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=12173",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12171",
"results": [
{
"id": "mp-1662153",
"created_at": "2022-09-04T14:43:19.430222Z",
"structure_string": "Li8 Ti12 Co4 O32\n1.0\n5.945178 -0.000225 -0.000845\n-0.000546 10.297610 0.000580\n-0.001374 0.000957 9.769528\nLi Ti Co O\n8 12 4 32\ndirect\n0.000107 0.333398 0.890322 Li\n0.499939 0.833123 0.889593 Li\n0.500119 0.166754 0.390002 Li\n0.999897 0.666501 0.390321 Li\n0.000176 0.000219 0.998913 Li\n0.500147 0.500101 0.998739 Li\n0.999717 0.999950 0.498768 Li\n0.499650 0.499906 0.498814 Li\n0.752984 0.415320 0.215809 Ti\n0.253359 0.916294 0.215230 Ti\n0.000425 0.169101 0.215739 Ti\n0.500123 0.668795 0.215371 Ti\n0.247140 0.415372 0.215193 Ti\n0.746938 0.915897 0.214714 Ti\n0.253164 0.084268 0.714769 Ti\n0.753280 0.584818 0.715534 Ti\n0.499996 0.331298 0.715197 Ti\n0.999772 0.831534 0.715548 Ti\n0.746751 0.084014 0.715304 Ti\n0.246763 0.584777 0.716026 Ti\n0.498537 0.831150 0.490631 Co\n0.501794 0.164891 0.990565 Co\n0.000060 0.333680 0.497004 Co\n0.999944 0.666563 0.997026 Co\n0.999781 0.333317 0.104766 O\n0.499861 0.833557 0.104448 O\n0.499956 0.166660 0.604563 O\n0.000127 0.666820 0.604673 O\n0.999823 0.999661 0.314978 O\n0.499830 0.500429 0.315016 O\n0.500184 0.499891 0.814899 O\n0.000033 0.000439 0.815259 O\n0.736968 0.420784 0.606465 O\n0.237535 0.921275 0.607516 O\n0.000063 0.158221 0.606607 O\n0.500221 0.658171 0.606962 O\n0.237418 0.079098 0.107332 O\n0.736840 0.579402 0.106544 O\n0.262834 0.420782 0.606633 O\n0.762526 0.921241 0.607424 O\n0.499567 0.341973 0.107201 O\n0.999759 0.841933 0.106278 O\n0.762328 0.079024 0.107072 O\n0.263019 0.579343 0.106456 O\n0.776081 0.258701 0.328176 O\n0.276290 0.758845 0.328343 O\n0.999893 0.482729 0.327903 O\n0.499745 0.982177 0.328754 O\n0.223592 0.258622 0.328218 O\n0.723709 0.759012 0.328338 O\n0.276606 0.241182 0.828566 O\n0.776148 0.741336 0.827984 O\n0.500235 0.017839 0.828732 O\n0.000107 0.517412 0.827992 O\n0.723682 0.241425 0.828410 O\n0.224155 0.741270 0.828025 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 3.824826404123895,
"density_atomic": 0.09362959722811189,
"volume": 598.1014728020879,
"volume_molar": 6.431877246388366,
"formula_full": "Li8 Ti12 Co4 O32",
"formula_reduced": "Li2Ti3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -460.70838089,
"energy_per_atom": -8.226935373035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.17238089,
"band_gap": 1.9785000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.293000Z",
"spacegroup": 26
},
{
"id": "mp-1207596",
"created_at": "2022-09-04T14:43:19.628084Z",
"structure_string": "Yb2 Al6 C6\n1.0\n1.710911 -2.963385 0.000000\n1.710911 2.963385 0.000000\n0.000000 0.000000 17.499388\nYb Al C\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.133837 Al\n0.666667 0.333333 0.866163 Al\n0.666667 0.333333 0.633837 Al\n0.333333 0.666667 0.366163 Al\n0.333333 0.666667 0.598957 C\n0.666667 0.333333 0.401043 C\n0.666667 0.333333 0.098957 C\n0.333333 0.666667 0.901043 C\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Al",
"C"
],
"chemical_system": "Al-C-Yb",
