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_magnetic&page=9",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=7",
"results": [
{
"id": "mp-20021",
"created_at": "2022-09-04T14:39:39.652003Z",
"structure_string": "Dy2 Sn4\n1.0\n2.226861 -8.104131 0.000000\n2.226861 8.104131 0.000000\n0.000000 0.000000 4.369881\nDy Sn\n2 4\ndirect\n0.903043 0.096957 0.750000 Dy\n0.096957 0.903043 0.250000 Dy\n0.566122 0.433878 0.750000 Sn\n0.433878 0.566122 0.250000 Sn\n0.251323 0.748677 0.750000 Sn\n0.748677 0.251323 0.250000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Dy",
"Sn"
],
"chemical_system": "Dy-Sn",
"density": 8.420794107517617,
"density_atomic": 0.03804101378573793,
"volume": 157.7245031847568,
"volume_molar": 15.830652657994563,
"formula_full": "Dy2 Sn4",
"formula_reduced": "DySn2",
"formula_anonymous": "AB2",
"energy": -28.78534888,
"energy_per_atom": -4.797558146666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.78534888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.890000Z",
"spacegroup": 63
},
{
"id": "mp-1068331",
"created_at": "2022-09-04T14:39:39.660203Z",
"structure_string": "Y2 Ni2 Sn1\n1.0\n-2.137902 2.816744 4.151300\n2.137902 -2.816744 4.151300\n2.137902 2.816744 -4.151300\nY Ni Sn\n2 2 1\ndirect\n0.703893 0.203893 0.500000 Y\n0.296107 0.796107 0.500000 Y\n0.713636 0.500000 0.213636 Ni\n0.286364 0.500000 0.786364 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Y",
"density": 6.873440228002052,
"density_atomic": 0.05000238527691426,
"volume": 99.99522967374246,
"volume_molar": 12.043706968476119,
"formula_full": "Y2 Ni2 Sn1",
"formula_reduced": "Y2Ni2Sn",
"formula_anonymous": "AB2C2",
"energy": -31.4530766,
"energy_per_atom": -6.29061532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.4530766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.863000Z",
"spacegroup": 71
},
{
"id": "mp-774223",
"created_at": "2022-09-04T14:39:39.693413Z",
"structure_string": "K16 H16 Os8 C8 Cl40 O16\n1.0\n7.219456 0.000000 0.000000\n0.000000 13.811179 0.000000\n0.000000 3.428615 22.206984\nK H Os C Cl O\n16 16 8 8 40 16\ndirect\n0.593604 0.860203 0.792015 K\n0.879394 0.848079 0.503939 K\n0.906396 0.860203 0.292015 K\n0.087830 0.678284 0.783813 K\n0.620606 0.848079 0.003939 K\n0.355092 0.643309 0.508566 K\n0.412170 0.678284 0.283813 K\n0.144908 0.643309 0.008566 K\n0.855092 0.356691 0.991434 K\n0.587830 0.321716 0.716187 K\n0.644908 0.356691 0.491434 K\n0.379394 0.151921 0.996061 K\n0.912170 0.321716 0.216187 K\n0.093604 0.139797 0.707985 K\n0.120606 0.151921 0.496061 K\n0.406396 0.139797 0.207985 K\n0.908524 0.861441 0.696324 H\n0.785144 0.773253 0.686877 H\n0.591476 0.861441 0.196324 H\n0.429089 0.725529 0.694329 H\n0.505303 0.649062 0.745139 H\n0.714856 0.773253 0.186877 H\n0.070911 0.725529 0.194329 H\n0.994697 0.649062 0.245139 H\n0.005303 0.350938 0.754861 H\n0.929089 0.274471 0.805671 H\n0.285144 0.226747 0.813123 H\n0.494697 0.350938 0.254861 H\n0.570911 0.274471 0.305671 H\n0.408524 0.138559 0.803676 H\n0.214856 0.226747 