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_theoretical&page=111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=109",
"results": [
{
"id": "mp-1663809",
"created_at": "2022-09-04T14:47:00.188551Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000255 4.995827 0.000119\n-0.203378 0.000201 8.502229\n7.825611 -0.000498 -1.401089\nLi Mn P O\n4 4 4 16\ndirect\n0.030930 0.543416 0.137053 Li\n0.530857 0.456581 0.862913 Li\n0.963170 0.957259 0.657192 Li\n0.463457 0.042687 0.342715 Li\n0.981355 0.177720 0.030657 Mn\n0.481192 0.822355 0.969435 Mn\n0.398487 0.724632 0.487747 Mn\n0.898799 0.275309 0.512406 Mn\n0.542198 0.379536 0.229480 P\n0.042008 0.620502 0.770509 P\n0.992906 0.902244 0.259952 P\n0.492801 0.097713 0.740050 P\n0.150446 0.964083 0.114604 O\n0.650306 0.035994 0.885511 O\n0.095626 0.474536 0.625784 O\n0.595644 0.525547 0.374162 O\n0.209673 0.603927 0.932224 O\n0.709873 0.396091 0.067781 O\n0.695693 0.872790 0.209936 O\n0.195545 0.127152 0.789971 O\n0.535182 0.965725 0.574362 O\n0.035138 0.034178 0.425694 O\n0.741002 0.644634 0.814838 O\n0.241235 0.355368 0.185024 O\n0.155574 0.772843 0.710553 O\n0.655807 0.227223 0.289513 O\n0.619844 0.254055 0.705156 O\n0.120022 0.745899 0.294777 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1477501033280624,
"density_atomic": 0.08459867078488291,
"volume": 330.9744673317417,
"volume_molar": 7.118481536563466,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -217.91747142000003,
"energy_per_atom": -7.782766836428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.25347142,
"band_gap": 3.7109,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0001012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.061000Z",
"spacegroup": 4
},
{
"id": "mp-1219137",
"created_at": "2022-09-04T14:46:55.967256Z",
"structure_string": "Sm2 Ga3 Cu1\n1.0\n3.737199 0.000000 0.000000\n0.000000 4.417690 0.000000\n0.000000 0.000000 7.643910\nSm Ga Cu\n2 3 1\ndirect\n0.000000 0.500000 0.002486 Sm\n0.000000 0.000000 0.497552 Sm\n0.500000 0.000000 0.835810 Ga\n0.500000 0.000000 0.174566 Ga\n0.500000 0.500000 0.658300 Ga\n0.500000 0.500000 0.331286 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Sm",
"density": 7.545295766658501,
"density_atomic": 0.04754383656214109,
"volume": 126.19932327417112,
"volume_molar": 12.666501476230042,
"formula_full": "Sm2 Ga3 Cu1",
"formula_reduced": "Sm2Ga3Cu",
"formula_anonymous": "AB2C3",
"energy": -26.11778856,
"energy_per_atom": -4.35296476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.11778856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.779000Z",
"spacegroup": 25
},
{
"id": "mp-1210486",
"created_at": "2022-09-04T14:46:54.976971Z",
"structure_string": "Na2 H20 C12 N14 O14\n1.0\n7.009280 0.129065 0.346220\n3.460521 7.725800 3.182099\n0.110020 0.041607 11.611892\nNa H C N O\n2 20 12 14 14\ndirect\n0.227669 0.312700 0.051856 Na\n0.772331 0.687300 0.948144 Na\n0.583241 0.200285 0.339531 H\n0.416759 0.799715 0.660469 H\n0.175244 0.001217 0.094984 H\n0.824756 0.998783 0.905016 H\n0.320425 0.003155 0.991766 H\n0.679575 0.996845 0.008234 H\n0.126473 0.634060 0.117765 H\n0.873527 0.365940 0.882235 H\n0.209492 0.656780 0.987788 H\n0.790508 0.343220 0.012212 H\n0.554493 0.558461 0.154829 H\n0.445507 0.441539 