"density": 5.42792415235076,
"density_atomic": 0.07889685337906065,
"volume": 177.44687399302066,
"volume_molar": 7.63292894719967,
"formula_full": "Yb2 Al6 C6",
"formula_reduced": "Yb(AlC)3",
"formula_anonymous": "AB3C3",
"energy": -81.95722,
"energy_per_atom": -5.854087142857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.95722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9658829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.811000Z",
"spacegroup": 194
},
{
"id": "mp-754660",
"created_at": "2022-09-04T14:43:19.416090Z",
"structure_string": "Li4 Fe4 S8\n1.0\n6.159512 0.000000 0.000000\n0.000000 6.294983 0.000000\n0.000000 2.705772 6.845033\nLi Fe S\n4 4 8\ndirect\n0.897756 0.661825 0.617996 Li\n0.602244 0.161825 0.617996 Li\n0.397756 0.838175 0.382004 Li\n0.102244 0.338175 0.382004 Li\n0.336293 0.657183 0.889167 Fe\n0.163707 0.157183 0.889167 Fe\n0.836293 0.842817 0.110833 Fe\n0.663707 0.342817 0.110833 Fe\n0.693422 0.700084 0.893650 S\n0.806578 0.200084 0.893650 S\n0.236841 0.002089 0.662082 S\n0.263159 0.502089 0.662082 S\n0.736841 0.497911 0.337918 S\n0.763159 0.997911 0.337918 S\n0.193422 0.799916 0.106350 S\n0.306578 0.299916 0.106350 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 3.176208848795501,
"density_atomic": 0.06028420932652824,
"volume": 265.40946922495596,
"volume_molar": 9.98958239193483,
"formula_full": "Li4 Fe4 S8",
"formula_reduced": "LiFeS2",
"formula_anonymous": "ABC2",
"energy": -88.57244847,
"energy_per_atom": -5.535778029375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.54844847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.004789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.919000Z",
"spacegroup": 14
},
{
"id": "mp-24285",
"created_at": "2022-09-04T14:43:19.430488Z",
"structure_string": "Np1 H2\n1.0\n0.000000 2.614166 2.614166\n2.614166 0.000000 2.614166\n2.614166 2.614166 0.000000\nNp H\n1 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Np",
"H"
],
"chemical_system": "H-Np",
"density": 11.108268590474248,
"density_atomic": 0.08396373965801819,
"volume": 35.729709184213455,
"volume_molar": 7.1723112673732725,
"formula_full": "Np1 H2",
"formula_reduced": "NpH2",
"formula_anonymous": "AB2",
"energy": -20.54018278,
"energy_per_atom": -6.846727593333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.18218278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8868369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.562000Z",
"spacegroup": 225
},
{
"id": "mp-759542",
"created_at": "2022-09-04T14:43:19.443352Z",
"structure_string": "V4 O3 F9\n1.0\n-5.287769 0.000000 0.000000\n0.000000 5.915808 -4.112874\n0.000000 -3.351029 -4.352038\nV O F\n4 3 9\ndirect\n0.500994 0.499516 0.500073 V\n0.500994 0.000484 0.499927 V\n0.004881 0.509954 0.999783 V\n0.004881 0.990046 0.000217 V\n0.571775 0.250000 0.500000 O\n0.428124 0.750000 0.500000 O\n0.087445 0.750000 0.000000 O\n0.900448 0.250000 0.000000 F\n0.802932 0.545029 0.304964 F\n0.802932 0.954971 0.695036 F\n0.698098 0.953696 0.196486 F\n0.698098 0.546304 0.803514 F\n0.301160 0.447982 0.196994 F\n0.301160 0.052018 0.803006 F\n0.198039 0.050256 0.303975 F\n0.198039 0.449744 0.696025 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.358560925844322,
