect\n0.750000 0.108346 0.391654 Hg\n0.391654 0.750000 0.108346 Hg\n0.108346 0.391654 0.750000 Hg\n0.250000 0.891654 0.608346 Hg\n0.608346 0.250000 0.891654 Hg\n0.891654 0.608346 0.250000 Hg\n0.107652 0.107652 0.107652 B\n0.892348 0.892348 0.892348 B\n0.607652 0.607652 0.607652 B\n0.392348 0.392348 0.392348 B\n0.715777 0.966996 0.993448 O\n0.993448 0.715777 0.966996 O\n0.966996 0.993448 0.715777 O\n0.533004 0.784223 0.506552 O\n0.784223 0.506552 0.533004 O\n0.506552 0.533004 0.784223 O\n0.006552 0.284223 0.033004 O\n0.284223 0.033004 0.006552 O\n0.033004 0.006552 0.284223 O\n0.215777 0.493448 0.466996 O\n0.493448 0.466996 0.215777 O\n0.466996 0.215777 0.493448 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hg",
"B",
"O"
],
"chemical_system": "B-Hg-O",
"density": 7.015138509683729,
"density_atomic": 0.0645976036420556,
"volume": 340.5699090929919,
"volume_molar": 9.322545141720004,
"formula_full": "Hg6 B4 O12",
"formula_reduced": "Hg3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy": -124.55565414,
"energy_per_atom": -5.661620642727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.31165414000002,
"band_gap": 2.629,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.868000Z",
"spacegroup": 167
},
{
"id": "mp-1516994",
"created_at": "2022-09-04T14:40:08.626470Z",
"structure_string": "Sr2 Nd1 Sb1 O6\n1.0\n-0.000000 -4.286584 -4.286584\n4.286584 0.000000 -4.286584\n4.286584 -4.286584 -0.000000\nSr Nd Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 Sb\n0.732764 0.267236 0.267236 O\n0.267236 0.732764 0.732764 O\n0.732764 0.267236 0.732764 O\n0.267236 0.732764 0.267236 O\n0.732764 0.732764 0.267236 O\n0.267236 0.267236 0.732764 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Sb",
"O"
],
"chemical_system": "Nd-O-Sb-Sr",
"density": 5.6630726492349615,
"density_atomic": 0.06347986413403174,
"volume": 157.5302678481785,
"volume_molar": 9.486694469422334,
"formula_full": "Sr2 Nd1 Sb1 O6",
"formula_reduced": "Sr2NdSbO6",
"formula_anonymous": "ABC2D6",
"energy": -71.43148162,
"energy_per_atom": -7.143148162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.30948162,
"band_gap": 3.341600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.699000Z",
"spacegroup": 225
},
{
"id": "mp-1201400",
"created_at": "2022-09-04T14:40:11.479384Z",
"structure_string": "Ba8 Si8 S48 O168\n1.0\n0.000000 -13.774874 0.000000\n-15.574684 0.000000 0.000000\n0.000000 0.000000 -16.756349\nBa Si S O\n8 8 48 168\ndirect\n0.760010 0.701241 0.992520 Ba\n0.739990 0.201241 0.007480 Ba\n0.260010 0.298759 0.507480 Ba\n0.239990 0.798759 0.492520 Ba\n0.239990 0.298759 0.007480 Ba\n0.260010 0.798759 0.992520 Ba\n0.739990 0.701241 0.492520 Ba\n0.760010 0.201241 0.507480 Ba\n0.873673 0.895441 0.748567 Si\n0.626327 0.395441 0.251433 Si\n0.373673 0.104559 0.751433 