0.845171 H\n0.522062 0.167487 0.746592 H\n0.477938 0.832513 0.253408 H\n0.768178 0.506551 0.223701 H\n0.231822 0.493449 0.776299 H\n0.584986 0.120599 0.626518 H\n0.415014 0.879401 0.373482 H\n0.330438 0.417444 0.556484 H\n0.669562 0.582556 0.443516 H\n0.084262 0.665640 0.508636 C\n0.915738 0.334360 0.491364 C\n0.101441 0.197175 0.358958 C\n0.898559 0.802825 0.641042 C\n0.191235 0.048436 0.571098 C\n0.808765 0.951564 0.428902 C\n0.265078 0.531710 0.362243 C\n0.734922 0.468290 0.637757 C\n0.724387 0.095832 0.205184 C\n0.275613 0.904168 0.794816 C\n0.008382 0.187219 0.717508 C\n0.991618 0.812781 0.282492 C\n0.038406 0.190296 0.594253 N\n0.961594 0.809704 0.405747 N\n0.223301 0.047476 0.459293 N\n0.776699 0.952524 0.540707 N\n0.696047 0.090385 0.327078 N\n0.303953 0.909615 0.672922 N\n0.137524 0.673761 0.264889 N\n0.862476 0.326239 0.735111 N\n0.233348 0.531086 0.483114 N\n0.766652 0.468914 0.516886 N\n0.056728 0.659344 0.622171 N\n0.943272 0.340656 0.377829 N\n0.123882 0.045625 0.813194 N\n0.876118 0.954375 0.186806 N\n0.485756 0.210158 0.656683 O\n0.514244 0.789842 0.343317 O\n0.307662 0.010744 0.073978 O\n0.692338 0.989256 0.926022 O\n0.408125 0.402353 0.349213 O\n0.591875 0.597647 0.650787 O\n0.121515 0.607576 0.042383 O\n0.878485 0.392424 0.957617 O\n0.609527 0.230331 0.118402 O\n0.390473 0.769669 0.881598 O\n0.133234 0.200560 0.252169 O\n0.866766 0.799440 0.747831 O\n0.670242 0.592766 0.148904 O\n0.329758 0.407234 0.851096 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Na",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O",
"density": 1.681492736042852,
"density_atomic": 0.09959885757506526,
"volume": 622.4970999619358,
"volume_molar": 6.04639541719769,
"formula_full": "Na2 H20 C12 N14 O14",
"formula_reduced": "NaH10C6(NO)7",
"formula_anonymous": "AB6C7D7E10",
"energy": -422.66226138,
"energy_per_atom": -6.817133248064517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.99026138,
"band_gap": 3.7554,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.651000Z",
"spacegroup": 2
},
{
"id": "mp-1340758",
"created_at": "2022-09-04T14:47:00.216787Z",
"structure_string": "Y4 Cu4 O12\n1.0\n5.262028 0.000000 0.000000\n0.000000 5.666390 0.000000\n0.000000 0.000000 7.494229\nY Cu O\n4 4 12\ndirect\n0.520340 0.424417 0.250000 Y\n0.020340 0.075583 0.750000 Y\n0.979660 0.924417 0.250000 Y\n0.479660 0.575583 0.750000 Y\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.199085 0.805380 0.948522 O\n0.699085 0.694620 0.051478 O\n0.300915 0.305380 0.551478 O\n0.800915 0.194620 0.448522 O\n0.800915 0.194620 0.051478 O\n0.300915 0.305380 0.948522 O\n0.699085 0.694620 0.448522 O\n0.199085 0.805380 0.551478 O\n0.603314 0.968901 0.750000 O\n0.103314 0.531099 0.250000 O\n0.896686 0.468901 0.750000 O\n0.396686 0.031099 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Cu",
"O"
],
"chemical_system": "Cu-O-Y",
"density": 5.958386637879136,
"density_atomic": 0.08950420079269483,
"volume": 223.45319909981657,
"volume_molar": 6.728333091257004,
"formula_full": "Y4 Cu4 O12",
"formula_reduced": "YCuO3",
"formula_anonymous": "ABC3",
"energy": -149.97036926,
"energy_per_atom": -7.498518463000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.72636926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.954000Z",