0.313123 H\n0.091476 0.138559 0.303676 H\n0.158754 0.917014 0.889624 Os\n0.341246 0.917014 0.389624 Os\n0.840382 0.574609 0.612855 Os\n0.340382 0.425391 0.887145 Os\n0.659618 0.574609 0.112855 Os\n0.159618 0.425391 0.387145 Os\n0.658754 0.082986 0.610376 Os\n0.841246 0.082986 0.110376 Os\n0.505620 0.975274 0.623977 C\n0.994380 0.975274 0.123977 C\n0.503600 0.528570 0.874884 C\n0.003600 0.471430 0.625116 C\n0.996400 0.528570 0.374884 C\n0.496400 0.471430 0.125116 C\n0.005620 0.024726 0.876023 C\n0.494380 0.024726 0.376023 C\n0.166375 0.901140 0.995614 Cl\n0.942924 0.991314 0.612016 Cl\n0.174622 0.922518 0.782598 Cl\n0.901550 0.807812 0.894811 Cl\n0.333625 0.901140 0.495614 Cl\n0.557076 0.991314 0.112016 Cl\n0.325378 0.922518 0.282598 Cl\n0.356211 0.767330 0.899765 Cl\n0.598450 0.807812 0.394811 Cl\n0.630139 0.721526 0.602915 Cl\n0.143789 0.767330 0.399765 Cl\n0.088791 0.685817 0.619900 Cl\n0.869861 0.721526 0.102915 Cl\n0.069171 0.521298 0.899157 Cl\n0.862627 0.606053 0.506653 Cl\n0.785609 0.551430 0.719034 Cl\n0.411209 0.685817 0.119900 Cl\n0.285609 0.448570 0.780966 Cl\n0.362627 0.393947 0.993347 Cl\n0.569171 0.478702 0.600843 Cl\n0.430829 0.521298 0.399157 Cl\n0.637373 0.606053 0.006653 Cl\n0.714391 0.551430 0.219034 Cl\n0.588791 0.314183 0.880100 Cl\n0.214391 0.448570 0.280966 Cl\n0.137373 0.393947 0.493347 Cl\n0.930829 0.478702 0.100843 Cl\n0.130139 0.278474 0.897085 Cl\n0.911209 0.314183 0.380100 Cl\n0.856211 0.232670 0.600235 Cl\n0.369861 0.278474 0.397085 Cl\n0.401550 0.192188 0.605189 Cl\n0.643789 0.232670 0.100235 Cl\n0.674622 0.077482 0.717402 Cl\n0.442924 0.008686 0.887984 Cl\n0.666375 0.098860 0.504386 Cl\n0.098450 0.192188 0.105189 Cl\n0.825378 0.077482 0.217402 Cl\n0.057076 0.008686 0.387984 Cl\n0.833625 0.098860 0.004386 Cl\n0.403835 0.909822 0.638307 O\n0.844544 0.804532 0.718467 O\n0.096165 0.909822 0.138307 O\n0.430940 0.709089 0.738333 O\n0.655456 0.804532 0.218467 O\n0.612688 0.591192 0.862156 O\n0.069060 0.709089 0.238333 O\n0.887312 0.591192 0.362156 O\n0.112688 0.408808 0.637844 O\n0.930940 0.290911 0.761667 O\n0.387312 0.408808 0.137844 O\n0.344544 0.195468 0.781533 O\n0.569060 0.290911 0.261667 O\n0.903835 0.090178 0.861693 O\n0.155456 0.195468 0.281533 O\n0.596165 0.090178 0.361693 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"K",
"H",
"Os",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-K-O-Os",
"density": 2.950050718223235,
"density_atomic": 0.046968699117416066,
"volume": 2214.2405890359573,
"volume_molar": 12.821604330461392,
"formula_full": "K16 H16 Os8 C8 Cl40 O16",
"formula_reduced": "K2H2OsCCl5O2",
"formula_anonymous": "ABC2D2E2F5",
"energy": -540.30911804,
"energy_per_atom": -5.195279981153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -504.75711804,
"band_gap": 0.5613,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.203000Z",
"spacegroup": 14
},
{
"id": "mp-541747",
"created_at": "2022-09-04T14:39:39.486335Z",