Si\n0.126327 0.604559 0.248567 Si\n0.126327 0.104559 0.251433 Si\n0.373673 0.604559 0.748567 Si\n0.626327 0.895441 0.248567 Si\n0.873673 0.395441 0.751433 Si\n0.976265 0.865155 0.906716 S\n0.523735 0.365155 0.093284 S\n0.476265 0.134845 0.593284 S\n0.023735 0.634845 0.406716 S\n0.023735 0.134845 0.093284 S\n0.476265 0.634845 0.906716 S\n0.523735 0.865155 0.406716 S\n0.976265 0.365155 0.593284 S\n0.742359 0.738842 0.753178 S\n0.757641 0.238842 0.246822 S\n0.242359 0.261158 0.746822 S\n0.257641 0.761158 0.253178 S\n0.257641 0.261158 0.246822 S\n0.242359 0.761158 0.753178 S\n0.757641 0.738842 0.253178 S\n0.742359 0.238842 0.746822 S\n0.968023 0.849265 0.590296 S\n0.531977 0.349265 0.409704 S\n0.468023 0.150735 0.909704 S\n0.031977 0.650735 0.090296 S\n0.031977 0.150735 0.409704 S\n0.468023 0.650735 0.590296 S\n0.531977 0.849265 0.090296 S\n0.968023 0.349265 0.909704 S\n0.794401 0.950900 0.910177 S\n0.705599 0.450900 0.089823 S\n0.294401 0.049100 0.589823 S\n0.205599 0.549100 0.410177 S\n0.205599 0.049100 0.089823 S\n0.294401 0.549100 0.910177 S\n0.705599 0.950900 0.410177 S\n0.794401 0.450900 0.589823 S\n0.947178 0.029690 0.631411 S\n0.552822 0.529690 0.368589 S\n0.447178 0.970310 0.868589 S\n0.052822 0.470310 0.131411 S\n0.052822 0.970310 0.368589 S\n0.447178 0.470310 0.631411 S\n0.552822 0.029690 0.131411 S\n0.947178 0.529690 0.868589 S\n0.671035 0.881615 0.666040 S\n0.828965 0.381615 0.333960 S\n0.171035 0.118385 0.833960 S\n0.328965 0.618385 0.166040 S\n0.328965 0.118385 0.333960 S\n0.171035 0.618385 0.666040 S\n0.828965 0.881615 0.166040 S\n0.671035 0.381615 0.833960 S\n0.766080 0.697232 0.679151 O\n0.733920 0.197232 0.320849 O\n0.266080 0.302768 0.820849 O\n0.233920 0.802768 0.179151 O\n0.233920 0.302768 0.320849 O\n0.266080 0.802768 0.679151 O\n0.733920 0.697232 0.179151 O\n0.766080 0.197232 0.820849 O\n0.824976 0.796172 0.782614 O\n0.675024 0.296172 0.217386 O\n0.324976 0.203828 0.717386 O\n0.175024 0.703828 0.282614 O\n0.175024 0.203828 0.217386 O\n0.324976 0.703828 0.782614 O\n0.675024 0.796172 0.282614 O\n0.824976 0.296172 0.717386 O\n0.907066 0.794715 0.542994 O\n0.592934 0.294715 0.457006 O\n0.407066 0.205285 0.957006 O\n0.092934 0.705285 0.042994 O\n0.092934 0.205285 0.457006 O\n0.407066 0.705285 0.542994 O\n0.592934 0.794715 0.042994 O\n0.907066 0.294715 0.957006 O\n0.655139 0.808476 0.737293 O\n0.844861 0.308476 0.262707 O\n0.155139 0.191524 0.762707 O\n0.344861 0.691524 0.237293 O\n0.344861 0.191524 0.262707 O\n0.155139 0.691524 0.737293 O\n0.844861 0.808476 0.237293 O\n0.655139 0.308476 0.762707 O\n0.927644 0.945373 0.571113 O\n0.572356 0.445373 0.428887 O\n0.427644 0.054627 0.928887 O\n0.072356 0.554627 0.071113 O\n0.072356 0.054627 0.428887 O\n0.427644 0.554627 0.571113 O\n0.572356 0.945373 0.071113 O\n0.927644 0.445373 0.928887 O\n0.806676 