"density_atomic": 0.07654920343172003,
"volume": 209.01589151442442,
"volume_molar": 7.867019498604709,
"formula_full": "V4 O3 F9",
"formula_reduced": "V4(OF3)3",
"formula_anonymous": "A3B4C9",
"energy": -115.14167702,
"energy_per_atom": -7.19635481375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.12267702,
"band_gap": 0.5709000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0002531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.019000Z",
"spacegroup": 3
},
{
"id": "mp-504357",
"created_at": "2022-09-04T14:43:19.448173Z",
"structure_string": "Cr16 P12 O48\n1.0\n6.214979 0.000000 0.000000\n0.000000 10.295619 0.000000\n0.000000 0.000000 15.091418\nCr P O\n16 12 48\ndirect\n0.912183 0.146674 0.129168 Cr\n0.412183 0.353326 0.129168 Cr\n0.139932 0.439156 0.889710 Cr\n0.912183 0.146674 0.370832 Cr\n0.639932 0.060844 0.889710 Cr\n0.587817 0.646674 0.870832 Cr\n0.412183 0.353326 0.370832 Cr\n0.087817 0.853326 0.629168 Cr\n0.587817 0.646674 0.629168 Cr\n0.360068 0.939156 0.110290 Cr\n0.360068 0.939156 0.389710 Cr\n0.860068 0.560844 0.110290 Cr\n0.087817 0.853326 0.870832 Cr\n0.139932 0.439156 0.610290 Cr\n0.860068 0.560844 0.389710 Cr\n0.639932 0.060844 0.610290 Cr\n0.498626 0.097778 0.250000 P\n0.136983 0.137850 0.571971 P\n0.998626 0.402222 0.250000 P\n0.363017 0.637850 0.428029 P\n0.636983 0.362150 0.928029 P\n0.863017 0.862150 0.428029 P\n0.636983 0.362150 0.571971 P\n0.863017 0.862150 0.071971 P\n0.363017 0.637850 0.071971 P\n0.501374 0.902222 0.750000 P\n0.001374 0.597778 0.750000 P\n0.136983 0.137850 0.928029 P\n0.032848 0.958887 0.115277 O\n0.248464 0.382989 0.250000 O\n0.096537 0.652864 0.662354 O\n0.185382 0.252485 0.867592 O\n0.185382 0.252485 0.632408 O\n0.096537 0.652864 0.837646 O\n0.596537 0.847136 0.662354 O\n0.251536 0.882989 0.750000 O\n0.532848 0.541113 0.115277 O\n0.057181 0.190711 0.017113 O\n0.467152 0.458887 0.884723 O\n0.596537 0.847136 0.837646 O\n0.685382 0.247515 0.867592 O\n0.903463 0.347136 0.337646 O\n0.837750 0.453549 0.560452 O\n0.467152 0.458887 0.615277 O\n0.662250 0.953549 0.439548 O\n0.942819 0.809289 0.517113 O\n0.337750 0.046451 0.939548 O\n0.662250 0.953549 0.060452 O\n0.751536 0.617011 0.750000 O\n0.967152 0.041113 0.615277 O\n0.568652 0.047915 0.750000 O\n0.557181 0.309289 0.017113 O\n0.903463 0.347136 0.162354 O\n0.532848 0.541113 0.384723 O\n0.403463 0.152864 0.337646 O\n0.814618 0.747515 0.132408 O\n0.068652 0.452085 0.750000 O\n0.557181 0.309289 0.482887 O\n0.442819 0.690711 0.517113 O\n0.431348 0.952085 0.250000 O\n0.314618 0.752485 0.132408 O\n0.442819 0.690711 0.982887 O\n0.403463 0.152864 0.162354 O\n0.814618 0.747515 0.367592 O\n0.942819 0.809289 0.982887 O\n0.837750 0.453549 0.939548 O\n0.057181 0.190711 0.482887 O\n0.337750 0.046451 0.560452 O\n0.032848 0.958887 0.384723 O\n0.967152 0.041113 0.884723 O\n0.685382 0.247515 0.632408 O\n0.748464 0.117011 0.250000 O\n0.162250 0.546451 0.439548 O\n0.314618 0.752485 0.367592 O\n0.162250 0.546451 0.060452 O\n0.931348 0.547915 0.250000 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.39034892191425,