"structure_string": "Mg2 Ge2 H24 O12 F12\n1.0\n9.741860 0.000000 0.000000\n0.000000 6.676953 0.000000\n0.000000 1.531125 8.423745\nMg Ge H O F\n2 2 24 12 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.771718 0.249590 0.966138 H\n0.271718 0.750410 0.533862 H\n0.228282 0.750410 0.033862 H\n0.728282 0.249590 0.466138 H\n0.889329 0.363650 0.856486 H\n0.389329 0.636350 0.643514 H\n0.110671 0.636350 0.143514 H\n0.610671 0.363650 0.356486 H\n0.226589 0.255903 0.972161 H\n0.726589 0.744097 0.527839 H\n0.773411 0.744097 0.027839 H\n0.273411 0.255903 0.472161 H\n0.169786 0.252309 0.798978 H\n0.669786 0.747691 0.701022 H\n0.830214 0.747691 0.201022 H\n0.330214 0.252309 0.298978 H\n0.940760 0.036184 0.682466 H\n0.440760 0.963816 0.817534 H\n0.059240 0.963816 0.317534 H\n0.559240 0.036184 0.182466 H\n0.971870 0.801248 0.741121 H\n0.471870 0.198752 0.758879 H\n0.028130 0.198752 0.258879 H\n0.528130 0.801248 0.241121 H\n0.870264 0.249014 0.942652 O\n0.370264 0.750986 0.557348 O\n0.129736 0.750986 0.057348 O\n0.629736 0.249014 0.442652 O\n0.165019 0.183769 0.910243 O\n0.665019 0.816231 0.589757 O\n0.834981 0.816231 0.089757 O\n0.334981 0.183769 0.410243 O\n0.969025 0.934452 0.774052 O\n0.469025 0.065548 0.725948 O\n0.030975 0.065548 0.225948 O\n0.530975 0.934452 0.274052 O\n0.944718 0.550294 0.694512 F\n0.444718 0.449706 0.805488 F\n0.055282 0.449706 0.305488 F\n0.555282 0.550294 0.194512 F\n0.904565 0.258869 0.532628 F\n0.404565 0.741131 0.967372 F\n0.095435 0.741131 0.467372 F\n0.595435 0.258869 0.032628 F\n0.153297 0.366857 0.591643 F\n0.653297 0.633143 0.908357 F\n0.846703 0.633143 0.408357 F\n0.346703 0.366857 0.091643 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Mg",
"Ge",
"H",
"O",
"F"
],
"chemical_system": "F-Ge-H-Mg-O",
"density": 1.9336650751897182,
"density_atomic": 0.09490256024223324,
"volume": 547.930423239089,
"volume_molar": 6.345604106600326,
"formula_full": "Mg2 Ge2 H24 O12 F12",
"formula_reduced": "MgGeH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -273.43081155,
"energy_per_atom": -5.2582848375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.64281155,
"band_gap": 4.5983,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.199000Z",
"spacegroup": 14
},
{
"id": "mp-1227671",
"created_at": "2022-09-04T14:39:39.756306Z",
"structure_string": "Ca4 Al6 Mo1 O16\n1.0\n-4.668766 4.668766 4.774528\n4.668766 -4.668766 4.774528\n4.668766 4.668766 -4.774528\nCa Al Mo O\n4 6 1 16\ndirect\n0.525795 0.978882 0.968133 Ca\n0.021118 0.989251 0.546913 Ca\n0.010749 0.557662 0.031867 Ca\n0.442338 0.474205 0.453087 Ca\n0.517337 0.757427 0.263869 Al\n0.250000 0.750000 0.500000 Al\n0.746532 0.482663 0.240090 Al\n0.750000 0.250000 0.500000 Al\n0.493558 0.253468 0.736131 Al\n0.242573 0.506442 0.759910 Al\n0.000000 0.000000 0.000000 Mo\n0.374495 0.004462 0.681038 O\n0.693489 0.277877 0.282553 O\n0.397890 0.708460 0.013522 O\n0.722123 0.004676 0.415612 O\n0.995538 0.676576 0.370033 O\n0.291540 0.305062 0.689430 O\n0.323424 0.693457 0.318962 O\n0.995324 0.410936 0.717447 O\n0.694938 0.384368 0.986478 O\n0.589064 0.306511 0.584388 O\n0.306543 0.625505 0.629967 O\n0.615632 0.602110 0.310570 O\n0.091702 0.952740 0.827844 O\n0.047260 0.875104 0.138962 O\n0.124896 0.263858 0.172156 O\n0.736142 0.908298 0.861038 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Ca-Mo-O",