0.957727 0.820126 O\n0.693324 0.457727 0.179874 O\n0.306676 0.042273 0.679874 O\n0.193324 0.542273 0.320126 O\n0.193324 0.042273 0.179874 O\n0.306676 0.542273 0.820126 O\n0.693324 0.957727 0.320126 O\n0.806676 0.457727 0.679874 O\n0.972308 0.882387 0.817191 O\n0.527692 0.382387 0.182809 O\n0.472308 0.117613 0.682809 O\n0.027692 0.617613 0.317191 O\n0.027692 0.117613 0.182809 O\n0.472308 0.617613 0.817191 O\n0.527692 0.882387 0.317191 O\n0.972308 0.382387 0.682809 O\n0.907524 0.943525 0.941860 O\n0.592476 0.443525 0.058140 O\n0.407524 0.056475 0.558140 O\n0.092476 0.556475 0.441860 O\n0.092476 0.056475 0.058140 O\n0.407524 0.556475 0.941860 O\n0.592476 0.943525 0.441860 O\n0.907524 0.443525 0.558140 O\n0.924151 0.993423 0.713812 O\n0.575849 0.493423 0.286188 O\n0.424151 0.006577 0.786188 O\n0.075849 0.506577 0.213812 O\n0.075849 0.006577 0.286188 O\n0.424151 0.506577 0.713812 O\n0.575849 0.993423 0.213812 O\n0.924151 0.493423 0.786188 O\n0.743893 0.874152 0.932658 O\n0.756107 0.374152 0.067342 O\n0.243893 0.125848 0.567342 O\n0.256107 0.625848 0.432658 O\n0.256107 0.125848 0.067342 O\n0.243893 0.625848 0.932658 O\n0.756107 0.874152 0.432658 O\n0.743893 0.374152 0.567342 O\n0.931961 0.784723 0.927818 O\n0.568039 0.284723 0.072182 O\n0.431961 0.215277 0.572182 O\n0.068039 0.715277 0.427818 O\n0.068039 0.215277 0.072182 O\n0.431961 0.715277 0.927818 O\n0.568039 0.784723 0.427818 O\n0.931961 0.284723 0.572182 O\n0.070035 0.885499 0.937481 O\n0.429965 0.385499 0.062519 O\n0.570035 0.114501 0.562519 O\n0.929965 0.614501 0.437481 O\n0.929965 0.114501 0.062519 O\n0.570035 0.614501 0.937481 O\n0.429965 0.885499 0.437481 O\n0.070035 0.385499 0.562519 O\n0.764200 0.031696 0.941881 O\n0.735800 0.531696 0.058119 O\n0.264200 0.968304 0.558119 O\n0.235800 0.468304 0.441881 O\n0.235800 0.968304 0.058119 O\n0.264200 0.468304 0.941881 O\n0.735800 0.031696 0.441881 O\n0.764200 0.531696 0.558119 O\n0.947771 0.837536 0.678759 O\n0.552229 0.337536 0.321241 O\n0.447771 0.162464 0.821241 O\n0.052229 0.662464 0.178759 O\n0.052229 0.162464 0.321241 O\n0.447771 0.662464 0.678759 O\n0.552229 0.837536 0.178759 O\n0.947771 0.337536 0.821241 O\n0.706930 0.690319 0.819565 O\n0.793070 0.190319 0.180435 O\n0.206930 0.309681 0.680435 O\n0.293070 0.809681 0.319565 O\n0.293070 0.309681 0.180435 O\n0.206930 0.809681 0.819565 O\n0.793070 0.690319 0.319565 O\n0.706930 0.190319 0.680435 O\n0.776672 0.907946 0.678515 O\n0.723328 0.407946 0.321485 O\n0.276672 0.092054 0.821485 O\n0.223328 0.592054 0.178515 O\n0.223328 0.092054 0.321485 O\n0.276672 0.592054 0.678515 O\n0.723328 0.907946 0.178515 O\n0.776672 0.407946 0.821485 O\n0.070804 0.847799 0.576713 O\n0.429196 0.347799 0.423287 O\n0.570804 0.152201 0.923287 O\n0.929196 0.652201 0.076713 O\n0.929196 0.152201 0.423287 O\n0.570804 