"spacegroup": 62
},
{
"id": "mp-1111865",
"created_at": "2022-09-04T14:46:55.980301Z",
"structure_string": "Cs2 Li1 Bi1 Br6\n1.0\n0.000000 5.672836 5.672836\n5.672836 0.000000 5.672836\n5.672836 5.672836 0.000000\nCs Li Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.746353 0.253647 0.253647 Br\n0.253647 0.253647 0.746353 Br\n0.253647 0.746353 0.746353 Br\n0.253647 0.746353 0.253647 Br\n0.746353 0.253647 0.746353 Br\n0.746353 0.746353 0.253647 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-Cs-Li",
"density": 4.3713183415812,
"density_atomic": 0.02738856756678643,
"volume": 365.11584534734124,
"volume_molar": 21.987790143880805,
"formula_full": "Cs2 Li1 Bi1 Br6",
"formula_reduced": "Cs2LiBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.27610573,
"energy_per_atom": -3.427610573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.07210573,
"band_gap": 2.9154,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.999000Z",
"spacegroup": 225
},
{
"id": "mp-581496",
"created_at": "2022-09-04T14:47:00.447921Z",
"structure_string": "Ce3 Ag4 Sn4\n1.0\n-2.168613 4.238579 8.287507\n2.168613 -4.238579 8.287507\n2.168613 4.238579 -8.287507\nCe Ag Sn\n3 4 4\ndirect\n0.179902 0.179902 0.000000 Ce\n0.820098 0.820098 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.583352 0.377517 0.205835 Ag\n0.828319 0.622483 0.205835 Ag\n0.416648 0.622483 0.794165 Ag\n0.171681 0.377517 0.794165 Ag\n0.311607 0.811607 0.500000 Sn\n0.159681 0.000000 0.159681 Sn\n0.840319 0.000000 0.840319 Sn\n0.688393 0.188393 0.500000 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ce",
"Ag",
"Sn"
],
"chemical_system": "Ag-Ce-Sn",
"density": 7.229741274446956,
"density_atomic": 0.03609993721904052,
"volume": 304.7096711901806,
"volume_molar": 16.68185937127804,
"formula_full": "Ce3 Ag4 Sn4",
"formula_reduced": "Ce3(AgSn)4",
"formula_anonymous": "A3B4C4",
"energy": -45.952465200000006,
"energy_per_atom": -4.177496836363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.952465200000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4682186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.887000Z",
"spacegroup": 71
},
{
"id": "mp-776590",
"created_at": "2022-09-04T14:47:00.068644Z",
"structure_string": "Li18 P16 W6 O58\n1.0\n5.028002 -8.708756 0.000000\n5.028002 8.708756 0.000000\n0.000000 0.000000 14.036033\nLi P W O\n18 16 6 58\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.332590 0.232150 0.563222 Li\n0.332590 0.100440 0.063222 Li\n0.767850 0.667410 0.063222 Li\n0.666667 0.333333 0.381073 Li\n0.666667 0.333333 0.881073 Li\n0.899560 0.667410 0.563222 Li\n0.767850 0.100440 0.563222 Li\n0.100440 0.767850 0.936778 Li\n0.899560 0.232150 0.063222 Li\n0.232150 0.899560 0.436778 Li\n0.100440 0.332590 0.436778 Li\n0.333333 0.666667 0.618927 Li\n0.333333 0.666667 0.118927 Li\n0.232150 0.332590 0.936778 Li\n0.667410 0.899560 0.936778 Li\n0.667410 0.767850 0.436778 Li\n0.312784 0.226043 0.345755 P\n0.312784 0.086741 0.845755 P\n0.773957 0.687216 0.845755 P\n0.666667 0.333333 0.118421 P\n0.666667 0.333333 0.618421 P\n0.913259 0.687216 0.345755 P\n0.086741 0.773957 0.154245 P\n0.773957 0.086741 0.345755 P\n0.226043 0.913259 0.654245 P\n0.913259 0.226043 0.845755 P\n0.086741 0.312784 0.654245 P\n0.333333 