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_per_atom&page=1757",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=1755",
"results": [
{
"id": "mp-1228916",
"created_at": "2022-09-04T14:39:29.872306Z",
"structure_string": "Ca8 Al2 Si2 H48 S2 O32 F26\n1.0\n8.456619 8.457117 0.000000\n-8.456619 8.457117 0.000000\n0.000000 8.440778 8.457323\nCa Al Si H S O F\n8 2 2 48 2 32 26\ndirect\n0.205049 0.794366 0.079625 Ca\n0.205634 0.794951 0.420375 Ca\n0.201879 0.125327 0.085800 Ca\n0.874673 0.798121 0.414200 Ca\n0.794951 0.205634 0.920375 Ca\n0.794366 0.205049 0.579625 Ca\n0.798121 0.874673 0.914200 Ca\n0.125327 0.201879 0.585800 Ca\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.489959 0.757762 0.960963 H\n0.242238 0.510041 0.539037 H\n0.049750 0.279235 0.960488 H\n0.720765 0.950250 0.539512 H\n0.490136 0.281381 0.767718 H\n0.239776 0.950319 0.770707 H\n0.049681 0.760224 0.729293 H\n0.718619 0.509864 0.732282 H\n0.490447 0.950911 0.291085 H\n0.239940 0.278891 0.210262 H\n0.049089 0.509553 0.208915 H\n0.721109 0.760060 0.289738 H\n0.510041 0.242238 0.039037 H\n0.757762 0.489959 0.460963 H\n0.950250 0.720765 0.039512 H\n0.279235 0.049750 0.460488 H\n0.509864 0.718619 0.232282 H\n0.760224 0.049681 0.229293 H\n0.950319 0.239776 0.270707 H\n0.281381 0.490136 0.267718 H\n0.509553 0.049089 0.708915 H\n0.760060 0.721109 0.789738 H\n0.950911 0.490447 0.791085 H\n0.278891 0.239940 0.710262 H\n0.415984 0.666242 0.942216 H\n0.333758 0.584016 0.557784 H\n0.141638 0.392712 0.940825 H\n0.607288 0.858362 0.559175 H\n0.416494 0.392110 0.749842 H\n0.333623 0.858508 0.749340 H\n0.141492 0.666377 0.750660 H\n0.607890 0.583506 0.750158 H\n0.416534 0.857951 0.475891 H\n0.333425 0.391788 0.025190 H\n0.142049 0.583466 0.024109 H\n0.608212 0.666575 0.474810 H\n0.584016 0.333758 0.057784 H\n0.666242 0.415984 0.442216 H\n0.858362 0.607288 0.059175 H\n0.392712 0.141638 0.440825 H\n0.583506 0.607890 0.250158 H\n0.666377 0.141492 0.250660 H\n0.858508 0.333623 0.249340 H\n0.392110 0.416494 0.249842 H\n0.583466 0.142049 0.524109 H\n0.666575 0.608212 0.974810 H\n0.857951 0.416534 0.975891 H\n0.391788 0.333425 0.525190 H\n0.374935 0.625065 0.750000 S\n0.625065 0.374935 0.250000 S\n0.399415 0.709712 0.998413 O\n0.290288 0.600585 0.501587 O\n0.101692 0.293207 0.997779 O\n0.706793 0.898308 0.502221 O\n0.400133 0.292664 0.810106 O\n0.291477 0.898873 0.808688 O\n0.101127 0.708523 0.691312 O\n0.707336 0.599867 0.689894 O\n0.400449 0.897081 0.392436 O\n0.291706 0.292159 0.107265 O\n0.102919 0.599551 0.107564 O\n0.707841 0.708294 0.392735 O\n0.600585 0.290288 0.001587 O\n0.709712 0.399415 0.498413 O\n0.898308 0.706793 0.002221 O\n0.293207 0.101692 0.497779 O\n0.599867 0.707336 0.189894 O\n0.708523 0.101127 0.191312 O\n0.898873 0.291477 0.308688 O\n0.292664 0.400133 0.310106 O\n0.599551 0.102919 0.607564 O\n0.708294 0.707841 0.892735 O\n0.897081 0.400449 0.892436 O\n0.292159 0.291706 0.607265 O\n0.425694 0.573771 0.647844 O\n0.426229 0.574306 0.852156 O\n0.425794 0.778410 0.647629 O\n0.221590 0.574206 0.852371 O\n0.574306 0.426229 0.352156 O\n0.573771 0.425694 0.147844 O\n0.574206 0.221590 0.352371 O\n0.778410 0.425794 0.147629 O\n0.127704 0.872296 0.250000 F\n0.872296 0.127704 