0.652201 0.576713 O\n0.429196 0.847799 0.076713 O\n0.070804 0.347799 0.923287 O\n0.662965 0.837316 0.590917 O\n0.837035 0.337316 0.409083 O\n0.162965 0.162684 0.909083 O\n0.337035 0.662684 0.090917 O\n0.337035 0.162684 0.409083 O\n0.162965 0.662684 0.590917 O\n0.837035 0.837316 0.090917 O\n0.662965 0.337316 0.909083 O\n0.046396 0.053998 0.625606 O\n0.453604 0.553998 0.374394 O\n0.546396 0.946002 0.874394 O\n0.953604 0.446002 0.125606 O\n0.953604 0.946002 0.374394 O\n0.546396 0.446002 0.625606 O\n0.453604 0.053998 0.125606 O\n0.046396 0.553998 0.874394 O\n0.872269 0.087324 0.605381 O\n0.627731 0.587324 0.394619 O\n0.372269 0.912676 0.894619 O\n0.127731 0.412676 0.105381 O\n0.127731 0.912676 0.394619 O\n0.372269 0.412676 0.605381 O\n0.627731 0.087324 0.105381 O\n0.872269 0.587324 0.894619 O\n0.604345 0.947564 0.686035 O\n0.895655 0.447564 0.313965 O\n0.104345 0.052436 0.813965 O\n0.395655 0.552436 0.186035 O\n0.395655 0.052436 0.313965 O\n0.104345 0.552436 0.686035 O\n0.895655 0.947564 0.186035 O\n0.604345 0.447564 0.813965 O\n",
"nsites": 232,
"nelements": 4,
"elements": [
"Ba",
"Si",
"S",
"O"
],
"chemical_system": "Ba-O-S-Si",
"density": 2.563780155006996,
"density_atomic": 0.0645359501944301,
"volume": 3594.8955473816386,
"volume_molar": 9.331451294754086,
"formula_full": "Ba8 Si8 S48 O168",
"formula_reduced": "BaSi(S2O7)3",
"formula_anonymous": "ABC6D21",
"energy": -1558.27296871,
"energy_per_atom": -6.716693830646552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1442.85696871,
"band_gap": 5.2986,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.121000Z",
"spacegroup": 61
},
{
"id": "mp-1042953",
"created_at": "2022-09-04T14:39:49.156395Z",
"structure_string": "Ca2 Sn2 Ge4 O12\n1.0\n4.990489 5.427322 0.000000\n-4.990489 5.427322 0.000000\n0.000000 1.239740 5.473192\nCa Sn Ge O\n2 2 4 12\ndirect\n0.688178 0.311822 0.750000 Ca\n0.311822 0.688178 0.250000 Ca\n0.109220 0.890780 0.750000 Sn\n0.890780 0.109220 0.250000 Sn\n0.194223 0.389531 0.766527 Ge\n0.610469 0.805777 0.733473 Ge\n0.805777 0.610469 0.233473 Ge\n0.389531 0.194223 0.266527 Ge\n0.378207 0.319466 0.525124 O\n0.680534 0.621793 0.974876 O\n0.621793 0.680534 0.474876 O\n0.319466 0.378207 0.025124 O\n0.619376 0.157639 0.138330 O\n0.842361 0.380624 0.361670 O\n0.380624 0.842361 0.861670 O\n0.157639 0.619376 0.638330 O\n0.996880 0.267980 0.842525 O\n0.732020 0.003120 0.657475 O\n0.003120 0.732020 0.157475 O\n0.267980 0.996880 0.342525 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Sn",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Sn",
"density": 4.481357897503177,
"density_atomic": 0.06745755949299173,
"volume": 296.48270928149765,
"volume_molar": 8.927303040996685,
"formula_full": "Ca2 Sn2 Ge4 O12",
"formula_reduced": "CaSn(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -135.32085856999998,