0.666667 0.881579 P\n0.333333 0.666667 0.381579 P\n0.226043 0.312784 0.154245 P\n0.687216 0.913259 0.154245 P\n0.687216 0.773957 0.654245 P\n0.432803 0.432803 0.750000 W\n0.567197 0.567197 0.250000 W\n0.432803 0.000000 0.250000 W\n0.567197 0.000000 0.750000 W\n0.000000 0.567197 0.750000 W\n0.000000 0.432803 0.250000 W\n0.218255 0.218255 0.250000 O\n0.228071 0.221741 0.067784 O\n0.320243 0.243124 0.847551 O\n0.218255 0.000000 0.750000 O\n0.228071 0.006330 0.567784 O\n0.320243 0.077120 0.347551 O\n0.476608 0.364256 0.338339 O\n0.513241 0.318059 0.656259 O\n0.635744 0.523392 0.838339 O\n0.778259 0.771929 0.567784 O\n0.781745 0.781745 0.750000 O\n0.756876 0.679757 0.347551 O\n0.513241 0.195182 0.156259 O\n0.476608 0.112352 0.838339 O\n0.681941 0.486759 0.156259 O\n0.666667 0.333333 0.010738 O\n0.666667 0.333333 0.510738 O\n0.804818 0.486759 0.656259 O\n0.635744 0.112352 0.338339 O\n0.681941 0.195182 0.656259 O\n0.922880 0.679757 0.847551 O\n0.000000 0.781745 0.250000 O\n0.993670 0.771929 0.067784 O\n0.006330 0.778259 0.432216 O\n0.887648 0.523392 0.338339 O\n0.804818 0.318059 0.156259 O\n0.077120 0.756876 0.652449 O\n0.887648 0.364256 0.838339 O\n0.756876 0.077120 0.847551 O\n0.221741 0.993670 0.932216 O\n0.778259 0.006330 0.067784 O\n0.781745 0.000000 0.250000 O\n0.243124 0.922880 0.152449 O\n0.112352 0.635744 0.161661 O\n0.922880 0.243124 0.347551 O\n0.195182 0.681941 0.843741 O\n0.112352 0.476608 0.661661 O\n0.993670 0.221741 0.567784 O\n0.006330 0.228071 0.932216 O\n0.000000 0.218255 0.750000 O\n0.077120 0.320243 0.152449 O\n0.318059 0.804818 0.343741 O\n0.364256 0.887648 0.661661 O\n0.195182 0.513241 0.343741 O\n0.333333 0.666667 0.989262 O\n0.333333 0.666667 0.489262 O\n0.318059 0.513241 0.843741 O\n0.523392 0.887648 0.161661 O\n0.486759 0.804818 0.843741 O\n0.243124 0.320243 0.652449 O\n0.221741 0.228071 0.432216 O\n0.364256 0.476608 0.161661 O\n0.486759 0.681941 0.343741 O\n0.523392 0.635744 0.661661 O\n0.679757 0.922880 0.652449 O\n0.771929 0.993670 0.432216 O\n0.679757 0.756876 0.152449 O\n0.771929 0.778259 0.932216 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 3.581942579007909,
"density_atomic": 0.07972602930077398,
"volume": 1229.2095926449033,
"volume_molar": 7.553544071887621,
"formula_full": "Li18 P16 W6 O58",
"formula_reduced": "Li9P8W3O29",
"formula_anonymous": "A3B8C9D29",
"energy": -738.99463017,
"energy_per_atom": -7.54076153234694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -672.52063017,
"band_gap": 4.3885000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9995518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.481000Z",
"spacegroup": 165
},
{
"id": "mp-1206915",
"created_at": "2022-09-04T14:47:00.070312Z",
"structure_string": "Co1 Ag1 F3\n1.0\n4.383699 0.000000 0.000000\n0.000000 4.383699 0.000000\n0.000000 0.000000 4.383699\nCo Ag F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Co",
"Ag",
"F"
],
"chemical_system": "Ag-Co-F",
"density": 4.411440354630911,
"density_atomic": 0.059353703838794555,
"volume": 84.24074112678909,
"volume_molar": 10.146192015844898,
"formula_full": "Co1 Ag1 F3",
"formula_reduced": "CoAgF3",
"formula_anonymous": "ABC3",
"energy": -19.91811142,