"density": 2.6890517001961185,
"density_atomic": 0.06485883047051402,
"volume": 416.2887274428219,
"volume_molar": 9.284997457266474,
"formula_full": "Ca4 Al6 Mo1 O16",
"formula_reduced": "Ca4Al6MoO16",
"formula_anonymous": "AB4C6D16",
"energy": -208.8327136,
"energy_per_atom": -7.734544948148148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.6387136,
"band_gap": 3.9061,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.762000Z",
"spacegroup": 82
},
{
"id": "mp-8878",
"created_at": "2022-09-04T14:39:39.633770Z",
"structure_string": "Sr12 B24 O48\n1.0\n9.317691 0.000000 0.000000\n0.000000 9.317691 0.000000\n0.000000 0.000000 9.317691\nSr B O\n12 24 48\ndirect\n0.370548 0.129452 0.870548 Sr\n0.129452 0.870548 0.370548 Sr\n0.870548 0.370548 0.129452 Sr\n0.629452 0.629452 0.629452 Sr\n0.629452 0.870548 0.129452 Sr\n0.870548 0.129452 0.629452 Sr\n0.129452 0.629452 0.870548 Sr\n0.370548 0.370548 0.370548 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.812774 0.837972 0.387132 B\n0.612868 0.187226 0.162028 B\n0.112868 0.312774 0.837972 B\n0.387132 0.687226 0.337972 B\n0.312774 0.837972 0.112868 B\n0.337972 0.387132 0.687226 B\n0.837972 0.112868 0.312774 B\n0.187226 0.162028 0.612868 B\n0.162028 0.612868 0.187226 B\n0.687226 0.337972 0.387132 B\n0.812774 0.662028 0.887132 B\n0.662028 0.887132 0.812774 B\n0.112868 0.187226 0.337972 B\n0.337972 0.112868 0.187226 B\n0.187226 0.337972 0.112868 B\n0.312774 0.662028 0.612868 B\n0.837972 0.387132 0.812774 B\n0.887132 0.812774 0.662028 B\n0.162028 0.887132 0.687226 B\n0.662028 0.612868 0.312774 B\n0.687226 0.162028 0.887132 B\n0.612868 0.312774 0.662028 B\n0.887132 0.687226 0.162028 B\n0.387132 0.812774 0.837972 B\n0.593019 0.281411 0.504607 O\n0.906981 0.718589 0.004607 O\n0.004607 0.906981 0.718589 O\n0.718589 0.004607 0.906981 O\n0.781411 0.995393 0.406981 O\n0.504607 0.593019 0.281411 O\n0.281411 0.504607 0.593019 O\n0.495393 0.093019 0.218589 O\n0.995393 0.406981 0.781411 O\n0.218589 0.495393 0.093019 O\n0.406981 0.781411 0.995393 O\n0.093019 0.218589 0.495393 O\n0.323580 0.256944 0.115114 O\n0.115114 0.323580 0.256944 O\n0.256944 0.115114 0.323580 O\n0.243056 0.884886 0.823580 O\n0.615114 0.176420 0.743056 O\n0.743056 0.615114 0.176420 O\n0.384886 0.676420 0.756944 O\n0.884886 0.823580 0.243056 O\n0.756944 0.384886 0.676420 O\n0.823580 0.243056 0.884886 O\n0.676420 0.756944 0.384886 O\n0.176420 0.743056 0.615114 O\n0.676420 0.743056 0.884886 O\n0.884886 0.676420 0.743056 O\n0.743056 0.884886 0.676420 O\n0.756944 0.115114 0.176420 O\n0.384886 0.823580 0.256944 O\n0.256944 0.384886 0.823580 O\n0.615114 0.323580 0.243056 O\n0.115114 0.176420 0.756944 O\n0.243056 0.615114 0.323580 O\n0.176420 0.756944 0.115114 O\n0.323580 0.243056 0.615114 O\n0.823580 0.256944 0.384886 O\n0.093019 0.281411 0.995393 O\n0.995393 0.093019 0.281411 O\n0.281411 0.995393 0.093019 O\n0.406981 0.718589 0.495393 O\n0.495393 0.406981 0.718589 O\n0.718589 0.495393 0.406981 O\n0.504607 0.906981 0.781411 O\n0.004607 0.593019 0.218589 O\n0.781411 0.504607 0.906981 O\n0.593019 0.218589 0.004607 O\n0.906981 0.781411 0.504607 O\n0.218589 0.004607 0.593019 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Sr",