"energy_per_atom": -6.766042928499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.07685857,
"band_gap": 1.6305999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.406000Z",
"spacegroup": 15
},
{
"id": "mp-1518396",
"created_at": "2022-09-04T14:39:58.769563Z",
"structure_string": "K1 Pr1 Hf1 Sn1 O6\n1.0\n0.000000 -4.106265 -4.106265\n4.106265 0.000000 -4.106265\n4.106265 -4.106265 0.000000\nK Pr Hf Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749826 0.250174 0.250174 O\n0.250174 0.749826 0.749826 O\n0.749826 0.250174 0.749826 O\n0.250174 0.749826 0.250174 O\n0.749826 0.749826 0.250174 O\n0.250174 0.250174 0.749826 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Hf",
"Sn",
"O"
],
"chemical_system": "Hf-K-O-Pr-Sn",
"density": 6.873629890982877,
"density_atomic": 0.07221527746693156,
"volume": 138.47485394734028,
"volume_molar": 8.339150621913246,
"formula_full": "K1 Pr1 Hf1 Sn1 O6",
"formula_reduced": "KPrHfSnO6",
"formula_anonymous": "ABCDE6",
"energy": -79.40195413,
"energy_per_atom": -7.940195413,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.27995413,
"band_gap": 3.3667,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.904000Z",
"spacegroup": 216
},
{
"id": "mp-696630",
"created_at": "2022-09-04T14:40:05.808033Z",
"structure_string": "K4 Mn2 H4 O2 F10\n1.0\n6.040080 -0.000310 -0.811203\n-0.000480 8.345416 -0.000515\n-0.086699 -0.000386 6.289058\nK Mn H O F\n4 2 4 2 10\ndirect\n0.100216 0.249964 0.520278 K\n0.899298 0.750003 0.479671 K\n0.505966 0.249967 0.103066 K\n0.494095 0.749975 0.896822 K\n0.999979 0.000196 0.000026 Mn\n0.000223 0.499980 0.000148 Mn\n0.637606 0.344716 0.624216 H\n0.362085 0.844646 0.375682 H\n0.362064 0.655328 0.375688 H\n0.637469 0.155424 0.624100 H\n0.566452 0.250129 0.548895 O\n0.433164 0.749952 0.450931 O\n0.952466 0.249991 0.032049 F\n0.047597 0.749979 0.968078 F\n0.205084 0.494786 0.262588 F\n0.795301 0.994961 0.737570 F\n0.795610 0.504980 0.737883 F\n0.204745 0.005175 0.262263 F\n0.236132 0.465050 0.842465 F\n0.764139 0.965154 0.157537 F\n0.764441 0.534746 0.157868 F\n0.235868 0.034900 0.842176 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-Mn-O",
"density": 2.5834095598901627,
"density_atomic": 0.06952663795456566,
"volume": 316.4254830555244,
"volume_molar": 8.661630904597104,
"formula_full": "K4 Mn2 H4 O2 F10",
"formula_reduced": "K2MnH2OF5",
"formula_anonymous": "ABC2D2E5",
"energy": -120.81473595,
"energy_per_atom": -5.491578906818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.48473595000002,
"band_gap": 1.3384999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.990000Z",
"spacegroup": 11
},
{
"id": "mp-722502",
"created_at": "2022-09-04T14:42:57.098610Z",