"energy_per_atom": -3.983622284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.89411142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8372664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.480000Z",
"spacegroup": 221
},
{
"id": "mp-1517297",
"created_at": "2022-09-04T14:46:55.950763Z",
"structure_string": "Sr1 Eu1 Co4 O12\n1.0\n5.425233 0.000000 -0.000000\n-0.000000 5.425233 -0.000000\n0.000000 0.000000 7.657211\nSr Eu Co O\n1 1 4 12\ndirect\n0.000000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Eu\n0.000000 0.500000 0.744372 Co\n0.000000 0.500000 0.255628 Co\n0.500000 -0.000000 0.255628 Co\n0.500000 -0.000000 0.744372 Co\n0.256878 0.256878 0.242438 O\n0.256878 0.256878 0.757562 O\n0.743122 0.743122 0.242438 O\n0.743122 0.743122 0.757562 O\n0.743122 0.256878 0.757562 O\n0.743122 0.256878 0.242438 O\n0.256878 0.743122 0.757562 O\n0.256878 0.743122 0.242438 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Eu",
"Co",
"O"
],
"chemical_system": "Co-Eu-O-Sr",
"density": 4.916647279091251,
"density_atomic": 0.07986658244280444,
"volume": 225.37586371484593,
"volume_molar": 7.54025097331877,
"formula_full": "Sr1 Eu1 Co4 O12",
"formula_reduced": "SrEu(CoO3)4",
"formula_anonymous": "ABC4D12",
"energy": -117.96025359,
"energy_per_atom": -6.5533474216666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.16425359,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.6540496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.392000Z",
"spacegroup": 123
},
{
"id": "mp-758142",
"created_at": "2022-09-04T14:47:00.388460Z",
"structure_string": "Li6 Ti1 Fe3 P6 O24\n1.0\n8.577264 0.000000 0.000000\n4.107318 7.595455 0.000000\n4.089045 2.457388 7.203990\nLi Ti Fe P O\n6 1 3 6 24\ndirect\n0.972899 0.000111 0.991756 Li\n0.253277 0.642961 0.846644 Li\n0.519911 0.502989 0.492005 Li\n0.718088 0.347438 0.152242 Li\n0.345818 0.154697 0.711780 Li\n0.154635 0.717918 0.345963 Li\n0.148885 0.149350 0.150401 Ti\n0.853647 0.861072 0.852511 Fe\n0.645941 0.646183 0.635678 Fe\n0.351669 0.351182 0.349615 Fe\n0.950013 0.556253 0.252511 P\n0.554460 0.254269 0.950360 P\n0.252078 0.952245 0.552960 P\n0.756105 0.041114 0.454552 P\n0.452121 0.755320 0.035759 P\n0.043732 0.460331 0.757012 P\n0.868915 0.501433 0.716921 O\n0.706073 0.878347 0.483364 O\n0.941655 0.735679 0.082239 O\n0.461629 0.709738 0.877745 O\n0.760346 0.560331 0.408820 O\n0.010489 0.382719 0.193752 O\n0.741008 0.096584 0.918293 O\n0.534610 0.423534 0.771374 O\n0.407342 0.759407 0.560820 O\n0.821683 0.997916 0.610646 O\n0.914923 0.071926 0.260013 O\n0.621010 0.808460 0.982477 O\n0.382777 0.189315 0.015516 O\n0.095816 0.922553 0.743625 O\n0.188877 0.008687 0.384878 O\n0.595377 0.229917 0.438473 O\n0.438418 0.596537 0.224851 O\n0.262365 0.919198 0.070748 O\n0.025038 0.615058 0.812098 O\n0.229180 0.434825 0.594978 O\n0.537884 0.310199 0.102110 O\n0.067788 0.267318 0.918265 O\n0.313326 0.101978 0.530965 O\n0.100190 0.533912 0.316282 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.925592949773846,
"density_atomic": 0.08522839647671081,
"volume": 469.3271451015771,
"volume_molar": 7.0658853257266045,
"formula_full": "Li6 Ti1 Fe3 P6 O24",
"formula_reduced": "Li6TiFe3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -299.76034541,
"energy_per_atom": -7.49400863525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.50434541,