"B",
"O"
],
"chemical_system": "B-O-Sr",
"density": 4.267294381489089,
"density_atomic": 0.10383753603099774,
"volume": 808.9560212110983,
"volume_molar": 5.799579795693787,
"formula_full": "Sr12 B24 O48",
"formula_reduced": "Sr(BO2)2",
"formula_anonymous": "AB2C4",
"energy": -677.56105638,
"energy_per_atom": -8.066203052142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -644.58505638,
"band_gap": 6.3751,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.380000Z",
"spacegroup": 205
},
{
"id": "mp-1228184",
"created_at": "2022-09-04T14:39:39.672082Z",
"structure_string": "Ba4 Nd2 Cu6 O13\n1.0\n0.000000 3.984627 12.020164\n3.899684 0.000000 12.020164\n3.899684 3.984627 0.000000\nBa Nd Cu O\n4 2 6 13\ndirect\n0.162506 0.648387 0.837494 Ba\n0.648387 0.162506 0.351613 Ba\n0.837494 0.351613 0.162506 Ba\n0.351613 0.837494 0.648387 Ba\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.573946 0.070884 0.929116 Cu\n0.070884 0.573946 0.426054 Cu\n0.426054 0.929116 0.070884 Cu\n0.929116 0.426054 0.573946 Cu\n0.261488 0.738512 0.261488 Cu\n0.738512 0.261488 0.738512 Cu\n0.696556 0.152578 0.847422 O\n0.152578 0.696556 0.303444 O\n0.303444 0.847422 0.152578 O\n0.847422 0.303444 0.696556 O\n0.313428 0.313428 0.186572 O\n0.813428 0.813428 0.686572 O\n0.315307 0.315307 0.684693 O\n0.813585 0.813585 0.186415 O\n0.186572 0.186572 0.313428 O\n0.686572 0.686572 0.813428 O\n0.186415 0.186415 0.813585 O\n0.684693 0.684693 0.315307 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Nd-O",
"density": 6.343572572537239,
"density_atomic": 0.06692409851787669,
"volume": 373.55751595700656,
"volume_molar": 8.998463772196159,
"formula_full": "Ba4 Nd2 Cu6 O13",
"formula_reduced": "Ba4Nd2Cu6O13",
"formula_anonymous": "A2B4C6D13",
"energy": -160.67615061,
"energy_per_atom": -6.4270460244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.74515061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.853000Z",
"spacegroup": 69
},
{
"id": "mp-1208576",
"created_at": "2022-09-04T14:39:39.680092Z",
"structure_string": "Ta4 Co4 As4\n1.0\n3.749161 0.000000 0.000000\n0.000000 6.286636 0.000000\n0.000000 0.000000 7.151059\nTa Co As\n4 4 4\ndirect\n0.250000 0.521987 0.170701 Ta\n0.750000 0.478013 0.829299 Ta\n0.750000 0.978013 0.670701 Ta\n0.250000 0.021987 0.329299 Ta\n0.250000 0.657519 0.566056 Co\n0.750000 0.342481 0.433944 Co\n0.750000 0.842481 0.066056 Co\n0.250000 0.157519 0.933944 Co\n0.250000 0.782841 0.878697 As\n0.750000 0.217159 0.121303 As\n0.750000 0.717159 0.378697 As\n0.250000 0.282841 0.621303 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Co",
"As"
],
"chemical_system": "As-Co-Ta",
"density": 12.405798867899472,