"structure_string": "Li6 P22 H102 N34\n1.0\n11.990241 0.000000 0.000000\n-2.109305 -12.406078 0.000000\n-2.158750 0.358623 -12.405838\nLi P H N\n6 22 102 34\ndirect\n0.746067 0.978124 0.239503 Li\n0.253933 0.021876 0.760497 Li\n0.873748 0.391941 0.284015 Li\n0.126252 0.608059 0.715985 Li\n0.781551 0.746852 0.915004 Li\n0.218449 0.253148 0.084996 Li\n0.738021 0.236108 0.577703 P\n0.261979 0.763892 0.422297 P\n0.593244 0.311437 0.780441 P\n0.406756 0.688563 0.219559 P\n0.705702 0.068804 0.802478 P\n0.294298 0.931196 0.197522 P\n0.755350 0.419705 0.760050 P\n0.244650 0.580295 0.239950 P\n0.898958 0.214674 0.688789 P\n0.101042 0.785326 0.311211 P\n0.783139 0.195395 0.929522 P\n0.216861 0.804605 0.070478 P\n0.885427 0.315693 0.832954 P\n0.114573 0.684307 0.167046 P\n0.856408 0.047921 0.734746 P\n0.143592 0.952079 0.265254 P\n0.747696 0.409698 0.587064 P\n0.252304 0.590302 0.412936 P\n0.606203 0.166305 0.680032 P\n0.393797 0.833695 0.319968 P\n0.633637 0.266295 0.947450 P\n0.366363 0.733705 0.052550 P\n0.890939 0.938019 0.926946 H\n0.109061 0.061981 0.073054 H\n0.963474 0.878003 0.025996 H\n0.036526 0.121997 0.974004 H\n0.850229 0.926439 0.044221 H\n0.149771 0.073561 0.955779 H\n0.999412 0.463020 0.136991 H\n0.000588 0.536980 0.863009 H\n0.981993 0.330950 0.130084 H\n0.018007 0.669050 0.869916 H\n0.875607 0.391853 0.079494 H\n0.124393 0.608147 0.920506 H\n0.868022 0.134548 0.152113 H\n0.131978 0.865452 0.847887 H\n0.911149 0.139905 0.284788 H\n0.088851 0.860095 0.715212 H\n0.957992 0.056442 0.209908 H\n0.042008 0.943558 0.790092 H\n0.737392 0.788438 0.156303 H\n0.262608 0.211562 0.843697 H\n0.860876 0.806812 0.239866 H\n0.139124 0.193188 0.760134 H\n0.739533 0.776620 0.284673 H\n0.260467 0.223380 0.715327 H\n0.949183 0.382490 0.484138 H\n0.050817 0.617510 0.515862 H\n0.014617 0.297225 0.429558 H\n0.985383 0.702775 0.570442 H\n0.055045 0.429581 0.419100 H\n0.944955 0.570419 0.580900 H\n0.545360 0.925567 0.111827 H\n0.454640 0.074433 0.888173 H\n0.573058 0.057151 0.124623 H\n0.426942 0.942849 0.875377 H\n0.637339 0.997543 0.045385 H\n0.362661 0.002457 0.954615 H\n0.873745 0.756235 0.724807 H\n0.126255 0.243765 0.275193 H\n0.774758 0.650757 0.732204 H\n0.225242 0.349243 0.267796 H\n0.739552 0.771319 0.711739 H\n0.260448 0.228681 0.288261 H\n0.750720 0.601355 0.056032 H\n0.249280 0.398645 0.943968 H\n0.888394 0.620657 0.049862 H\n0.111606 0.379343 0.950138 H\n0.794076 0.545352 0.956928 H\n0.205924 0.454648 0.043072 H\n0.904680 0.603899 0.305126 H\n0.095320 0.396101 0.694874 H\n0.806992 0.552557 0.376848 H\n0.193008 0.447443 0.623152 H\n0.771812 0.549987 0.244504 H\n0.228188 0.450013 0.755496 H\n0.710652 0.219735 0.314212 H\n0.289348 0.780265 0.685788 H\n0.661753 0.332064 0.284065 H\n0.338247 0.667936 0.715935 H\n0.689719 0.258121 0.187038 H\n0.310281 0.741879 0.812962 H\n0.610686 0.985313 0.383706 H\n0.389314 0.014687 0.616294 H\n0.732978 