"band_gap": 1.3799,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.681000Z",
"spacegroup": 1
},
{
"id": "mp-1026868",
"created_at": "2022-09-04T14:47:00.404360Z",
"structure_string": "Mg14 Cr1 Cu1\n1.0\n6.274426 0.000000 -0.000000\n-3.137213 5.433812 -0.000000\n0.000000 -0.000000 9.935446\nMg Cr Cu\n14 1 1\ndirect\n0.165272 0.832636 0.125000 Mg\n0.168842 0.834420 0.625000 Mg\n0.667364 0.334728 0.125000 Mg\n0.665580 0.331158 0.625000 Mg\n0.667364 0.832636 0.125000 Mg\n0.665580 0.834420 0.625000 Mg\n0.327498 0.172502 0.371737 Mg\n0.327498 0.172502 0.878263 Mg\n0.327498 0.654997 0.371737 Mg\n0.327498 0.654997 0.878263 Mg\n0.845003 0.172502 0.371737 Mg\n0.845003 0.172502 0.878263 Mg\n0.833333 0.666667 0.374957 Mg\n0.833333 0.666667 0.875043 Mg\n0.166667 0.333333 0.625000 Cr\n0.166667 0.333333 0.125000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"Cu"
],
"chemical_system": "Cr-Cu-Mg",
"density": 2.234441401944169,
"density_atomic": 0.04723392168704489,
"volume": 338.73960553202187,
"volume_molar": 12.74960990937944,
"formula_full": "Mg14 Cr1 Cu1",
"formula_reduced": "Mg14CrCu",
"formula_anonymous": "ABC14",
"energy": -34.75440107,
"energy_per_atom": -2.172150066875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.75440107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7510502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.467000Z",
"spacegroup": 187
},
{
"id": "mp-771696",
"created_at": "2022-09-04T14:47:07.451100Z",
"structure_string": "V4 Cr2 P6 O24\n1.0\n7.423051 -4.302541 0.000000\n7.423051 4.302541 0.000000\n4.929217 0.000000 7.022561\nV Cr P O\n4 2 6 24\ndirect\n0.356366 0.356366 0.356366 V\n0.856366 0.856366 0.856366 V\n0.143634 0.143634 0.143634 V\n0.643634 0.643634 0.643634 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.750000 0.043097 0.456903 P\n0.043097 0.456903 0.750000 P\n0.456903 0.750000 0.043097 P\n0.543097 0.250000 0.956903 P\n0.956903 0.543097 0.250000 P\n0.250000 0.956903 0.543097 P\n0.884696 0.493549 0.689743 O\n0.493549 0.689743 0.884696 O\n0.689743 0.884696 0.493549 O\n0.913228 0.059761 0.259253 O\n0.810257 0.006451 0.615304 O\n0.586772 0.240747 0.440239 O\n0.059761 0.259253 0.913228 O\n0.240747 0.440239 0.586772 O\n0.384696 0.189743 0.993549 O\n0.440239 0.586772 0.240747 O\n0.740747 0.086772 0.940239 O\n0.993549 0.384696 0.189743 O\n0.006451 0.615304 0.810257 O\n0.259253 0.913228 0.059761 O\n0.559761 0.413228 0.759253 O\n0.615304 0.810257 0.006451 O\n0.759253 0.559761 0.413228 O\n0.940239 0.740747 0.086772 O\n0.413228 0.759253 0.559761 O\n0.189743 0.993549 0.384696 O\n0.086772 0.940239 0.740747 O\n0.310257 0.115304 0.506451 O\n0.506451 0.310257 0.115304 O\n0.115304 0.506451 0.310257 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P-V",
"density": 3.2486729333695292,
"density_atomic": 0.08025452393986295,
"volume": 448.5728434072558,
"volume_molar": 7.503802233644256,
"formula_full": "V4 Cr2 P6 O24",
"formula_reduced": "V2Cr(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -299.31062412999995,
"energy_per_atom": -8.31418400361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.02462413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0032984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.585000Z",
"spacegroup": 167
}
]
}