0.750000 F\n0.396813 0.837998 0.169580 F\n0.162002 0.603187 0.330420 F\n0.929883 0.991390 0.179314 F\n0.008610 0.070117 0.320686 F\n0.397897 0.992616 0.940391 F\n0.171780 0.069066 0.939569 F\n0.930934 0.828220 0.560431 F\n0.007384 0.602103 0.559609 F\n0.397675 0.066494 0.094903 F\n0.172168 0.991415 0.397774 F\n0.933506 0.602325 0.405097 F\n0.008585 0.827832 0.102226 F\n0.603187 0.162002 0.830420 F\n0.837998 0.396813 0.669580 F\n0.070117 0.008610 0.820686 F\n0.991390 0.929883 0.679314 F\n0.602103 0.007384 0.059609 F\n0.828220 0.930934 0.060431 F\n0.069066 0.171780 0.439569 F\n0.992616 0.397897 0.440391 F\n0.602325 0.933506 0.905097 F\n0.827832 0.008585 0.602226 F\n0.066494 0.397675 0.594903 F\n0.991415 0.172168 0.897774 F\n",
"nsites": 120,
"nelements": 7,
"elements": [
"Ca",
"Al",
"Si",
"H",
"S",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-S-Si",
"density": 2.126556601683675,
"density_atomic": 0.09919715794919015,
"volume": 1209.7120772498874,
"volume_molar": 6.07088034022568,
"formula_full": "Ca8 Al2 Si2 H48 S2 O32 F26",
"formula_reduced": "Ca4AlSiH24SO16F13",
"formula_anonymous": "ABCD4E13F16G24",
"energy": -678.00015482,
"energy_per_atom": -5.650001290166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -644.00415482,
"band_gap": 5.5254,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.93e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.839000Z",
"spacegroup": 15
},
{
"id": "mp-662702",
"created_at": "2022-09-04T14:39:29.890690Z",
"structure_string": "Na2 I2 O8\n1.0\n5.496691 0.000000 0.000000\n-0.047246 5.524493 0.000000\n-2.707392 -2.754534 6.178644\nNa I O\n2 2 8\ndirect\n0.870589 0.112115 0.737376 Na\n0.116726 0.868824 0.235378 Na\n0.326690 0.574151 0.652749 I\n0.580083 0.331522 0.154073 I\n0.512616 0.734812 0.536876 O\n0.067240 0.739007 0.508742 O\n0.754061 0.443853 0.011497 O\n0.267785 0.072948 0.010703 O\n0.031564 0.293916 0.544703 O\n0.303607 0.515792 0.043637 O\n0.440107 0.259885 0.513887 O\n0.747657 0.036913 0.042655 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"I",
"O"
],
"chemical_system": "I-Na-O",
"density": 3.7860503406675394,
"density_atomic": 0.0639579186206672,
"volume": 187.62336640708554,
"volume_molar": 9.415786019737705,
"formula_full": "Na2 I2 O8",
"formula_reduced": "NaIO4",
"formula_anonymous": "ABC4",
"energy": -54.65665807,
"energy_per_atom": -4.554721505833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.16065807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0025874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.800000Z",
"spacegroup": 1
},
{
"id": "mp-1093825",
"created_at": "2022-09-04T14:39:29.891096Z",
"structure_string": "Sr1 Mg1 Pb2\n1.0\n-6.038349 6.800592 9.616726\n6.038349 -6.800592 9.616726\n6.038349 6.800592 -9.616726\nSr Mg Pb\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Mg\n0.000000 0.233524 0.233524 Pb\n0.000000 0.766476 0.766476 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Pb"
],
"chemical_system": "Mg-Pb-Sr",
"density": 0.5532875938500602,
"density_atomic": 0.0025322572722771917,
"volume": 1579.6183285922234,
"volume_molar": 237.81709804645755,
"formula_full": "Sr1 Mg1 Pb2",
"formula_reduced": "SrMgPb2",
"formula_anonymous": "ABC2",