0.064220 0.432867 H\n0.267022 0.935780 0.567133 H\n0.724089 0.933399 0.430336 H\n0.275911 0.066601 0.569664 H\n0.556162 0.759159 0.945449 H\n0.443838 0.240841 0.054551 H\n0.618239 0.850717 0.870567 H\n0.381761 0.149283 0.129433 H\n0.567479 0.727067 0.822385 H\n0.432521 0.272933 0.177615 H\n0.468445 0.336856 0.358829 H\n0.531555 0.663144 0.641171 H\n0.570161 0.434437 0.413141 H\n0.429839 0.565563 0.586859 H\n0.454817 0.463594 0.337100 H\n0.545183 0.536406 0.662900 H\n0.617959 0.675453 0.374430 H\n0.382041 0.324547 0.625570 H\n0.636302 0.711125 0.502069 H\n0.363698 0.288875 0.497931 H\n0.744088 0.735112 0.436933 H\n0.255912 0.264888 0.563067 H\n0.519841 0.857501 0.662103 H\n0.480159 0.142499 0.337897 H\n0.633068 0.915324 0.615592 H\n0.366932 0.084676 0.384408 H\n0.522338 0.847349 0.533071 H\n0.477662 0.152651 0.466929 H\n0.914509 0.918166 0.583135 H\n0.085491 0.081834 0.416865 H\n0.859102 0.810291 0.507791 H\n0.140898 0.189709 0.492209 H\n0.972698 0.887168 0.477983 H\n0.027302 0.112832 0.522017 H\n0.580718 0.463049 0.205400 H\n0.419282 0.536951 0.794600 H\n0.563458 0.579361 0.155058 H\n0.436542 0.420639 0.844942 H\n0.583862 0.483602 0.075432 H\n0.416138 0.516398 0.924568 H\n0.882241 0.885759 0.988978 N\n0.117759 0.114241 0.011022 N\n0.941898 0.394194 0.143269 N\n0.058102 0.605806 0.856731 N\n0.886701 0.089085 0.218108 N\n0.113299 0.910915 0.781892 N\n0.778400 0.822037 0.229673 N\n0.221600 0.177963 0.770327 N\n0.985478 0.369198 0.418352 N\n0.014522 0.630802 0.581648 N\n0.611008 0.990875 0.118695 N\n0.388992 0.009125 0.881305 N\n0.799485 0.730998 0.754164 N\n0.200515 0.269002 0.245836 N\n0.808096 0.614773 0.003796 N\n0.191904 0.385227 0.996204 N\n0.837437 0.542310 0.306974 N\n0.162563 0.457690 0.693026 N\n0.717849 0.284590 0.265517 N\n0.282151 0.715410 0.734483 N\n0.698235 0.995901 0.386222 N\n0.301765 0.004099 0.613778 N\n0.610334 0.770800 0.890138 N\n0.389666 0.229200 0.109862 N\n0.512267 0.410931 0.343649 N\n0.487733 0.589069 0.656351 N\n0.673747 0.679147 0.445565 N\n0.326253 0.320853 0.554435 N\n0.571885 0.846685 0.607984 N\n0.428115 0.153315 0.392016 N\n0.935433 0.856505 0.540860 N\n0.064567 0.143495 0.459140 N\n0.609508 0.518077 0.151115 N\n0.390492 0.481923 0.848885 N\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Li",
"P",
"H",
"N"
],
"chemical_system": "H-Li-N-P",
"density": 1.1716747214622172,
"density_atomic": 0.08887002915430599,
"volume": 1845.3915404398601,
"volume_molar": 6.776346106001262,
"formula_full": "Li6 P22 H102 N34",
"formula_reduced": "Li3P11(H3N)17",
"formula_anonymous": "A3B11C17D51",
"energy": -827.93645424,
"energy_per_atom": -5.048393013658536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -815.66245424,
"band_gap": 1.9668,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.585000Z",
"spacegroup": 2
}
]
}