"density_atomic": 0.07119647288437805,
"volume": 168.54767538116403,
"volume_molar": 8.458481882634638,
"formula_full": "Ta4 Co4 As4",
"formula_reduced": "TaCoAs",
"formula_anonymous": "ABC",
"energy": -99.53794534,
"energy_per_atom": -8.294828778333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.53794534,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.321000Z",
"spacegroup": 62
},
{
"id": "mp-1246009",
"created_at": "2022-09-04T14:39:39.688770Z",
"structure_string": "Ti2 V8 N8\n1.0\n5.021666 -0.038266 -0.109806\n1.837387 4.765248 0.029413\n1.202641 2.159532 7.583471\nTi V N\n2 8 8\ndirect\n0.740677 0.857489 0.780072 Ti\n0.259323 0.142511 0.219928 Ti\n0.751072 0.614382 0.229122 V\n0.248928 0.385618 0.770878 V\n0.760121 0.256624 0.991995 V\n0.239879 0.743376 0.008005 V\n0.739386 0.457966 0.599984 V\n0.260614 0.542034 0.400016 V\n0.261570 0.936058 0.596018 V\n0.738430 0.063942 0.403982 V\n0.997056 0.707580 0.586940 N\n0.002944 0.292420 0.413060 N\n0.824571 0.854133 0.010079 N\n0.175429 0.145867 0.989921 N\n0.489583 0.601635 0.811859 N\n0.510417 0.398365 0.188141 N\n0.509649 0.796323 0.401022 N\n0.490351 0.203677 0.598978 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"V",
"N"
],
"chemical_system": "N-Ti-V",
"density": 5.617936628936999,
"density_atomic": 0.09896907121021045,
"volume": 181.87500175451757,
"volume_molar": 6.084871451616399,
"formula_full": "Ti2 V8 N8",
"formula_reduced": "Ti(VN)4",
"formula_anonymous": "AB4C4",
"energy": -176.62329636,
"energy_per_atom": -9.812405353333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.73529636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.996000Z",
"spacegroup": 2
},
{
"id": "mp-1209997",
"created_at": "2022-09-04T14:39:39.412847Z",
"structure_string": "Nd8 Pt2\n1.0\n-5.654518 -5.654518 0.000000\n-5.654518 0.000000 -5.654518\n0.000000 -5.654518 -5.654518\nNd Pt\n8 2\ndirect\n0.610800 0.610800 0.610800 Nd\n0.167601 0.610800 0.610800 Nd\n0.610800 0.167601 0.610800 Nd\n0.582399 0.139200 0.139200 Nd\n0.139200 0.139200 0.139200 Nd\n0.610800 0.610800 0.167601 Nd\n0.139200 0.582399 0.139200 Nd\n0.139200 0.139200 0.582399 Nd\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Nd",
"Pt"
],
"chemical_system": "Nd-Pt",
"density": 7.091022724044833,
"density_atomic": 0.027655609331569585,
"volume": 361.5902972922294,
"volume_molar": 21.775476677440526,
"formula_full": "Nd8 Pt2",
"formula_reduced": "Nd4Pt",
"formula_anonymous": "AB4",
"energy": -50.540402760000006,
"energy_per_atom": -5.054040276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.540402760000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0827012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.411000Z",
"spacegroup": 227
},
{
"id": "mp-1184664",
"created_at": "2022-09-04T14:39:46.612835Z",
"structure_string": "Hf3 Ge1\n1.0\n-2.093974 2.093974 4.638070\n2.093974 -2.093974 4.638070\n2.093974 2.093974 -4.638070\nHf Ge\n3 1\ndirect\n0.750000 0.250000 0.500000 Hf\n0.250000 0.750000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hf",