"energy": -5.98385943,
"energy_per_atom": -1.4959648575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.98385943,
"band_gap": 0.4216000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.811000Z",
"spacegroup": 71
},
{
"id": "mp-1043924",
"created_at": "2022-09-04T14:39:29.896155Z",
"structure_string": "Ca2 La2 V2 Fe2 O12\n1.0\n-0.000012 5.525947 0.008972\n-0.000003 0.013235 7.703762\n5.593982 -0.000013 -0.000002\nCa La V Fe O\n2 2 2 2 12\ndirect\n0.513198 0.250354 0.540372 Ca\n0.013211 0.750348 0.959623 Ca\n0.988828 0.249043 0.031208 La\n0.488823 0.749033 0.468803 La\n0.999812 0.498750 0.500543 V\n0.499814 0.998755 0.999460 V\n0.998978 0.000360 0.500003 Fe\n0.498982 0.500360 0.999990 Fe\n0.583048 0.759995 0.014632 O\n0.083048 0.259997 0.485371 O\n0.215758 0.956660 0.211397 O\n0.715752 0.456657 0.288608 O\n0.211824 0.545183 0.216414 O\n0.711828 0.045181 0.283584 O\n0.924935 0.740513 0.518929 O\n0.424939 0.240514 0.981067 O\n0.280452 0.541384 0.716740 O\n0.780454 0.041383 0.783260 O\n0.283160 0.957764 0.719478 O\n0.783161 0.457762 0.780518 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"V",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-O-V",
"density": 5.3241138770842555,
"density_atomic": 0.08398477634672447,
"volume": 238.13839686173114,
"volume_molar": 7.170514731310436,
"formula_full": "Ca2 La2 V2 Fe2 O12",
"formula_reduced": "CaLaVFeO6",
"formula_anonymous": "ABCDE6",
"energy": -166.14672738000002,
"energy_per_atom": -8.307336369000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.99072738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.561000Z",
"spacegroup": 7
},
{
"id": "mp-1207952",
"created_at": "2022-09-04T14:39:29.859725Z",
"structure_string": "U10 Cr2 Sb6\n1.0\n0.000000 0.000000 -5.867364\n-4.565692 -7.908010 0.000000\n-4.565692 7.908010 0.000000\nU Cr Sb\n10 2 6\ndirect\n0.750000 0.755076 0.755076 U\n0.250000 0.244924 0.244924 U\n0.750000 0.000000 0.244924 U\n0.250000 0.000000 0.755076 U\n0.750000 0.244924 0.000000 U\n0.250000 0.755076 0.000000 U\n0.000000 0.666667 0.333333 U\n0.000000 0.333333 0.666667 U\n0.500000 0.333333 0.666667 U\n0.500000 0.666667 0.333333 U\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.750000 0.389493 0.389493 Sb\n0.250000 0.610507 0.610507 Sb\n0.750000 0.000000 0.610507 Sb\n0.250000 0.000000 0.389493 Sb\n0.750000 0.610507 0.000000 Sb\n0.250000 0.389493 0.000000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"U",
"Cr",
"Sb"
],
"chemical_system": "Cr-Sb-U",
"density": 12.59974594387241,
"density_atomic": 0.0424840251221199,
"volume": 423.68866764058214,
"volume_molar": 14.175071083046904,
"formula_full": "U10 Cr2 Sb6",
"formula_reduced": "U5CrSb3",
"formula_anonymous": "AB3C5",
"energy": -157.38433142999995,
"energy_per_atom": -8.74357396833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.23233143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.5567325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.501000Z",
"spacegroup": 193
},
{
"id": "mp-16975",
"created_at": "2022-09-04T14:39:29.866938Z",