"density_atomic": 0.07870302331714087,
"volume": 965.6554068291787,
"volume_molar": 7.651727349447868,
"formula_full": "Cr16 P12 O48",
"formula_reduced": "Cr4(PO4)3",
"formula_anonymous": "A3B4C12",
"energy": -641.8662126799999,
"energy_per_atom": -8.445608061578946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -576.90621268,
"band_gap": 0.5987999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.9985027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.033000Z",
"spacegroup": 62
},
{
"id": "mp-777299",
"created_at": "2022-09-04T14:43:19.431204Z",
"structure_string": "Li12 Fe4 O4 F12\n1.0\n6.084585 0.000000 0.000000\n0.000000 5.131991 0.000000\n0.000000 1.959967 9.717269\nLi Fe O F\n12 4 4 12\ndirect\n0.123187 0.217643 0.996174 Li\n0.631773 0.249449 0.992810 Li\n0.368227 0.249449 0.492810 Li\n0.876813 0.217643 0.496174 Li\n0.384355 0.500000 0.750000 Li\n0.615645 0.500000 0.250000 Li\n0.876813 0.782357 0.003826 Li\n0.368227 0.750551 0.007190 Li\n0.123187 0.782357 0.503826 Li\n0.631773 0.750551 0.507190 Li\n0.634953 0.000000 0.750000 Li\n0.365047 0.000000 0.250000 Li\n0.868307 0.500000 0.750000 Fe\n0.131693 0.500000 0.250000 Fe\n0.102420 0.000000 0.750000 Fe\n0.897580 0.000000 0.250000 Fe\n0.126966 0.859555 0.130863 O\n0.873034 0.859555 0.630863 O\n0.873034 0.140445 0.869137 O\n0.126966 0.140445 0.369137 O\n0.853433 0.389481 0.118870 F\n0.393268 0.371812 0.120876 F\n0.146567 0.389481 0.618870 F\n0.606732 0.628188 0.879124 F\n0.606732 0.371812 0.620876 F\n0.146567 0.610519 0.881130 F\n0.393268 0.628188 0.379124 F\n0.853433 0.610519 0.381130 F\n0.625744 0.877650 0.130037 F\n0.374256 0.122350 0.869963 F\n0.374256 0.877650 0.630037 F\n0.625744 0.122350 0.369963 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.2761315224697536,
"density_atomic": 0.10546027620998527,
"volume": 303.43178635606637,
"volume_molar": 5.710340401545247,
"formula_full": "Li12 Fe4 O4 F12",
"formula_reduced": "Li3FeOF3",
"formula_anonymous": "ABC3D3",
"energy": -184.1364906,
"energy_per_atom": -5.75426533125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.8204906,
"band_gap": 3.6437,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.000083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.170000Z",
"spacegroup": 13
},
{
"id": "mp-1215050",
"created_at": "2022-09-04T14:43:19.435336Z",
"structure_string": "Ba4 C8 O18\n1.0\n6.288057 0.035784 0.569468\n0.615305 7.856704 3.842393\n0.031978 -0.070821 9.551867\nBa C O\n4 8 18\ndirect\n0.209859 0.141114 0.572497 Ba\n0.790141 0.858886 0.427503 Ba\n0.719779 0.469612 0.198659 Ba\n0.280221 0.530388 0.801341 Ba\n0.386132 0.209308 0.192982 C\n0.613868 0.790692 0.807018 C\n0.329606 0.683541 0.371540 C\n0.670394 0.316459 0.628460 C\n0.188426 0.587315 0.316251 C\n0.811574 0.412685 0.683749 C\n0.137535 0.220984 0.188282 C\n0.862465 0.779016 0.811718 C\n0.487525 0.296506 0.068452 O\n0.512475 0.703494 0.931548 O\n0.280269 0.460587 0.296387 O\n0.719731 0.539413 0.703613 O\n0.239496 0.741442 0.465116 O\n0.760504 0.258558 0.534884 O\n0.008691 0.365225 0.696571 O\n0.991309 0.634775 0.303429 O\n0.475044 0.308905 0.674957 O\n0.524956 0.691095 0.325043 O\n0.030371 0.143454 0.315686 O\n0.969629 0.856546 0.684314 O\n0.468695 0.121020 0.323862 O\n0.531305 0.878980 0.676138 O\n0.055538 0.314066 0.060376 O\n0.944462 0.685934 0.939624 O\n0.914225 0.011055 0.031913 O\n0.085775 0.988945 0.968087 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"C",