"Ge"
],
"chemical_system": "Ge-Hf",
"density": 12.413418079985437,
"density_atomic": 0.04917225568810584,
"volume": 81.34668511795668,
"volume_molar": 12.247029703493308,
"formula_full": "Hf3 Ge1",
"formula_reduced": "Hf3Ge",
"formula_anonymous": "AB3",
"energy": -35.49906917,
"energy_per_atom": -8.8747672925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.49906917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.84e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.754000Z",
"spacegroup": 139
},
{
"id": "mp-1040200",
"created_at": "2022-09-04T14:39:39.916506Z",
"structure_string": "K1 Mg30 Bi1 O32\n1.0\n8.646118 0.000000 0.000000\n0.000000 8.646118 0.000000\n0.000000 0.000000 8.760405\nK Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.258396 0.242613 Mg\n0.000000 0.258396 0.757387 Mg\n0.000000 0.741604 0.242613 Mg\n0.000000 0.741604 0.757387 Mg\n0.500000 0.250874 0.248451 Mg\n0.500000 0.250874 0.751549 Mg\n0.500000 0.749126 0.248451 Mg\n0.500000 0.749126 0.751549 Mg\n0.258396 0.000000 0.242613 Mg\n0.258396 0.000000 0.757387 Mg\n0.250874 0.500000 0.248451 Mg\n0.250874 0.500000 0.751549 Mg\n0.741604 0.000000 0.242613 Mg\n0.741604 0.000000 0.757387 Mg\n0.749126 0.500000 0.248451 Mg\n0.749126 0.500000 0.751549 Mg\n0.252275 0.252275 0.000000 Mg\n0.256972 0.256972 0.500000 Mg\n0.252275 0.747725 0.000000 Mg\n0.256972 0.743028 0.500000 Mg\n0.747725 0.252275 0.000000 Mg\n0.743028 0.256972 0.500000 Mg\n0.747725 0.747725 0.000000 Mg\n0.743028 0.743028 0.500000 Mg\n0.000000 0.000000 0.500000 Bi\n0.274751 0.000000 0.000000 O\n0.268467 0.000000 0.500000 O\n0.254742 0.500000 0.000000 O\n0.253361 0.500000 0.500000 O\n0.725249 0.000000 0.000000 O\n0.731533 0.000000 0.500000 O\n0.745259 0.500000 0.000000 O\n0.746639 0.500000 0.500000 O\n0.249195 0.249195 0.250824 O\n0.249195 0.249195 0.749176 O\n0.249195 0.750805 0.250824 O\n0.249195 0.750805 0.749176 O\n0.750805 0.249195 0.250824 O\n0.750805 0.249195 0.749176 O\n0.750805 0.750805 0.250824 O\n0.750805 0.750805 0.749176 O\n0.000000 0.000000 0.252300 O\n0.000000 0.000000 0.747700 O\n0.000000 0.500000 0.252568 O\n0.000000 0.500000 0.747432 O\n0.500000 0.000000 0.252568 O\n0.500000 0.000000 0.747432 O\n0.500000 0.500000 0.251147 O\n0.500000 0.500000 0.748853 O\n0.000000 0.274751 0.000000 O\n0.000000 0.268467 0.500000 O\n0.000000 0.725249 0.000000 O\n0.000000 0.731533 0.500000 O\n0.500000 0.254742 0.000000 O\n0.500000 0.253361 0.500000 O\n0.500000 0.745259 0.000000 O\n0.500000 0.746639 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-K-Mg-O",
"density": 3.776055721357502,
"density_atomic": 0.09772675376342321,
"volume": 654.8871985959046,
"volume_molar": 6.162223268541581,
"formula_full": "K1 Mg30 Bi1 O32",
"formula_reduced": "KMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -395.27031497,
"energy_per_atom": -6.17609867140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.28631497,
"band_gap": 2.3254,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.991000Z",
"spacegroup": 123
}
]
}