"structure_string": "Rb6 C60\n1.0\n-5.871203 5.871203 5.871203\n5.871203 -5.871203 5.871203\n5.871203 5.871203 -5.871203\nRb C\n6 60\ndirect\n0.278527 0.500000 0.778527 Rb\n0.500000 0.778527 0.278527 Rb\n0.221473 0.721473 0.500000 Rb\n0.500000 0.221473 0.721473 Rb\n0.778527 0.278527 0.500000 Rb\n0.721473 0.500000 0.221473 Rb\n0.359303 0.060974 0.298329 C\n0.939026 0.298329 0.237356 C\n0.701671 0.640697 0.939026 C\n0.060974 0.701671 0.762644 C\n0.298329 0.237356 0.939026 C\n0.939026 0.701671 0.640697 C\n0.701671 0.762644 0.060974 C\n0.298329 0.359303 0.060974 C\n0.060974 0.298329 0.359303 C\n0.237356 0.939026 0.298329 C\n0.640697 0.939026 0.701671 C\n0.762644 0.060974 0.701671 C\n0.382224 0.222308 0.359580 C\n0.777692 0.159916 0.137273 C\n0.840084 0.617776 0.977356 C\n0.022644 0.640420 0.862728 C\n0.159916 0.137272 0.777692 C\n0.977356 0.840084 0.617776 C\n0.640420 0.862727 0.022644 C\n0.359580 0.382224 0.222308 C\n0.222308 0.359580 0.382224 C\n0.137272 0.777692 0.159916 C\n0.617776 0.977356 0.840084 C\n0.862728 0.022644 0.640420 C\n0.617776 0.777692 0.640420 C\n0.222308 0.840084 0.862728 C\n0.159916 0.382224 0.022644 C\n0.977356 0.359580 0.137273 C\n0.840084 0.862727 0.222308 C\n0.022644 0.159916 0.382224 C\n0.359580 0.137272 0.977356 C\n0.640420 0.617776 0.777692 C\n0.777692 0.640420 0.617776 C\n0.862728 0.222308 0.840084 C\n0.382224 0.022644 0.159916 C\n0.137272 0.977356 0.359580 C\n0.283300 0.259381 0.419508 C\n0.740619 0.023919 0.160127 C\n0.976081 0.716700 0.136208 C\n0.863792 0.580492 0.839873 C\n0.023919 0.160127 0.740619 C\n0.136208 0.976081 0.716700 C\n0.580492 0.839873 0.863792 C\n0.419508 0.283300 0.259381 C\n0.259381 0.419508 0.283300 C\n0.160127 0.740619 0.023919 C\n0.716700 0.136208 0.976081 C\n0.839873 0.863792 0.580492 C\n0.716700 0.740619 0.580492 C\n0.259381 0.976081 0.839873 C\n0.023919 0.283300 0.863792 C\n0.136208 0.419508 0.160127 C\n0.976081 0.839873 0.259381 C\n0.863792 0.023919 0.283300 C\n0.419508 0.160127 0.136208 C\n0.580492 0.716700 0.740619 C\n0.740619 0.580492 0.716700 C\n0.839873 0.259381 0.976081 C\n0.283300 0.863792 0.023919 C\n0.160127 0.136208 0.419508 C\n",
"nsites": 66,
"nelements": 2,
"elements": [
"Rb",
"C"
],
"chemical_system": "C-Rb",
"density": 2.5300490628934575,
"density_atomic": 0.08152722391502956,
"volume": 809.5455337567662,
"volume_molar": 7.386662357443299,
"formula_full": "Rb6 C60",
"formula_reduced": "RbC10",
"formula_anonymous": "AB10",
"energy": -545.35176383,
"energy_per_atom": -8.262905512575758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.35176383,
"band_gap": 0.6839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.150000Z",
"spacegroup": 204
},
{
"id": "mp-1416619",
"created_at": "2022-09-04T14:39:29.870210Z",
"structure_string": "Y1 Sb1 O3\n1.0\n4.250393 0.000000 0.000000\n0.000000 4.250393 0.000000\n0.000000 0.000000 4.250393\nY Sb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Sb\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": [
"Y",
"Sb",
"O"
],
"chemical_system": "O-Sb-Y",
"density": 5.593683732708098,
"density_atomic": 0.06511525435585566,
"volume": 76.78692265678544,
"volume_molar": 9.248433135327902,
"formula_full": "Y1 Sb1 O3",
"formula_reduced": "YSbO3",
"formula_anonymous": "ABC3",
"energy": -35.03137052,
"energy_per_atom": -7.006274104000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.97037052,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.100000Z",