"O"
],
"chemical_system": "Ba-C-O",
"density": 3.2751767843531687,
"density_atomic": 0.06339384746346835,
"volume": 473.23204380816213,
"volume_molar": 9.499566599850795,
"formula_full": "Ba4 C8 O18",
"formula_reduced": "Ba2C4O9",
"formula_anonymous": "A2B4C9",
"energy": -224.71714394,
"energy_per_atom": -7.490571464666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.81914394,
"band_gap": 0.9908,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9977212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.763000Z",
"spacegroup": 2
},
{
"id": "mp-1220755",
"created_at": "2022-09-04T14:43:19.591292Z",
"structure_string": "Nd2 Ga3 Fe14 C2\n1.0\n4.363486 4.873214 0.000000\n-4.363486 4.873214 0.000000\n0.000000 0.937197 6.451990\nNd Ga Fe C\n2 3 14 2\ndirect\n0.348398 0.348398 0.336310 Nd\n0.651602 0.651602 0.663690 Nd\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.092283 0.092283 0.093584 Fe\n0.907717 0.907717 0.906416 Fe\n0.657354 0.657354 0.151659 Fe\n0.654892 0.148522 0.656950 Fe\n0.148522 0.654892 0.656950 Fe\n0.342646 0.342646 0.848341 Fe\n0.345108 0.851478 0.343050 Fe\n0.851478 0.345108 0.343050 Fe\n0.714570 0.285430 0.000000 Fe\n0.286026 0.000712 0.713379 Fe\n0.999288 0.713974 0.286621 Fe\n0.713974 0.999288 0.286621 Fe\n0.000712 0.286026 0.713379 Fe\n0.285430 0.714570 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Nd",
"Ga",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ga-Nd",
"density": 7.8883986042468255,
"density_atomic": 0.0765326133479681,
"volume": 274.39282524588634,
"volume_molar": 7.868724843641949,
"formula_full": "Nd2 Ga3 Fe14 C2",
"formula_reduced": "Nd2Ga3(Fe7C)2",
"formula_anonymous": "A2B2C3D14",
"energy": -157.83344252,
"energy_per_atom": -7.515878215238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.83344252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0034464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.088000Z",
"spacegroup": 12
},
{
"id": "mp-1221680",
"created_at": "2022-09-04T14:43:19.768813Z",
"structure_string": "Mn2 Co2 B4\n1.0\n2.967945 0.000000 0.000000\n0.000000 4.001218 0.000000\n0.000000 0.000000 5.344404\nMn Co B\n2 2 4\ndirect\n0.500000 0.377539 0.320271 Mn\n0.500000 0.622461 0.820271 Mn\n0.000000 0.131634 0.679997 Co\n0.000000 0.868366 0.179997 Co\n0.000000 0.641682 0.536027 B\n0.000000 0.358318 0.036027 B\n0.500000 0.878108 0.463705 B\n0.500000 0.121892 0.963705 B\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Co",
"B"
],
"chemical_system": "B-Co-Mn",
"density": 7.090051312469029,
"density_atomic": 0.12604994024518565,
"volume": 63.46690830982406,
"volume_molar": 4.777583193047177,
"formula_full": "Mn2 Co2 B4",
"formula_reduced": "MnCoB2",
"formula_anonymous": "ABC2",
"energy": -62.40402172,
"energy_per_atom": -7.800502715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.40402172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0163955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.699000Z",