"spacegroup": 221
},
{
"id": "mp-1183795",
"created_at": "2022-09-04T14:39:29.873117Z",
"structure_string": "Dy1 Er1 Al2\n1.0\n0.000000 3.577886 3.577886\n3.577886 0.000000 3.577886\n3.577886 3.577886 0.000000\nDy Er Al\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Er\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Er",
"Al"
],
"chemical_system": "Al-Dy-Er",
"density": 6.955949048610367,
"density_atomic": 0.04366671275237837,
"volume": 91.60295675753916,
"volume_molar": 13.791147490652351,
"formula_full": "Dy1 Er1 Al2",
"formula_reduced": "DyErAl2",
"formula_anonymous": "ABC2",
"energy": -18.23300149,
"energy_per_atom": -4.5582503725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.23300149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.731000Z",
"spacegroup": 225
},
{
"id": "mp-1225832",
"created_at": "2022-09-04T14:39:29.874386Z",
"structure_string": "Cu2 Sn1 S3\n1.0\n-1.946844 2.721791 5.786016\n1.946844 -2.721791 5.786016\n1.946844 2.721791 -5.786016\nCu Sn S\n2 1 3\ndirect\n0.162817 0.169684 0.993133 Cu\n0.823449 0.830316 0.993133 Cu\n0.519271 0.500000 0.019271 Sn\n0.939962 0.676751 0.263211 S\n0.586459 0.323249 0.263211 S\n0.218038 0.000000 0.218038 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-S-Sn",
"density": 4.63069146425927,
"density_atomic": 0.04892442183446675,
"volume": 122.63813807142554,
"volume_molar": 12.309068833507327,
"formula_full": "Cu2 Sn1 S3",
"formula_reduced": "Cu2SnS3",
"formula_anonymous": "AB2C3",
"energy": -28.080267900000003,
"energy_per_atom": -4.68004465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.5712679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.767000Z",
"spacegroup": 44
},
{
"id": "mp-1022063",
"created_at": "2022-09-04T14:39:29.894384Z",
"structure_string": "Mg12 Cu2 Sb2\n1.0\n4.974301 0.000000 0.000000\n0.000000 6.149345 0.000000\n0.000000 0.000000 11.282292\nMg Cu Sb\n12 2 2\ndirect\n0.000000 0.246232 0.077081 Mg\n0.000000 0.753768 0.077081 Mg\n0.000000 0.000000 0.328611 Mg\n0.500000 0.738566 0.405921 Mg\n0.500000 0.261434 0.405921 Mg\n0.500000 0.000000 0.165934 Mg\n0.000000 0.746232 0.577081 Mg\n0.000000 0.253768 0.577081 Mg\n0.000000 0.500000 0.828611 Mg\n0.500000 0.238566 0.905921 Mg\n0.500000 0.761434 0.905921 Mg\n0.500000 0.500000 0.665934 Mg\n0.000000 0.500000 0.380385 Cu\n0.000000 0.000000 0.880385 Cu\n0.500000 0.500000 0.159067 Sb\n0.500000 0.000000 0.659067 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"Sb"
],
"chemical_system": "Cu-Mg-Sb",
"density": 3.186597678085815,
"density_atomic": 0.04636195344403182,
"volume": 345.1105661308083,
"volume_molar": 12.989402543768852,
"formula_full": "Mg12 Cu2 Sb2",
"formula_reduced": "Mg6CuSb",
"formula_anonymous": "ABC6",
"energy": -36.51387412,
"energy_per_atom": -2.2821171325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.12987412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.975000Z",
"spacegroup": 38
},
{
"id": "mp-1192729",
"created_at": "2022-09-04T14:39:29.902893Z",