"spacegroup": 26
},
{
"id": "mp-1665344",
"created_at": "2022-09-04T14:43:19.840385Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n-0.000054 4.731696 0.000039\n0.000340 0.000062 5.931365\n10.148364 -0.000119 0.000551\nLi Ni P O\n4 4 4 16\ndirect\n0.498227 0.752707 0.247922 Li\n0.501718 0.252837 0.251983 Li\n0.001748 0.247139 0.748018 Li\n0.998260 0.747247 0.752082 Li\n0.019129 0.502031 0.474249 Ni\n0.519182 0.998234 0.525755 Ni\n0.980724 0.001809 0.025845 Ni\n0.480945 0.498155 0.974127 Ni\n0.916604 0.502185 0.155770 P\n0.083472 0.002280 0.344193 P\n0.583452 0.497760 0.655808 P\n0.416554 0.997752 0.844230 P\n0.774853 0.708986 0.084405 O\n0.225064 0.209145 0.415574 O\n0.725084 0.290923 0.584427 O\n0.274866 0.790920 0.915570 O\n0.775229 0.294523 0.084867 O\n0.224773 0.794553 0.415169 O\n0.724742 0.705513 0.584869 O\n0.275236 0.205414 0.915142 O\n0.240904 0.501854 0.150041 O\n0.759047 0.001857 0.349863 O\n0.259022 0.498149 0.650162 O\n0.740877 0.998081 0.849944 O\n0.200798 0.002768 0.201081 O\n0.799302 0.502697 0.298893 O\n0.299324 0.997290 0.701104 O\n0.700862 0.497192 0.798908 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.7454386851249852,
"density_atomic": 0.09830837379481248,
"volume": 284.8180568874134,
"volume_molar": 6.125765819877468,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -197.78613564,
"energy_per_atom": -7.063790558571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.63013564,
"band_gap": 4.322699999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.885000Z",
"spacegroup": 19
},
{
"id": "mp-1213365",
"created_at": "2022-09-04T14:43:19.459109Z",
"structure_string": "Fe2 Cu4 S4 O16\n1.0\n-5.876724 0.000000 3.550129\n0.000000 -6.527283 0.000000\n4.884239 0.000000 6.075388\nFe Cu S O\n2 4 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.201859 0.773885 0.711974 Cu\n0.798141 0.226115 0.288026 Cu\n0.298141 0.273885 0.788026 Cu\n0.701859 0.726115 0.211974 Cu\n0.226776 0.090156 0.385374 S\n0.773224 0.909844 0.614626 S\n0.273224 0.590156 0.114626 S\n0.726776 0.409844 0.885374 S\n0.679810 0.471526 0.321895 O\n0.320190 0.528474 0.678105 O\n0.820190 0.971526 0.178105 O\n0.179810 0.028474 0.821895 O\n0.447281 0.716028 0.065016 O\n0.552719 0.283972 0.934984 O\n0.052719 0.216028 0.434984 O\n0.947281 0.783972 0.565016 O\n0.278191 0.594966 0.309935 O\n0.721809 0.405034 0.690064 O\n0.221809 0.094966 0.190064 O\n0.778191 0.905034 0.809936 O\n0.087273 0.702165 0.035544 O\n0.912727 0.297835 0.964456 O\n0.412727 0.202165 0.464456 O\n0.587273 0.797835 0.535544 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Fe",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Fe-O-S",
"density": 3.5976706387451722,
"density_atomic": 0.07509523141166626,
"volume": 346.2270441310715,
"volume_molar": 8.01933844106171,
"formula_full": "Fe2 Cu4 S4 O16",
"formula_reduced": "FeCu2(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -161.69479396999998,
"energy_per_atom": -6.219030537307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.19079397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.426000Z",
"spacegroup": 14
}
]
}