"structure_string": "K4 H4 C4 N8 O8\n1.0\n-4.717771 4.717771 4.758213\n4.717771 -4.717771 4.758213\n4.717771 4.717771 -4.758213\nK H C N O\n4 4 4 8 8\ndirect\n0.875000 0.549797 0.174797 K\n0.375000 0.700203 0.825203 K\n0.299797 0.125000 0.674797 K\n0.450203 0.625000 0.325203 K\n0.875000 0.049304 0.674304 H\n0.375000 0.200696 0.325696 H\n0.799304 0.125000 0.174304 H\n0.950696 0.625000 0.825696 H\n0.875000 0.165753 0.790753 C\n0.375000 0.084247 0.209247 C\n0.915753 0.125000 0.290753 C\n0.834247 0.625000 0.709247 C\n0.030814 0.353295 0.913693 N\n0.310398 0.896705 0.177519 N\n0.439602 0.117121 0.086307 N\n0.719186 0.132879 0.822481 N\n0.882879 0.969186 0.322481 N\n0.103295 0.280814 0.413693 N\n0.646705 0.560398 0.677519 N\n0.867121 0.689602 0.586307 N\n0.182397 0.386473 0.888385 O\n0.251911 0.863527 0.295923 O\n0.498089 0.294012 0.111615 O\n0.567603 0.955988 0.704077 O\n0.705988 0.817603 0.204077 O\n0.136473 0.432397 0.388385 O\n0.613527 0.501911 0.795923 O\n0.044012 0.748089 0.611615 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"K",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O",
"density": 1.7581260002141754,
"density_atomic": 0.0660968020938634,
"volume": 423.62109985650267,
"volume_molar": 9.111092472292409,
"formula_full": "K4 H4 C4 N8 O8",
"formula_reduced": "KHC(NO)2",
"formula_anonymous": "ABCD2E2",
"energy": -178.16652986000005,
"energy_per_atom": -6.3630903521428595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.78252986,
"band_gap": 0.8514999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.855000Z",
"spacegroup": 122
},
{
"id": "mp-759080",
"created_at": "2022-09-04T14:39:29.910452Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.110847 0.000000 0.000000\n0.000000 9.482128 0.000000\n0.000000 0.001894 14.171850\nFe O F\n12 12 12\ndirect\n0.000000 0.989865 0.007578 Fe\n0.000000 0.494237 0.010750 Fe\n0.500000 0.242395 0.149205 Fe\n0.500000 0.744793 0.149635 Fe\n0.000000 0.989738 0.341297 Fe\n0.000000 0.493088 0.343390 Fe\n0.500000 0.743948 0.487420 Fe\n0.500000 0.274584 0.505622 Fe\n0.000000 0.994676 0.679623 Fe\n0.000000 0.486313 0.674187 Fe\n0.500000 0.245457 0.820762 Fe\n0.500000 0.774276 0.839699 Fe\n0.500000 0.401779 0.063031 O\n0.500000 0.904176 0.067424 O\n0.000000 0.148012 0.101045 O\n0.000000 0.651618 0.099418 O\n0.500000 0.397518 0.394869 O\n0.500000 0.906019 0.399020 O\n0.000000 0.651132 0.433795 O\n0.000000 0.352706 0.567328 O\n0.500000 0.409230 0.736143 O\n0.500000 0.899300 0.728963 O\n0.000000 0.153874 0.766131 O\n0.000000 0.852279 0.900892 O\n0.000000 0.346308 0.230468 F\n0.000000 0.849338 0.232763 F\n0.500000 0.098313 0.271016 F\n0.500000 0.598331 0.266510 F\n0.000000 0.154230 0.434981 F\n0.000000 0.848445 0.563218 F\n0.500000 0.095123 0.596171 F\n0.500000 0.605982 0.604877 F\n0.000000 0.655509 0.769784 F\n0.000000 0.347963 0.898385 F\n0.500000 0.105134 0.933794 F\n0.500000 0.594307 0.930808 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.330218969435847,
"density_atomic": 0.08611751480356078,
"volume": 418.03342888050315,
"volume_molar": 6.99293375306622,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -257.61452632,
"energy_per_atom": -7.155959064444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.75452632,
"band_gap": 1.2588,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0028097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.253000Z",
"spacegroup": 6
}
]
}